Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_chlorobenzene.com Output=Isavuconazole_GALJUC_2113413_APF_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-108365.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= 108367. 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 4-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solve nt=chlorobenzene) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=14,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=14,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.95965 7.96948 6.67737 F -2.04413 10.78924 2.78917 F 2.35024 9.42348 -0.07997 O 1.08785 8.44103 4.42948 N 1.11741 11.18398 5.11071 N 2.07151 10.90407 6.02363 N 2.76451 12.54692 4.6268 N -0.47803 7.38176 6.48776 N 3.75422 4.21568 11.99903 C 3.03324 11.74652 5.6903 C 1.5511 12.16025 4.2869 C -0.11622 10.43758 5.09387 C -0.05796 9.19763 4.15768 C -1.34483 8.32743 4.36299 C -1.34004 7.09809 3.44506 C -1.46086 7.88507 5.79564 C -2.17893 7.28137 8.04204 C -0.85686 7.03939 7.7678 C 2.97668 4.70011 11.28344 C 0.12938 6.45103 8.68481 C -0.10021 6.40002 10.06696 C 0.82711 5.82598 10.92086 C 2.01691 5.29356 10.40476 C 2.26126 5.34963 9.02639 C 1.32529 5.92306 8.17986 C 0.04504 9.65652 2.70722 C 1.16455 9.32356 1.94347 C 1.26482 9.75939 0.63043 C 0.28087 10.52981 0.0289 C -0.84029 10.87065 0.77878 C -0.93756 10.43314 2.08963 H 3.96258 11.7889 6.24163 H 0.95554 12.55155 3.4736 H 0.96974 8.05624 5.31655 H -2.21369 8.94857 4.12519 H -2.72907 7.07155 8.94782 H -1.00415 6.83212 10.48477 H 0.64412 5.79369 11.98967 H 3.18365 4.94066 8.62777 H 1.51011 5.9618 7.11218 H 1.95332 8.72954 2.38777 H 0.39597 10.8527 -0.99965 H -1.64184 11.47043 0.36159 H -0.93334 11.0981 4.79606 H -0.28631 10.11222 6.12213 H -0.44355 6.50103 3.6252 H -2.22004 6.47621 3.6304 H -1.3488 7.40229 2.39551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.741 estimate D2E/DX2 ! ! R2 R(1,17) 1.7162 estimate D2E/DX2 ! ! R3 R(2,31) 1.3567 estimate D2E/DX2 ! ! R4 R(3,28) 1.34 estimate D2E/DX2 ! ! R5 R(4,13) 1.3997 estimate D2E/DX2 ! ! R6 R(4,34) 0.9741 estimate D2E/DX2 ! ! R7 R(5,6) 1.3498 estimate D2E/DX2 ! ! R8 R(5,11) 1.349 estimate D2E/DX2 ! ! R9 R(5,12) 1.442 estimate D2E/DX2 ! ! R10 R(6,10) 1.3213 estimate D2E/DX2 ! ! R11 R(7,10) 1.3579 estimate D2E/DX2 ! ! R12 R(7,11) 1.3181 estimate D2E/DX2 ! ! R13 R(8,16) 1.3032 estimate D2E/DX2 ! ! R14 R(8,18) 1.3781 estimate D2E/DX2 ! ! R15 R(9,19) 1.1625 estimate D2E/DX2 ! ! R16 R(10,32) 1.0814 estimate D2E/DX2 ! ! R17 R(11,33) 1.0813 estimate D2E/DX2 ! ! R18 R(12,13) 1.5548 estimate D2E/DX2 ! ! R19 R(12,44) 1.0921 estimate D2E/DX2 ! ! R20 R(12,45) 1.0918 estimate D2E/DX2 ! ! R21 R(13,14) 1.567 estimate D2E/DX2 ! ! R22 R(13,26) 1.5248 estimate D2E/DX2 ! ! R23 R(14,15) 1.5342 estimate D2E/DX2 ! ! R24 R(14,16) 1.5039 estimate D2E/DX2 ! ! R25 R(14,35) 1.0942 estimate D2E/DX2 ! ! R26 R(15,46) 1.0921 estimate D2E/DX2 ! ! R27 R(15,47) 1.0934 estimate D2E/DX2 ! ! R28 R(15,48) 1.0928 estimate D2E/DX2 ! ! R29 R(17,18) 1.3717 estimate D2E/DX2 ! ! R30 R(17,36) 1.0803 estimate D2E/DX2 ! ! R31 R(18,20) 1.4696 estimate D2E/DX2 ! ! R32 R(19,23) 1.4302 estimate D2E/DX2 ! ! R33 R(20,21) 1.402 estimate D2E/DX2 ! ! R34 R(20,25) 1.4014 estimate D2E/DX2 ! ! R35 R(21,22) 1.3851 estimate D2E/DX2 ! ! R36 R(21,37) 1.0855 estimate D2E/DX2 ! ! R37 R(22,23) 1.402 estimate D2E/DX2 ! ! R38 R(22,38) 1.0848 estimate D2E/DX2 ! ! R39 R(23,24) 1.401 estimate D2E/DX2 ! ! R40 R(24,25) 1.3862 estimate D2E/DX2 ! ! R41 R(24,39) 1.0849 estimate D2E/DX2 ! ! R42 R(25,40) 1.0843 estimate D2E/DX2 ! ! R43 R(26,27) 1.3955 estimate D2E/DX2 ! ! R44 R(26,31) 1.3964 estimate D2E/DX2 ! ! R45 R(27,28) 1.3871 estimate D2E/DX2 ! ! R46 R(27,41) 1.0828 estimate D2E/DX2 ! ! R47 R(28,29) 1.3869 estimate D2E/DX2 ! ! R48 R(29,30) 1.3912 estimate D2E/DX2 ! ! R49 R(29,42) 1.0842 estimate D2E/DX2 ! ! R50 R(30,31) 1.3854 estimate D2E/DX2 ! ! R51 R(30,43) 1.0846 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.5217 estimate D2E/DX2 ! ! A2 A(13,4,34) 106.9236 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.6234 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.3485 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.98 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.2191 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.1941 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.4532 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.4273 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.4603 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.1108 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.535 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.9648 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.4992 estimate D2E/DX2 ! ! A15 A(5,12,13) 112.8169 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.2824 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.0535 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.2539 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.5887 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.6928 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.1715 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.2823 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.9834 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.464 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.5913 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.3187 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.347 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.5816 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.9623 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.5428 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.1046 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.2252 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.9949 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.598 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.5828 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.7706 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.4935 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.3415 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.5163 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.3195 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.1498 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.4994 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.8575 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.621 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.0047 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.6403 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.3469 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.3192 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.913 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.7674 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.876 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.0871 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.0243 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.9087 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.4492 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6393 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.0628 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.2667 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.6703 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.9752 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6506 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.374 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.7983 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.1319 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.0686 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.1979 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.7202 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.0728 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0717 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.3869 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.5401 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7914 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.9451 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.2635 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.297 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.105 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.598 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2904 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.5833 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1262 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.4622 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.5331 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.0045 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8918 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1736 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.029 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.6413 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4206 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.0086 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 67.8741 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -53.0709 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -173.0672 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.2428 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 177.963 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.3579 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.9876 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -177.7902 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 2.5553 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -91.4008 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 145.5694 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 28.5693 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 85.7965 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -37.2334 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -154.2334 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.0596 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.4933 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1455 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6901 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.2946 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.934 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.3744 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.0166 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.7175 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.7469 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 49.9676 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 171.4013 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -67.4873 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 172.4548 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -66.1115 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 54.9999 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -67.9469 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 53.4867 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 174.5981 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -59.3273 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 62.7049 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -179.0704 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 179.3059 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.6619 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 59.5628 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 58.636 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -179.3318 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -61.1071 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -1.5163 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.6136 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 117.9171 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -60.953 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -121.4892 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.6406 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.2565 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.426 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.5586 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.3751 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.7944 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.8098 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.3201 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.5104 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 56.5049 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 134.9046 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -46.5687 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -102.0097 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 76.517 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 16.8405 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.6328 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.7244 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.6771 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.5496 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.4031 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 163.6983 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -16.5132 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -17.4025 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 162.386 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.0604 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.2413 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7305 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 177.9678 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.2356 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.3684 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5583 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.8377 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3664 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.761 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.3455 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 1.049 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9985 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1789 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.599 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.2206 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8323 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0343 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3484 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.785 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.025 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6253 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8406 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.2403 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -179.029 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 0.5601 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.0966 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.4925 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -0.8485 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 178.9682 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.7518 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.0649 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.926 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0642 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.4897 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.5201 estimate D2E/DX2 ! ! D113 D(3,28,29,30) 179.9963 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0987 estimate D2E/DX2 ! ! D115 D(27,28,29,30) 0.0062 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.9112 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0393 estimate D2E/DX2 ! ! D118 D(28,29,30,43) -179.9704 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9429 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1261 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.8232 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0032 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.244 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.9359 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.959646 7.969480 6.677371 2 9 0 -2.044133 10.789240 2.789174 3 9 0 2.350242 9.423477 -0.079974 4 8 0 1.087854 8.441033 4.429476 5 7 0 1.117407 11.183984 5.110705 6 7 0 2.071507 10.904073 6.023625 7 7 0 2.764510 12.546919 4.626802 8 7 0 -0.478031 7.381756 6.487757 9 7 0 3.754222 4.215685 11.999031 10 6 0 3.033236 11.746518 5.690301 11 6 0 1.551101 12.160246 4.286905 12 6 0 -0.116221 10.437579 5.093873 13 6 0 -0.057962 9.197634 4.157675 14 6 0 -1.344830 8.327431 4.362995 15 6 0 -1.340043 7.098094 3.445058 16 6 0 -1.460863 7.885066 5.795637 17 6 0 -2.178925 7.281368 8.042043 18 6 0 -0.856863 7.039393 7.767801 19 6 0 2.976681 4.700113 11.283435 20 6 0 0.129383 6.451027 8.684813 21 6 0 -0.100214 6.400016 10.066964 22 6 0 0.827106 5.825978 10.920863 23 6 0 2.016910 5.293556 10.404763 24 6 0 2.261258 5.349625 9.026389 25 6 0 1.325285 5.923059 8.179863 26 6 0 0.045035 9.656520 2.707220 27 6 0 1.164549 9.323555 1.943465 28 6 0 1.264815 9.759387 0.630431 29 6 0 0.280865 10.529806 0.028895 30 6 0 -0.840286 10.870654 0.778783 31 6 0 -0.937560 10.433136 2.089632 32 1 0 3.962577 11.788905 6.241627 33 1 0 0.955541 12.551551 3.473598 34 1 0 0.969744 8.056242 5.316547 35 1 0 -2.213691 8.948567 4.125187 36 1 0 -2.729067 7.071552 8.947818 37 1 0 -1.004147 6.832124 10.484771 38 1 0 0.644120 5.793692 11.989672 39 1 0 3.183648 4.940664 8.627765 40 1 0 1.510113 5.961799 7.112182 41 1 0 1.953319 8.729541 2.387773 42 1 0 0.395970 10.852695 -0.999653 43 1 0 -1.641836 11.470431 0.361592 44 1 0 -0.933338 11.098095 4.796062 45 1 0 -0.286310 10.112217 6.122133 46 1 0 -0.443547 6.501034 3.625201 47 1 0 -2.220043 6.476208 3.630397 48 1 0 -1.348801 7.402287 2.395513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889508 0.000000 3 F 8.716119 5.422901 0.000000 4 O 4.653778 4.244291 4.784763 0.000000 5 N 5.423084 3.942165 5.618044 2.826434 0.000000 6 N 5.861034 5.235776 6.286794 3.094422 1.349844 7 N 7.610765 5.439610 5.664031 4.439416 2.191963 8 N 2.557301 5.267176 7.436588 2.794742 4.347256 9 N 9.353452 12.714323 13.228553 9.069799 10.146872 10 C 7.152269 5.925588 6.257721 4.037378 2.079129 11 C 6.604823 4.128991 5.215186 3.750663 1.349009 12 C 4.084611 3.025252 5.820699 2.424338 1.441958 13 C 4.034476 2.889789 4.879357 1.399720 2.497067 14 C 2.844661 3.004404 5.881738 2.436242 3.844682 15 C 3.718908 3.814510 5.608160 2.944019 5.050538 16 C 1.740957 4.220575 7.170358 2.944733 4.242578 17 C 1.716203 6.317908 9.543015 5.006726 5.889733 18 C 2.544758 6.344895 8.806642 4.109858 5.304294 19 C 8.194179 11.594762 12.321918 8.033611 9.143308 20 C 3.984674 7.635629 9.517834 4.794443 6.012597 21 C 4.704137 8.718391 10.867677 6.112162 6.995245 22 C 6.077937 9.949992 11.673918 7.003186 7.908884 23 C 6.769057 10.231902 11.273734 6.817170 7.970778 24 C 6.295980 9.328915 9.976474 5.662622 7.119039 25 C 4.980558 8.005762 9.029306 4.523491 6.094282 26 C 5.257025 2.377897 3.624464 2.351818 3.043003 27 C 6.422801 3.627547 2.347373 2.639124 3.673531 28 C 7.590476 4.082880 1.340023 4.025185 4.703622 29 C 7.826775 3.618295 2.349072 4.937542 5.191584 30 C 6.906652 2.344685 3.607112 4.790443 4.764062 31 C 5.586214 1.356714 4.066478 3.680441 3.730086 32 H 7.918021 6.999952 6.939561 4.770343 3.120882 33 H 6.825557 3.545733 4.935374 4.222270 2.139289 34 H 4.159264 4.789608 5.735638 0.974120 3.137984 35 H 2.833497 2.280736 6.224018 3.354159 4.130926 36 H 2.452421 7.226288 10.622239 6.071225 6.814022 37 H 4.428753 8.715650 11.383359 6.605426 7.233275 38 H 6.778033 10.808856 12.718591 8.022585 8.752110 39 H 7.121645 9.778787 9.829288 5.854107 7.457755 40 H 4.919206 7.390890 8.025967 3.677202 5.606366 41 H 6.566245 4.514765 2.594007 2.236251 3.759973 42 H 8.860575 4.507032 2.589914 5.980824 6.161712 43 H 7.340459 2.553237 4.507958 5.759873 5.499959 44 H 4.175342 2.314488 6.112444 3.358509 2.076519 45 H 3.470783 3.828435 6.774356 2.747048 2.035213 46 H 4.219340 4.652905 5.484000 2.599162 5.154932 47 H 3.472884 4.397823 6.583369 3.929535 5.957603 48 H 4.609863 3.479929 4.888370 3.339654 5.268366 6 7 8 9 10 6 N 0.000000 7 N 2.265019 0.000000 8 N 4.372903 6.376216 0.000000 9 N 9.125324 11.168650 7.636106 0.000000 10 C 1.321265 1.357897 5.658275 9.850550 0.000000 11 C 2.205672 1.318107 5.638714 11.289228 2.082646 12 C 2.422439 3.600845 3.378146 10.068441 3.462387 13 C 3.305804 4.405013 2.983815 10.041884 4.289669 14 C 4.590004 5.895791 2.481986 10.060608 5.711336 15 C 5.724784 6.923407 3.175145 10.364858 6.765688 16 C 4.652313 6.399439 1.303192 8.896267 5.926114 17 C 5.938365 7.989208 2.306279 7.762628 7.254990 18 C 5.152985 7.301579 1.378129 6.865766 6.450264 19 C 8.183768 10.292140 6.490360 1.162462 8.996564 20 C 5.539259 7.782753 2.462166 5.396318 6.741045 21 C 6.430513 8.694045 3.730587 4.833308 7.586750 22 C 7.163695 9.409558 4.876090 3.510484 8.202352 23 C 7.118655 9.303495 5.091979 2.592634 8.056041 24 C 6.317000 8.450483 4.251813 3.514450 7.255734 25 C 5.478751 7.653178 2.871057 4.837448 6.559550 26 C 4.081852 4.408486 4.443041 11.388525 4.711285 27 C 4.468592 4.488903 5.207614 11.571999 4.837512 28 C 5.572037 5.098078 6.557355 12.890882 5.716493 29 C 6.267636 5.601606 7.225167 13.971989 6.411509 30 C 5.999002 5.532781 6.700449 13.830838 6.316195 31 C 4.975195 4.960910 5.372671 12.604194 5.518787 32 H 2.099190 2.148862 6.261193 9.515502 1.081403 33 H 3.234533 2.145290 6.153622 12.247542 3.143035 34 H 3.134323 4.884989 1.980585 8.195047 4.244506 35 H 5.078483 6.162973 3.324026 10.955071 6.148850 36 H 6.803281 8.878638 3.348924 7.713554 8.103756 37 H 6.778071 9.009853 4.068785 5.637447 7.964840 38 H 7.984181 10.213422 5.835430 3.487539 8.990333 39 H 6.601564 8.604563 4.893512 3.495223 7.414241 40 H 5.091777 7.149436 2.521686 5.653869 6.148546 41 H 4.238157 4.499295 4.953570 10.770071 4.601637 42 H 7.220561 6.335406 8.298952 14.976433 7.246349 43 H 6.794726 6.226293 7.456648 14.736986 7.094199 44 H 3.251715 3.975150 4.108566 11.010157 4.117502 45 H 2.489185 4.179867 2.761495 9.253806 3.725158 46 H 5.609339 6.917193 2.995177 9.641842 6.623274 47 H 6.614449 7.917836 3.466862 10.527860 7.721160 48 H 6.092964 6.954511 4.183912 11.332380 6.995014 11 12 13 14 15 11 C 0.000000 12 C 2.529573 0.000000 13 C 3.373849 1.554775 0.000000 14 C 4.804443 2.548801 1.566984 0.000000 15 C 5.890060 3.920267 2.561176 1.534243 0.000000 16 C 5.442919 2.969151 2.524656 1.503866 2.481762 17 C 7.198445 4.786243 4.822746 3.914761 4.676493 18 C 6.643648 4.387039 4.281268 3.672854 4.350059 19 C 10.326534 8.988617 8.956183 8.928907 9.264155 20 C 7.345615 5.371012 5.298483 4.936832 5.480232 21 C 8.325633 6.405763 6.538207 6.148110 6.773044 22 C 9.200898 7.490697 7.608687 7.347122 7.886855 23 C 9.208507 7.695244 7.653302 7.550408 7.934922 24 C 8.327760 6.855973 6.624978 6.604426 6.868607 25 C 7.355856 5.655278 5.367887 5.242042 5.559052 26 C 3.321488 2.516380 1.524797 2.537675 3.001398 27 C 3.699723 3.578616 2.532413 3.625379 3.671572 28 C 4.383593 4.721178 3.808774 4.774178 4.667964 29 C 4.733126 5.081357 4.351587 5.126184 5.106286 30 C 4.437195 4.396797 3.850706 4.423700 4.646610 31 C 3.742239 3.114495 2.564558 3.125387 3.622386 32 H 3.126348 4.447473 5.217497 6.609057 7.611983 33 H 1.081332 2.871035 3.569861 4.891413 5.916985 34 H 4.270947 2.626722 1.924043 2.517947 3.123401 35 H 4.951232 2.748616 2.170313 1.094204 2.156406 36 H 8.120268 5.745432 5.882219 4.951156 5.675426 37 H 8.563394 6.545953 6.820781 6.310955 7.052739 38 H 10.034353 8.348404 8.568542 8.279007 8.868416 39 H 8.580830 7.320765 6.972197 7.082765 7.209628 40 H 6.812093 5.172150 4.653880 4.615728 4.781459 41 H 3.941855 3.810954 2.719727 3.865357 3.824357 42 H 5.567020 6.129088 5.435376 6.177810 6.071756 43 H 5.106738 5.078264 4.699416 5.096851 5.358747 44 H 2.749517 1.092087 2.187595 2.834334 4.241536 45 H 3.307350 1.091838 2.178922 2.720385 4.166776 46 H 6.036816 4.214324 2.775582 2.166190 1.092079 47 H 6.852796 4.718081 3.515505 2.174793 1.093386 48 H 5.884299 4.244219 2.827499 2.174142 1.092774 16 17 18 19 20 16 C 0.000000 17 C 2.434421 0.000000 18 C 2.229217 1.371717 0.000000 19 C 7.742845 6.614361 5.703330 0.000000 20 C 3.596205 2.535923 1.469614 4.233868 0.000000 21 C 4.722391 3.032841 2.503492 3.719779 1.402019 22 C 5.978510 4.409307 3.774908 2.453508 2.424340 23 C 6.328892 5.209498 4.273182 1.430175 2.803699 24 C 5.542599 4.941234 3.763248 2.455189 2.423768 25 C 4.158921 3.760783 2.485511 3.722212 1.401394 26 C 3.865760 6.248814 5.768211 10.330149 6.783356 27 C 4.878654 7.248586 6.574678 10.578047 7.400592 28 C 6.133657 8.540018 7.927291 11.916931 8.781089 29 C 6.579026 8.989631 8.565517 12.958295 9.569969 30 C 5.870918 8.211570 7.970270 12.766853 9.109263 31 C 4.527801 6.848783 6.615558 11.520193 7.777659 32 H 6.697206 7.827990 6.936431 8.754587 7.011097 33 H 5.745168 7.646594 7.218648 11.257159 8.065711 34 H 2.483280 4.235903 3.221664 7.134084 3.824675 35 H 2.118534 4.257056 4.330654 9.809681 5.702446 36 H 3.493765 1.080327 2.213283 6.605633 2.936828 37 H 4.827552 2.747516 2.728842 4.585883 2.161012 38 H 6.868105 5.076075 4.650690 2.671241 3.408685 39 H 6.185623 5.880404 4.633566 2.674562 3.407783 40 H 3.776102 4.026774 2.682093 4.598046 2.149169 41 H 4.897276 7.151462 6.300669 9.819183 6.940539 42 H 7.643992 10.056676 9.642568 13.978147 10.641176 43 H 6.512790 8.765047 8.666153 13.654836 9.879658 44 H 3.406022 5.162876 5.030919 9.915061 6.151992 45 H 2.538971 3.909188 3.532138 8.159474 4.488256 46 H 2.767900 4.809257 4.197832 8.578451 5.092192 47 H 2.692489 4.484707 4.392442 9.419631 5.573828 48 H 3.436055 5.708505 5.406956 10.247278 6.530331 21 22 23 24 25 21 C 0.000000 22 C 1.385130 0.000000 23 C 2.412587 1.401951 0.000000 24 C 2.786156 2.423373 1.400987 0.000000 25 C 2.412610 2.787595 2.413462 1.386174 0.000000 26 C 8.049332 9.096627 9.065093 7.961965 6.747414 27 C 8.725706 9.640570 9.410684 8.195285 7.105059 28 C 10.109245 11.025257 10.772505 9.535775 8.468471 29 C 10.861087 11.876841 11.751204 10.569349 9.420786 30 C 10.334632 11.449486 11.485952 10.398285 9.162117 31 C 8.978030 10.115858 10.212031 9.175681 7.908993 32 H 7.757551 8.202617 7.956562 7.218983 6.717158 33 H 9.079013 10.035516 10.091880 9.187280 8.137724 34 H 5.143380 6.033472 5.883786 4.770400 3.588239 35 H 6.801956 8.073303 8.407744 7.549790 6.174014 36 H 2.935016 4.253320 5.273353 5.279635 4.283289 37 H 1.085530 2.134477 3.391221 3.871376 3.400772 38 H 2.149062 1.084841 2.155603 3.404905 3.872385 39 H 3.871014 3.405197 2.154886 1.084875 2.149239 40 H 3.393512 3.871821 3.397717 2.145499 1.084253 41 H 8.283336 9.083648 8.722509 7.455862 6.466767 42 H 11.939119 12.944206 12.790316 11.588123 10.460805 43 H 11.058027 12.225127 12.345262 11.303854 10.035064 44 H 7.109743 8.270887 8.593844 7.819592 6.582741 45 H 5.420033 6.529881 6.845819 6.132462 4.937665 46 H 6.451697 7.436191 7.312613 6.149353 4.920139 47 H 6.777085 7.928355 8.077281 7.104082 5.794218 48 H 7.836752 8.938731 8.939958 7.823967 6.541984 26 27 28 29 30 26 C 0.000000 27 C 1.395528 0.000000 28 C 2.410705 1.387105 0.000000 29 C 2.826954 2.429304 1.386921 0.000000 30 C 2.444746 2.787358 2.385031 1.391219 0.000000 31 C 1.396438 2.381470 2.726474 2.395943 1.385355 32 H 5.690890 5.690440 6.548464 7.330646 7.331667 33 H 3.130106 3.578400 3.996927 4.050755 3.648621 34 H 3.197587 3.608561 4.994743 5.878124 5.638123 35 H 2.759288 4.038940 4.997074 5.050023 4.096227 36 H 7.302244 8.324225 9.610124 10.028280 9.205097 37 H 8.340761 9.157750 10.527349 11.164652 10.513933 38 H 10.071954 10.661006 12.047587 12.869457 12.396090 39 H 8.194086 8.244171 9.532018 10.658575 10.628422 40 H 5.933052 6.175472 7.516312 8.517669 8.350639 41 H 2.145433 1.082784 2.150086 3.406224 3.870070 42 H 3.910869 3.404545 2.146483 1.084167 2.165984 43 H 3.411419 3.871330 3.383573 2.166158 1.084557 44 H 2.720039 3.960736 4.896580 4.952083 4.024788 45 H 3.461081 4.493133 5.717453 6.133809 5.425265 46 H 3.322423 3.657982 4.743839 5.448779 5.230017 47 H 4.012134 4.733771 5.650070 5.971349 5.417249 48 H 2.668615 3.195707 3.937312 4.247125 3.860307 31 32 33 34 35 31 C 0.000000 32 H 6.564184 0.000000 33 H 3.160202 4.157629 0.000000 34 H 4.438515 4.872945 4.858443 0.000000 35 H 2.824171 7.119910 4.842530 3.514234 0.000000 36 H 7.845028 8.622934 8.577518 5.276073 5.200631 37 H 9.135102 8.200140 9.257903 5.666149 6.810774 38 H 11.047033 8.943979 10.876082 7.053776 8.942620 39 H 9.481497 7.293750 9.458092 5.056912 8.091215 40 H 7.156114 6.381819 7.547958 2.811227 5.631131 41 H 3.368725 5.314980 4.096625 3.162035 4.520017 42 H 3.390872 8.126088 4.817593 6.931360 6.058054 43 H 2.134973 8.129310 4.195208 6.559620 4.566340 44 H 2.786925 5.151394 2.725676 3.625672 2.590337 45 H 4.097338 4.569311 3.808843 2.540408 3.009431 46 H 4.250111 7.363504 6.212020 2.697539 3.061668 47 H 4.435764 8.559676 6.857019 3.938826 2.521392 48 H 3.073878 7.889597 5.743447 3.786258 2.476043 36 37 38 39 40 36 H 0.000000 37 H 2.322692 0.000000 38 H 4.718495 2.461677 0.000000 39 H 6.293117 4.956180 4.298753 0.000000 40 H 4.750974 4.295733 4.956623 2.477989 0.000000 41 H 8.228478 8.826561 10.125694 7.403161 5.493348 42 H 11.091216 12.248156 13.941939 11.636599 9.537507 43 H 9.708526 11.153443 13.140137 11.586750 9.265542 44 H 6.055970 7.110902 9.075962 8.339393 6.141368 45 H 4.816347 5.505171 7.344615 6.712955 4.629611 46 H 5.820597 6.890399 8.464498 6.373142 4.033187 47 H 5.374803 6.970475 8.862660 7.518741 5.128500 48 H 6.704269 8.116648 9.930116 8.089725 5.700470 41 42 43 44 45 41 H 0.000000 42 H 4.290428 0.000000 43 H 4.954092 2.527299 0.000000 44 H 4.443275 5.951268 4.506121 0.000000 45 H 4.568717 7.192611 6.071740 1.774560 0.000000 46 H 3.498920 6.405546 6.064812 4.769044 4.393181 47 H 4.902915 6.887273 5.996805 4.937228 4.813381 48 H 3.558885 5.145551 4.557686 4.426538 4.728668 46 47 48 46 H 0.000000 47 H 1.776677 0.000000 48 H 1.773097 1.772463 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311067 0.0722297 0.0653795 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.5216047109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2958. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2855 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2958. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2196 1155. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20581133 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01964 -24.77367 -24.76126 -19.19657 -14.46370 Alpha occ. eigenvalues -- -14.39676 -14.39506 -14.37836 -14.36390 -10.30970 Alpha occ. eigenvalues -- -10.30500 -10.30216 -10.30207 -10.27736 -10.27298 Alpha occ. eigenvalues -- -10.26671 -10.26356 -10.26344 -10.26229 -10.25595 Alpha occ. eigenvalues -- -10.25409 -10.24859 -10.24703 -10.24479 -10.24403 Alpha occ. eigenvalues -- -10.23822 -10.23712 -10.23509 -10.23452 -10.23065 Alpha occ. eigenvalues -- -10.20997 -8.03610 -5.98256 -5.97886 -5.97618 Alpha occ. eigenvalues -- -1.25753 -1.25059 -1.10696 -1.06406 -1.01035 Alpha occ. eigenvalues -- -0.93377 -0.92894 -0.90255 -0.90036 -0.86575 Alpha occ. eigenvalues -- -0.84810 -0.83683 -0.82174 -0.79792 -0.78727 Alpha occ. eigenvalues -- -0.77665 -0.75994 -0.75222 -0.69340 -0.68012 Alpha occ. eigenvalues -- -0.66399 -0.65082 -0.64589 -0.64159 -0.62299 Alpha occ. eigenvalues -- -0.61107 -0.60941 -0.57919 -0.57714 -0.56014 Alpha occ. eigenvalues -- -0.55355 -0.55182 -0.53837 -0.53059 -0.51561 Alpha occ. eigenvalues -- -0.50604 -0.49530 -0.49321 -0.48575 -0.47927 Alpha occ. eigenvalues -- -0.47579 -0.47340 -0.46247 -0.45760 -0.45518 Alpha occ. eigenvalues -- -0.44951 -0.44726 -0.44425 -0.43873 -0.43700 Alpha occ. eigenvalues -- -0.42790 -0.42188 -0.41722 -0.41130 -0.39656 Alpha occ. eigenvalues -- -0.39546 -0.39185 -0.38996 -0.38195 -0.37846 Alpha occ. eigenvalues -- -0.37416 -0.37002 -0.36568 -0.35798 -0.35304 Alpha occ. eigenvalues -- -0.34686 -0.34258 -0.31594 -0.31303 -0.30165 Alpha occ. eigenvalues -- -0.29849 -0.29658 -0.29142 -0.28439 -0.27765 Alpha occ. eigenvalues -- -0.26975 -0.25424 -0.24501 Alpha virt. eigenvalues -- -0.06882 -0.03827 -0.02448 -0.01934 -0.00438 Alpha virt. eigenvalues -- 0.00763 0.01017 0.03023 0.03177 0.05520 Alpha virt. eigenvalues -- 0.07917 0.08695 0.09918 0.10197 0.10651 Alpha virt. eigenvalues -- 0.11919 0.12558 0.13336 0.13565 0.14186 Alpha virt. eigenvalues -- 0.15038 0.15134 0.15539 0.16017 0.16890 Alpha virt. eigenvalues -- 0.17089 0.17233 0.17657 0.18017 0.18161 Alpha virt. eigenvalues -- 0.18529 0.19466 0.19687 0.20492 0.21312 Alpha virt. eigenvalues -- 0.22298 0.22734 0.23066 0.23602 0.24629 Alpha virt. eigenvalues -- 0.25061 0.25706 0.26412 0.26794 0.27820 Alpha virt. eigenvalues -- 0.28599 0.29930 0.30157 0.31023 0.31715 Alpha virt. eigenvalues -- 0.32588 0.33155 0.33902 0.34782 0.36374 Alpha virt. eigenvalues -- 0.36995 0.38656 0.38998 0.39880 0.40395 Alpha virt. eigenvalues -- 0.43336 0.43483 0.44490 0.46936 0.47778 Alpha virt. eigenvalues -- 0.48765 0.49382 0.50122 0.50627 0.51340 Alpha virt. eigenvalues -- 0.51787 0.52833 0.53214 0.53448 0.53925 Alpha virt. eigenvalues -- 0.54031 0.54822 0.55153 0.55749 0.56264 Alpha virt. eigenvalues -- 0.56672 0.57274 0.57625 0.58161 0.58440 Alpha virt. eigenvalues -- 0.58613 0.58873 0.59182 0.59875 0.60011 Alpha virt. eigenvalues -- 0.60083 0.60885 0.61147 0.61973 0.62418 Alpha virt. eigenvalues -- 0.63566 0.63788 0.65079 0.65434 0.65796 Alpha virt. eigenvalues -- 0.66032 0.66220 0.66791 0.67831 0.68551 Alpha virt. eigenvalues -- 0.69995 0.70330 0.70898 0.71840 0.72600 Alpha virt. eigenvalues -- 0.72767 0.73847 0.74356 0.75161 0.76723 Alpha virt. eigenvalues -- 0.76917 0.77604 0.78264 0.78491 0.78855 Alpha virt. eigenvalues -- 0.79480 0.79750 0.79957 0.80593 0.81592 Alpha virt. eigenvalues -- 0.82026 0.82331 0.82601 0.82971 0.83989 Alpha virt. eigenvalues -- 0.84229 0.84466 0.85001 0.85509 0.86284 Alpha virt. eigenvalues -- 0.86913 0.87308 0.88004 0.88203 0.88520 Alpha virt. eigenvalues -- 0.89101 0.89429 0.90191 0.90834 0.91821 Alpha virt. eigenvalues -- 0.92464 0.92567 0.93752 0.94177 0.94567 Alpha virt. eigenvalues -- 0.95463 0.96358 0.96533 0.97841 0.98566 Alpha virt. eigenvalues -- 0.99924 1.00566 1.01720 1.02005 1.02203 Alpha virt. eigenvalues -- 1.03351 1.04965 1.06978 1.08412 1.09843 Alpha virt. eigenvalues -- 1.10593 1.10883 1.11365 1.11909 1.13024 Alpha virt. eigenvalues -- 1.13739 1.14822 1.16482 1.17140 1.17850 Alpha virt. eigenvalues -- 1.18699 1.19818 1.20351 1.20843 1.21950 Alpha virt. eigenvalues -- 1.22629 1.23480 1.24726 1.26638 1.27283 Alpha virt. eigenvalues -- 1.28116 1.28951 1.29184 1.30810 1.30896 Alpha virt. eigenvalues -- 1.32978 1.33207 1.34569 1.35040 1.35733 Alpha virt. eigenvalues -- 1.36373 1.36722 1.37063 1.37496 1.37727 Alpha virt. eigenvalues -- 1.38365 1.39204 1.40245 1.40855 1.42233 Alpha virt. eigenvalues -- 1.43094 1.43188 1.44106 1.45636 1.46923 Alpha virt. eigenvalues -- 1.47109 1.48458 1.49325 1.50144 1.50207 Alpha virt. eigenvalues -- 1.51046 1.52052 1.52196 1.53815 1.54173 Alpha virt. eigenvalues -- 1.55270 1.56934 1.59378 1.60573 1.62566 Alpha virt. eigenvalues -- 1.63533 1.66125 1.66949 1.68106 1.69264 Alpha virt. eigenvalues -- 1.70114 1.73567 1.74819 1.75029 1.75896 Alpha virt. eigenvalues -- 1.76867 1.77183 1.77951 1.78947 1.79699 Alpha virt. eigenvalues -- 1.80043 1.80336 1.81668 1.81893 1.82955 Alpha virt. eigenvalues -- 1.83086 1.84100 1.85131 1.86017 1.86671 Alpha virt. eigenvalues -- 1.87198 1.88464 1.88697 1.89640 1.90631 Alpha virt. eigenvalues -- 1.91602 1.92001 1.92656 1.93303 1.93464 Alpha virt. eigenvalues -- 1.94120 1.94230 1.94864 1.95363 1.96207 Alpha virt. eigenvalues -- 1.96376 1.96888 1.97329 1.98126 1.98610 Alpha virt. eigenvalues -- 2.00424 2.00937 2.02303 2.03176 2.04719 Alpha virt. eigenvalues -- 2.05141 2.06312 2.06595 2.07158 2.07935 Alpha virt. eigenvalues -- 2.09379 2.09977 2.10390 2.11253 2.11444 Alpha virt. eigenvalues -- 2.11918 2.13473 2.14441 2.15346 2.15900 Alpha virt. eigenvalues -- 2.16684 2.18149 2.20755 2.22278 2.22641 Alpha virt. eigenvalues -- 2.23171 2.24113 2.25039 2.26508 2.26676 Alpha virt. eigenvalues -- 2.27474 2.28214 2.28766 2.29405 2.30185 Alpha virt. eigenvalues -- 2.30660 2.31918 2.32270 2.32792 2.33480 Alpha virt. eigenvalues -- 2.34840 2.35109 2.36112 2.36458 2.37211 Alpha virt. eigenvalues -- 2.39241 2.39564 2.40214 2.40372 2.41125 Alpha virt. eigenvalues -- 2.41483 2.43190 2.44336 2.44739 2.45778 Alpha virt. eigenvalues -- 2.47568 2.48665 2.49127 2.49809 2.50171 Alpha virt. eigenvalues -- 2.50808 2.51576 2.52114 2.53312 2.54050 Alpha virt. eigenvalues -- 2.55795 2.56750 2.57460 2.57826 2.58680 Alpha virt. eigenvalues -- 2.59102 2.59924 2.61589 2.62504 2.63019 Alpha virt. eigenvalues -- 2.63595 2.64489 2.65282 2.65592 2.65814 Alpha virt. eigenvalues -- 2.66395 2.68918 2.69054 2.70223 2.70557 Alpha virt. eigenvalues -- 2.71924 2.73284 2.74714 2.75673 2.75840 Alpha virt. eigenvalues -- 2.77686 2.78258 2.80072 2.81633 2.82485 Alpha virt. eigenvalues -- 2.83312 2.83581 2.84886 2.86768 2.88338 Alpha virt. eigenvalues -- 2.89679 2.91193 2.91757 2.93297 2.94725 Alpha virt. eigenvalues -- 2.96372 2.97348 3.02353 3.04111 3.05523 Alpha virt. eigenvalues -- 3.06219 3.07187 3.08514 3.09187 3.13232 Alpha virt. eigenvalues -- 3.14587 3.17737 3.18298 3.19698 3.21714 Alpha virt. eigenvalues -- 3.23615 3.25630 3.26902 3.29845 3.33729 Alpha virt. eigenvalues -- 3.36418 3.36964 3.38926 3.40039 3.46240 Alpha virt. eigenvalues -- 3.47624 3.48483 3.49157 3.50033 3.51893 Alpha virt. eigenvalues -- 3.53033 3.57572 3.59089 3.78033 3.79620 Alpha virt. eigenvalues -- 3.84139 3.96398 4.04217 4.06443 4.06720 Alpha virt. eigenvalues -- 4.10314 4.11775 4.13700 4.15644 4.16058 Alpha virt. eigenvalues -- 4.19218 4.23274 4.25421 4.27681 4.31683 Alpha virt. eigenvalues -- 4.34361 4.38612 4.41153 4.43213 4.44731 Alpha virt. eigenvalues -- 4.46092 4.48170 4.53796 4.64361 4.65047 Alpha virt. eigenvalues -- 4.68964 4.76417 4.87315 4.91624 5.32262 Alpha virt. eigenvalues -- 5.76326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.289063 -0.000066 0.000000 -0.000416 -0.000012 -0.000003 2 F -0.000066 9.100393 0.000000 0.000018 -0.000024 -0.000001 3 F 0.000000 0.000000 9.087998 0.000000 -0.000000 -0.000000 4 O -0.000416 0.000018 0.000000 8.231785 -0.002634 0.002947 5 N -0.000012 -0.000024 -0.000000 -0.002634 6.732389 0.287574 6 N -0.000003 -0.000001 -0.000000 0.002947 0.287574 6.795748 7 N -0.000000 -0.000000 0.000000 -0.000061 -0.076293 -0.067284 8 N -0.081211 -0.000000 0.000000 -0.015310 -0.000028 -0.000032 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000330 -0.117256 0.467362 11 C 0.000000 0.000004 -0.000001 0.000808 0.376315 -0.106672 12 C 0.001352 -0.006655 0.000000 -0.059935 0.241455 -0.054864 13 C 0.001404 0.001793 -0.000032 0.231686 -0.052317 -0.002406 14 C -0.058527 -0.007339 0.000000 -0.048054 0.003998 -0.000012 15 C 0.000661 -0.000108 -0.000000 -0.005986 -0.000093 0.000000 16 C 0.308444 0.000265 -0.000000 -0.010466 0.000050 -0.000049 17 C 0.313685 -0.000000 0.000000 -0.000040 0.000000 0.000001 18 C -0.084612 0.000000 0.000000 0.000497 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003256 0.000000 0.000000 0.000083 -0.000000 -0.000004 21 C 0.000246 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -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 0.000056 -0.000000 -0.000000 -0.000106 0.000000 0.000003 26 C -0.000219 -0.060867 0.003601 -0.051028 -0.003731 0.000045 27 C 0.000003 0.002902 -0.038266 -0.008770 0.000873 0.000019 28 C 0.000000 -0.000060 0.287385 0.000756 -0.000012 0.000001 29 C 0.000000 0.002962 -0.043376 -0.000008 0.000011 0.000000 30 C -0.000001 -0.042718 0.003357 -0.000060 -0.000005 0.000000 31 C -0.000025 0.279792 0.000110 0.003015 -0.000949 -0.000011 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005446 -0.048411 33 H -0.000000 -0.000081 -0.000000 0.000027 -0.042666 0.003070 34 H 0.000988 0.000002 0.000000 0.284897 -0.000755 0.003053 35 H -0.001959 0.015981 -0.000000 0.003470 0.000000 -0.000002 36 H -0.028419 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000057 -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 0.000042 -0.000000 0.000000 0.000113 0.000000 -0.000004 41 H 0.000000 -0.000015 -0.000770 0.015614 -0.000032 0.000005 42 H -0.000000 -0.000019 -0.000938 0.000000 0.000000 -0.000000 43 H 0.000000 0.000049 -0.000018 0.000000 0.000000 0.000000 44 H 0.000122 0.014588 -0.000000 0.003286 -0.032483 0.002891 45 H -0.000979 0.000122 -0.000000 -0.002046 -0.034263 0.005428 46 H 0.000114 -0.000005 0.000000 0.011926 -0.000002 -0.000000 47 H 0.002603 -0.000002 0.000000 0.000162 0.000001 -0.000000 48 H -0.000242 0.000054 -0.000000 0.000042 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081211 -0.000000 -0.000000 0.000000 0.001352 2 F -0.000000 -0.000000 0.000000 0.000000 0.000004 -0.006655 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000061 -0.015310 0.000000 0.000330 0.000808 -0.059935 5 N -0.076293 -0.000028 -0.000000 -0.117256 0.376315 0.241455 6 N -0.067284 -0.000032 -0.000000 0.467362 -0.106672 -0.054864 7 N 6.761681 0.000000 0.000000 0.452680 0.507801 0.005906 8 N 0.000000 6.964050 -0.000000 0.000001 -0.000003 -0.005384 9 N 0.000000 -0.000000 6.737555 -0.000000 -0.000000 0.000000 10 C 0.452680 0.000001 -0.000000 4.720161 -0.127013 0.008970 11 C 0.507801 -0.000003 -0.000000 -0.127013 4.712526 -0.037823 12 C 0.005906 -0.005384 0.000000 0.008970 -0.037823 5.089608 13 C 0.000002 -0.002906 0.000000 0.000243 -0.003932 0.332531 14 C 0.000000 -0.061352 0.000000 0.000006 0.000115 -0.070637 15 C 0.000000 -0.004923 -0.000000 -0.000000 -0.000000 0.005176 16 C -0.000000 0.402796 0.000000 0.000001 -0.000010 -0.008130 17 C 0.000000 -0.102766 -0.000000 0.000000 0.000000 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-0.000032 35 H 0.000003 0.000768 0.000188 0.004777 -0.003151 -0.003407 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000072 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000047 0.000003 -0.000010 42 H -0.004909 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.514903 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.523794 -0.020193 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020193 0.515353 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.539534 -0.026494 -0.025074 47 H -0.000000 -0.000001 -0.000003 -0.026494 0.548997 -0.025900 48 H -0.000001 -0.000006 -0.000003 -0.025074 -0.025900 0.542717 Mulliken charges: 1 1 S 0.334690 2 F -0.300963 3 F -0.299051 4 O -0.586546 5 N -0.284560 6 N -0.288389 7 N -0.512824 8 N -0.524990 9 N -0.527975 10 C 0.184658 11 C 0.273481 12 C -0.116725 13 C 0.241593 14 C -0.169381 15 C -0.377653 16 C 0.058792 17 C -0.395692 18 C 0.268353 19 C 0.280445 20 C 0.062485 21 C -0.154841 22 C -0.115344 23 C 0.043053 24 C -0.111570 25 C -0.143611 26 C -0.044550 27 C -0.185999 28 C 0.357986 29 C -0.187329 30 C -0.181598 31 C 0.329128 32 H 0.160070 33 H 0.183185 34 H 0.351722 35 H 0.167549 36 H 0.203904 37 H 0.158137 38 H 0.172215 39 H 0.172316 40 H 0.167583 41 H 0.179125 42 H 0.169338 43 H 0.171519 44 H 0.178940 45 H 0.182183 46 H 0.155861 47 H 0.148969 48 H 0.152312 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.334690 2 F -0.300963 3 F -0.299051 4 O -0.234824 5 N -0.284560 6 N -0.288389 7 N -0.512824 8 N -0.524990 9 N -0.527975 10 C 0.344729 11 C 0.456666 12 C 0.244398 13 C 0.241593 14 C -0.001832 15 C 0.079488 16 C 0.058792 17 C -0.191788 18 C 0.268353 19 C 0.280445 20 C 0.062485 21 C 0.003296 22 C 0.056871 23 C 0.043053 24 C 0.060746 25 C 0.023972 26 C -0.044550 27 C -0.006874 28 C 0.357986 29 C -0.017992 30 C -0.010079 31 C 0.329128 Electronic spatial extent (au): = 99931.1469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4517 Y= 0.7982 Z= -3.1621 Tot= 10.9487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.9322 YY= -190.4517 ZZ= -228.9010 XY= -85.6335 XZ= -80.0334 YZ= -7.6025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8295 YY= 15.3099 ZZ= -23.1394 XY= -85.6335 XZ= -80.0334 YZ= -7.6025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -284.9890 YYY= -4987.6914 ZZZ= -3826.8695 XYY= -897.5995 XXY= -1653.9567 XXZ= -1189.4104 XZZ= -904.7461 YZZ= -1540.8452 YYZ= -1195.5997 XYZ= -498.1803 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4035.2970 YYYY= -91571.8724 ZZZZ= -57734.5424 XXXY= -2102.3564 XXXZ= -2709.1071 YYYX= -10609.7640 YYYZ= -26879.5285 ZZZX= -11434.0143 ZZZY= -23573.2153 XXYY= -15898.5852 XXZZ= -10634.0332 YYZZ= -21469.2075 XXYZ= -8324.5852 YYXZ= -4484.9608 ZZXY= -4862.6718 N-N= 3.119521604711D+03 E-N=-1.043899965327D+04 KE= 1.781270549946D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000821685 -0.000496105 0.000483270 2 9 0.001187885 -0.000374445 -0.000551785 3 9 0.002410547 -0.000727646 -0.001284987 4 8 0.002806497 0.000173849 0.000680813 5 7 0.000983101 0.001641084 -0.001704476 6 7 0.000660125 0.001218375 -0.001100608 7 7 0.002230037 0.000066544 0.001069246 8 7 0.001810691 0.000116164 -0.000544918 9 7 0.000883563 -0.000472900 0.000748392 10 6 0.002384150 0.000088529 0.001621567 11 6 -0.004420437 -0.002250597 -0.000356832 12 6 -0.002362084 -0.000800522 -0.000191832 13 6 -0.001873454 0.000508125 -0.000785400 14 6 -0.000055560 0.000419716 0.000063881 15 6 0.000212918 0.000160978 -0.000122080 16 6 -0.001503967 0.000402359 0.000275000 17 6 -0.000169492 -0.000005093 -0.000092780 18 6 -0.000397398 0.000270144 -0.000110940 19 6 -0.001372586 0.000790618 -0.001293502 20 6 -0.000320284 0.000015239 -0.000248726 21 6 -0.000720988 0.000487430 0.000778765 22 6 -0.000133274 -0.000071160 0.001328609 23 6 -0.000228444 0.000126237 -0.000140784 24 6 0.001427772 -0.000529518 -0.000656098 25 6 0.000434631 -0.000066397 -0.000316111 26 6 -0.000137130 0.000207249 0.000419681 27 6 0.000497469 0.000150407 -0.000293820 28 6 -0.002886247 0.000810783 0.001694176 29 6 0.000434278 -0.000096002 -0.000327672 30 6 -0.000177764 0.000041268 0.000041369 31 6 -0.000901183 0.000304613 0.000424549 32 1 0.000314849 0.000017577 0.000215238 33 1 -0.000251640 -0.000091781 0.000322092 34 1 -0.001359051 -0.001356811 0.000535628 35 1 0.000322990 -0.000318069 0.000157859 36 1 -0.000336516 0.000153253 0.000072434 37 1 0.000192096 -0.000308777 0.000142216 38 1 -0.000468506 0.000201323 -0.000119519 39 1 -0.000121091 0.000034221 -0.000401805 40 1 0.000325484 -0.000261971 0.000064325 41 1 -0.000005349 -0.000204309 -0.000390369 42 1 -0.000312152 0.000134258 -0.000058446 43 1 0.000187954 -0.000006929 -0.000189769 44 1 0.000450423 -0.000186914 0.000439957 45 1 -0.000396283 0.000180498 -0.000320114 46 1 -0.000028598 -0.000357069 0.000048364 47 1 0.000164122 0.000304212 0.000024023 48 1 -0.000203788 -0.000042039 -0.000048081 ------------------------------------------------------------------- Cartesian Forces: Max 0.004420437 RMS 0.000906960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003886035 RMS 0.000587839 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00313 0.00438 0.00715 Eigenvalues --- 0.01137 0.01168 0.01249 0.01435 0.01690 Eigenvalues --- 0.01690 0.01695 0.01697 0.01705 0.01791 Eigenvalues --- 0.01992 0.02067 0.02069 0.02131 0.02139 Eigenvalues --- 0.02156 0.02173 0.02174 0.02174 0.02198 Eigenvalues --- 0.02204 0.02209 0.02210 0.02229 0.02233 Eigenvalues --- 0.02245 0.02256 0.02261 0.02262 0.02346 Eigenvalues --- 0.02456 0.02511 0.02544 0.04006 0.04210 Eigenvalues --- 0.04667 0.05035 0.05391 0.05572 0.05627 Eigenvalues --- 0.05826 0.05959 0.07242 0.09592 0.12886 Eigenvalues --- 0.15993 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16248 Eigenvalues --- 0.16659 0.17327 0.17829 0.22000 0.22025 Eigenvalues --- 0.22381 0.22965 0.23133 0.23500 0.23681 Eigenvalues --- 0.23975 0.24000 0.24602 0.24976 0.24995 Eigenvalues --- 0.24995 0.24996 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26256 0.27249 0.29035 Eigenvalues --- 0.29909 0.30741 0.31975 0.33274 0.34331 Eigenvalues --- 0.34424 0.34494 0.34573 0.34573 0.34601 Eigenvalues --- 0.35334 0.35412 0.35416 0.35449 0.35485 Eigenvalues --- 0.35496 0.35660 0.35786 0.35825 0.35834 Eigenvalues --- 0.35955 0.39318 0.40964 0.41618 0.42324 Eigenvalues --- 0.42766 0.43083 0.45344 0.45373 0.45667 Eigenvalues --- 0.46624 0.46633 0.46882 0.46939 0.47438 Eigenvalues --- 0.47685 0.48006 0.48087 0.48830 0.51868 Eigenvalues --- 0.52544 0.53617 0.54215 0.57200 0.58363 Eigenvalues --- 0.61690 0.63538 1.26196 RFO step: Lambda=-5.48471367D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04648925 RMS(Int)= 0.00045778 Iteration 2 RMS(Cart)= 0.00078618 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28993 -0.00042 0.00000 -0.00136 -0.00136 3.28857 R2 3.24315 -0.00069 0.00000 -0.00213 -0.00214 3.24102 R3 2.56382 -0.00135 0.00000 -0.00252 -0.00252 2.56130 R4 2.53228 0.00282 0.00000 0.00492 0.00492 2.53719 R5 2.64509 0.00206 0.00000 0.00451 0.00451 2.64959 R6 1.84082 0.00119 0.00000 0.00226 0.00226 1.84308 R7 2.55084 0.00150 0.00000 0.00245 0.00245 2.55329 R8 2.54926 -0.00241 0.00000 -0.00456 -0.00456 2.54470 R9 2.72490 0.00199 0.00000 0.00504 0.00504 2.72995 R10 2.49683 0.00028 0.00000 0.00050 0.00050 2.49733 R11 2.56605 0.00021 0.00000 0.00068 0.00068 2.56673 R12 2.49086 0.00389 0.00000 0.00634 0.00634 2.49720 R13 2.46268 0.00067 0.00000 0.00106 0.00106 2.46373 R14 2.60429 0.00040 0.00000 0.00089 0.00089 2.60517 R15 2.19673 0.00125 0.00000 0.00099 0.00099 2.19772 R16 2.04355 0.00038 0.00000 0.00106 0.00106 2.04462 R17 2.04342 -0.00014 0.00000 -0.00038 -0.00038 2.04304 R18 2.93810 -0.00009 0.00000 -0.00033 -0.00033 2.93777 R19 2.06374 -0.00057 0.00000 -0.00165 -0.00165 2.06210 R20 2.06327 -0.00029 0.00000 -0.00085 -0.00085 2.06243 R21 2.96117 -0.00075 0.00000 -0.00283 -0.00283 2.95834 R22 2.88145 0.00058 0.00000 0.00195 0.00195 2.88339 R23 2.89930 0.00000 0.00000 0.00001 0.00001 2.89931 R24 2.84190 -0.00015 0.00000 -0.00047 -0.00047 2.84142 R25 2.06775 -0.00047 0.00000 -0.00137 -0.00137 2.06638 R26 2.06373 0.00018 0.00000 0.00052 0.00052 2.06425 R27 2.06620 -0.00030 0.00000 -0.00087 -0.00087 2.06533 R28 2.06504 0.00004 0.00000 0.00010 0.00010 2.06515 R29 2.59217 0.00021 0.00000 0.00041 0.00040 2.59257 R30 2.04152 0.00020 0.00000 0.00056 0.00056 2.04209 R31 2.77717 -0.00011 0.00000 -0.00031 -0.00031 2.77686 R32 2.70264 -0.00079 0.00000 -0.00194 -0.00194 2.70070 R33 2.64943 0.00094 0.00000 0.00208 0.00208 2.65151 R34 2.64825 0.00111 0.00000 0.00244 0.00244 2.65069 R35 2.61752 -0.00013 0.00000 -0.00027 -0.00027 2.61725 R36 2.05135 -0.00023 0.00000 -0.00065 -0.00065 2.05071 R37 2.64930 0.00091 0.00000 0.00202 0.00202 2.65133 R38 2.05005 -0.00004 0.00000 -0.00013 -0.00013 2.04993 R39 2.64748 0.00076 0.00000 0.00168 0.00168 2.64916 R40 2.61949 -0.00023 0.00000 -0.00049 -0.00049 2.61900 R41 2.05012 0.00003 0.00000 0.00009 0.00009 2.05021 R42 2.04894 -0.00002 0.00000 -0.00005 -0.00005 2.04889 R43 2.63717 0.00056 0.00000 0.00124 0.00124 2.63840 R44 2.63889 0.00009 0.00000 0.00023 0.00023 2.63911 R45 2.62125 -0.00010 0.00000 -0.00021 -0.00021 2.62104 R46 2.04616 -0.00005 0.00000 -0.00015 -0.00015 2.04602 R47 2.62090 -0.00009 0.00000 -0.00022 -0.00022 2.62068 R48 2.62902 -0.00011 0.00000 -0.00026 -0.00026 2.62876 R49 2.04878 0.00006 0.00000 0.00017 0.00017 2.04895 R50 2.61794 0.00024 0.00000 0.00050 0.00050 2.61844 R51 2.04952 -0.00007 0.00000 -0.00019 -0.00019 2.04932 A1 1.56245 0.00027 0.00000 0.00065 0.00066 1.56311 A2 1.86617 -0.00120 0.00000 -0.00744 -0.00744 1.85872 A3 1.91329 -0.00045 0.00000 -0.00249 -0.00249 1.91080 A4 2.10048 0.00149 0.00000 0.00629 0.00629 2.10677 A5 2.26858 -0.00104 0.00000 -0.00378 -0.00378 2.26480 A6 1.78406 0.00197 0.00000 0.00740 0.00740 1.79146 A7 1.78362 0.00083 0.00000 0.00483 0.00483 1.78845 A8 1.96268 -0.00084 0.00000 -0.00296 -0.00295 1.95972 A9 2.01459 -0.00205 0.00000 -0.00847 -0.00847 2.00612 A10 2.11988 0.00101 0.00000 0.00415 0.00415 2.12403 A11 2.14869 0.00104 0.00000 0.00433 0.00433 2.15302 A12 1.92920 -0.00030 0.00000 -0.00125 -0.00125 1.92795 A13 2.14614 -0.00018 0.00000 -0.00142 -0.00142 2.14472 A14 2.20783 0.00048 0.00000 0.00265 0.00265 2.21048 A15 1.96903 -0.00076 0.00000 -0.00314 -0.00314 1.96588 A16 1.90734 -0.00013 0.00000 -0.00343 -0.00343 1.90391 A17 1.85098 0.00062 0.00000 0.00592 0.00593 1.85691 A18 1.92429 0.00053 0.00000 0.00206 0.00205 1.92635 A19 1.91268 0.00005 0.00000 0.00125 0.00125 1.91393 A20 1.89705 -0.00031 0.00000 -0.00259 -0.00259 1.89446 A21 1.92286 0.00007 0.00000 -0.00244 -0.00247 1.92038 A22 1.92479 -0.00062 0.00000 -0.00655 -0.00658 1.91821 A23 1.86721 0.00044 0.00000 0.00641 0.00642 1.87363 A24 1.91051 -0.00016 0.00000 -0.00345 -0.00347 1.90704 A25 1.91273 -0.00028 0.00000 0.00051 0.00052 1.91325 A26 1.92542 0.00056 0.00000 0.00575 0.00576 1.93119 A27 1.94337 0.00042 0.00000 0.00091 0.00090 1.94427 A28 1.93001 -0.00118 0.00000 -0.00923 -0.00922 1.92079 A29 1.88430 0.00037 0.00000 0.00453 0.00453 1.88883 A30 1.91188 0.00049 0.00000 0.00085 0.00084 1.91272 A31 1.90423 -0.00036 0.00000 0.00053 0.00052 1.90475 A32 1.88889 0.00026 0.00000 0.00262 0.00263 1.89152 A33 1.91977 0.00038 0.00000 0.00309 0.00309 1.92286 A34 1.93030 -0.00038 0.00000 -0.00339 -0.00339 1.92691 A35 1.93003 0.00009 0.00000 0.00089 0.00089 1.93092 A36 1.89840 -0.00007 0.00000 -0.00105 -0.00105 1.89735 A37 1.89357 -0.00002 0.00000 0.00187 0.00186 1.89543 A38 1.89092 -0.00001 0.00000 -0.00141 -0.00142 1.88950 A39 1.98123 0.00030 0.00000 0.00136 0.00135 1.98258 A40 2.13488 0.00091 0.00000 0.00364 0.00362 2.13850 A41 2.16682 -0.00120 0.00000 -0.00478 -0.00480 2.16202 A42 1.92858 -0.00017 0.00000 -0.00093 -0.00094 1.92764 A43 2.10936 -0.00023 0.00000 -0.00142 -0.00142 2.10794 A44 2.24486 0.00040 0.00000 0.00246 0.00246 2.24732 A45 1.98976 0.00044 0.00000 0.00189 0.00189 1.99164 A46 2.08812 -0.00018 0.00000 -0.00076 -0.00076 2.08736 A47 2.20517 -0.00026 0.00000 -0.00109 -0.00109 2.20408 A48 2.11742 -0.00034 0.00000 -0.00141 -0.00141 2.11601 A49 2.09288 -0.00010 0.00000 -0.00045 -0.00045 2.09243 A50 2.07288 0.00044 0.00000 0.00187 0.00187 2.07475 A51 2.10968 -0.00027 0.00000 -0.00107 -0.00108 2.10861 A52 2.09592 0.00041 0.00000 0.00229 0.00229 2.09821 A53 2.07737 -0.00014 0.00000 -0.00116 -0.00116 2.07620 A54 2.09280 -0.00049 0.00000 -0.00205 -0.00205 2.09076 A55 2.10224 -0.00029 0.00000 -0.00229 -0.00229 2.09995 A56 2.08810 0.00078 0.00000 0.00434 0.00434 2.09244 A57 2.09549 -0.00038 0.00000 -0.00158 -0.00158 2.09391 A58 2.09905 -0.00066 0.00000 -0.00271 -0.00271 2.09634 A59 2.08864 0.00104 0.00000 0.00429 0.00429 2.09293 A60 2.09396 -0.00073 0.00000 -0.00320 -0.00320 2.09077 A61 2.08830 0.00079 0.00000 0.00424 0.00424 2.09254 A62 2.10092 -0.00006 0.00000 -0.00105 -0.00105 2.09987 A63 2.10833 0.00001 0.00000 0.00017 0.00017 2.10850 A64 2.07924 0.00042 0.00000 0.00255 0.00255 2.08180 A65 2.09559 -0.00043 0.00000 -0.00273 -0.00273 2.09286 A66 2.09785 0.00070 0.00000 0.00276 0.00276 2.10060 A67 2.14187 -0.00021 0.00000 -0.00088 -0.00088 2.14099 A68 2.04331 -0.00050 0.00000 -0.00185 -0.00184 2.04146 A69 2.09565 0.00001 0.00000 0.00013 0.00013 2.09577 A70 2.08370 0.00033 0.00000 0.00202 0.00201 2.08571 A71 2.10382 -0.00034 0.00000 -0.00211 -0.00212 2.10170 A72 2.07330 -0.00048 0.00000 -0.00188 -0.00188 2.07142 A73 2.07598 0.00008 0.00000 0.00035 0.00035 2.07634 A74 2.13390 0.00039 0.00000 0.00152 0.00153 2.13543 A75 2.06467 -0.00028 0.00000 -0.00138 -0.00138 2.06329 A76 2.09623 0.00049 0.00000 0.00284 0.00284 2.09906 A77 2.12229 -0.00020 0.00000 -0.00146 -0.00146 2.12083 A78 2.08201 0.00006 0.00000 0.00023 0.00023 2.08224 A79 2.12203 -0.00029 0.00000 -0.00175 -0.00175 2.12028 A80 2.07914 0.00023 0.00000 0.00152 0.00152 2.08066 A81 2.08501 -0.00036 0.00000 -0.00147 -0.00147 2.08354 A82 2.05134 0.00004 0.00000 0.00012 0.00012 2.05146 A83 2.14683 0.00031 0.00000 0.00134 0.00134 2.14817 A84 3.13970 0.00008 0.00000 0.00456 0.00456 3.14426 A85 3.14462 -0.00011 0.00000 -0.00630 -0.00630 3.13832 D1 -0.00051 -0.00002 0.00000 -0.00253 -0.00254 -0.00304 D2 3.11788 0.00008 0.00000 0.00711 0.00714 3.12501 D3 0.00734 0.00002 0.00000 0.00164 0.00164 0.00898 D4 -3.10684 -0.00006 0.00000 -0.00210 -0.00210 -3.10893 D5 1.18463 0.00069 0.00000 0.04469 0.04469 1.22932 D6 -0.92626 0.00124 0.00000 0.05483 0.05482 -0.87144 D7 -3.02059 0.00065 0.00000 0.04773 0.04774 -2.97285 D8 0.00424 -0.00000 0.00000 -0.00052 -0.00052 0.00372 D9 3.10604 -0.00003 0.00000 -0.00012 -0.00013 3.10591 D10 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-0.00140 -0.00139 0.01113 D29 3.13718 0.00003 0.00000 0.00087 0.00087 3.13805 D30 0.87210 0.00076 0.00000 0.05519 0.05519 0.92729 D31 2.99152 -0.00007 0.00000 0.04326 0.04326 3.03478 D32 -1.17788 0.00035 0.00000 0.04851 0.04851 -1.12936 D33 3.00990 0.00044 0.00000 0.05004 0.05004 3.05995 D34 -1.15386 -0.00039 0.00000 0.03812 0.03812 -1.11575 D35 0.95993 0.00003 0.00000 0.04337 0.04337 1.00330 D36 -1.18590 0.00042 0.00000 0.04890 0.04890 -1.13699 D37 0.93352 -0.00040 0.00000 0.03698 0.03698 0.97050 D38 3.04731 0.00002 0.00000 0.04223 0.04223 3.08954 D39 -1.03546 -0.00036 0.00000 -0.01646 -0.01645 -1.05190 D40 1.09441 -0.00027 0.00000 -0.02117 -0.02115 1.07326 D41 -3.12537 -0.00040 0.00000 -0.02053 -0.02052 3.13730 D42 3.12948 0.00005 0.00000 -0.00700 -0.00701 3.12246 D43 -1.02384 0.00014 0.00000 -0.01171 -0.01172 -1.03556 D44 1.03957 0.00001 0.00000 -0.01107 -0.01109 1.02848 D45 1.02339 0.00014 0.00000 -0.00906 -0.00907 1.01432 D46 -3.12993 0.00023 0.00000 -0.01377 -0.01377 3.13949 D47 -1.06652 0.00010 0.00000 -0.01313 -0.01314 -1.07966 D48 -0.02646 0.00001 0.00000 0.02288 0.02289 -0.00358 D49 3.13485 -0.00002 0.00000 0.02066 0.02067 -3.12766 D50 2.05804 0.00019 0.00000 0.02396 0.02396 2.08200 D51 -1.06383 0.00016 0.00000 0.02175 0.02175 -1.04208 D52 -2.12039 0.00017 0.00000 0.02366 0.02365 -2.09674 D53 1.04093 0.00014 0.00000 0.02145 0.02144 1.06236 D54 0.99931 -0.00031 0.00000 0.00155 0.00155 1.00087 D55 3.09667 -0.00040 0.00000 0.00007 0.00007 3.09674 D56 -1.09185 -0.00059 0.00000 -0.00332 -0.00332 -1.09518 D57 -1.14101 0.00056 0.00000 0.01204 0.01204 -1.12897 D58 0.95634 0.00047 0.00000 0.01056 0.01056 0.96690 D59 3.05101 0.00028 0.00000 0.00717 0.00717 3.05817 D60 3.07737 0.00017 0.00000 0.00805 0.00806 3.08542 D61 -1.10847 0.00009 0.00000 0.00658 0.00657 -1.10189 D62 0.98620 -0.00010 0.00000 0.00318 0.00318 0.98938 D63 2.35453 0.00008 0.00000 0.02241 0.02241 2.37694 D64 -0.81278 0.00022 0.00000 0.03319 0.03318 -0.77960 D65 -1.78041 0.00015 0.00000 0.01797 0.01798 -1.76243 D66 1.33547 0.00030 0.00000 0.02875 0.02875 1.36422 D67 0.29392 0.00015 0.00000 0.02063 0.02063 0.31455 D68 -2.87338 0.00029 0.00000 0.03141 0.03141 -2.84198 D69 -0.01264 -0.00002 0.00000 -0.00055 -0.00055 -0.01319 D70 -3.13596 -0.00005 0.00000 -0.00300 -0.00300 -3.13896 D71 3.09882 0.00006 0.00000 0.00348 0.00349 3.10231 D72 -0.02449 0.00002 0.00000 0.00103 0.00104 -0.02345 D73 2.85707 0.00000 0.00000 0.00122 0.00122 2.85830 D74 -0.28821 0.00004 0.00000 0.00297 0.00297 -0.28524 D75 -0.30373 0.00005 0.00000 0.00382 0.00382 -0.29991 D76 2.83417 0.00008 0.00000 0.00557 0.00557 2.83974 D77 3.12519 0.00005 0.00000 0.00239 0.00239 3.12758 D78 -0.03912 0.00011 0.00000 0.00540 0.00540 -0.03372 D79 -0.01275 0.00002 0.00000 0.00066 0.00066 -0.01209 D80 3.10612 0.00008 0.00000 0.00367 0.00367 3.10980 D81 -3.12825 -0.00005 0.00000 -0.00269 -0.00269 -3.13095 D82 0.00643 -0.00008 0.00000 -0.00371 -0.00372 0.00271 D83 0.00974 -0.00002 0.00000 -0.00099 -0.00099 0.00875 D84 -3.13876 -0.00005 0.00000 -0.00201 -0.00201 -3.14077 D85 0.00640 0.00001 0.00000 0.00043 0.00043 0.00683 D86 3.13742 0.00003 0.00000 0.00129 0.00129 3.13871 D87 -3.11272 -0.00006 0.00000 -0.00259 -0.00259 -3.11531 D88 0.01831 -0.00004 0.00000 -0.00173 -0.00173 0.01658 D89 3.14157 -0.00002 0.00000 -0.00108 -0.00108 3.14048 D90 0.00312 -0.00003 0.00000 -0.00121 -0.00121 0.00191 D91 0.01045 -0.00004 0.00000 -0.00190 -0.00190 0.00856 D92 -3.12799 -0.00004 0.00000 -0.00202 -0.00202 -3.13001 D93 3.13867 0.00002 0.00000 0.00076 0.00075 3.13942 D94 -0.00060 0.00005 0.00000 0.00213 0.00213 0.00153 D95 -0.00608 0.00002 0.00000 0.00088 0.00088 -0.00520 D96 3.13784 0.00005 0.00000 0.00226 0.00226 3.14010 D97 -0.00044 0.00001 0.00000 0.00022 0.00022 -0.00021 D98 -3.13505 0.00003 0.00000 0.00123 0.00123 -3.13382 D99 3.13881 -0.00002 0.00000 -0.00115 -0.00115 3.13766 D100 0.00419 -0.00000 0.00000 -0.00015 -0.00015 0.00405 D101 -3.12465 -0.00003 0.00000 -0.00198 -0.00198 -3.12663 D102 0.00978 0.00010 0.00000 0.00403 0.00403 0.01381 D103 -0.00169 -0.00000 0.00000 0.00012 0.00012 -0.00157 D104 3.13274 0.00013 0.00000 0.00612 0.00613 3.13887 D105 -0.01481 0.00007 0.00000 0.00347 0.00347 -0.01134 D106 3.12358 0.00004 0.00000 0.00192 0.00192 3.12550 D107 -3.13726 0.00003 0.00000 0.00128 0.00128 -3.13598 D108 0.00113 -0.00000 0.00000 -0.00028 -0.00027 0.00086 D109 -3.14030 -0.00002 0.00000 -0.00081 -0.00081 -3.14111 D110 0.00112 0.00000 0.00000 0.00006 0.00006 0.00118 D111 0.00855 -0.00016 0.00000 -0.00690 -0.00690 0.00165 D112 -3.13322 -0.00013 0.00000 -0.00603 -0.00602 -3.13924 D113 3.14153 0.00002 0.00000 0.00078 0.00078 -3.14088 D114 -0.00172 0.00003 0.00000 0.00146 0.00146 -0.00026 D115 0.00011 -0.00000 0.00000 -0.00010 -0.00009 0.00001 D116 3.14004 0.00001 0.00000 0.00059 0.00059 3.14063 D117 -0.00069 -0.00000 0.00000 -0.00005 -0.00005 -0.00074 D118 -3.14108 -0.00001 0.00000 -0.00053 -0.00053 3.14158 D119 -3.14060 -0.00002 0.00000 -0.00075 -0.00075 -3.14135 D120 0.00220 -0.00003 0.00000 -0.00122 -0.00122 0.00098 D121 3.13851 -0.00003 0.00000 -0.00128 -0.00128 3.13722 D122 0.00006 0.00000 0.00000 0.00025 0.00024 0.00030 D123 -0.00426 -0.00002 0.00000 -0.00082 -0.00082 -0.00508 D124 3.14047 0.00001 0.00000 0.00070 0.00070 3.14118 Item Value Threshold Converged? Maximum Force 0.003886 0.000002 NO RMS Force 0.000588 0.000001 NO Maximum Displacement 0.183738 0.000006 NO RMS Displacement 0.046511 0.000004 NO Predicted change in Energy=-2.844714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982538 7.935882 6.677800 2 9 0 -1.983254 10.856307 2.809236 3 9 0 2.372684 9.353083 -0.049414 4 8 0 1.057013 8.399268 4.466530 5 7 0 1.104137 11.174633 5.109178 6 7 0 2.093634 10.901531 5.987755 7 7 0 2.719313 12.561761 4.588702 8 7 0 -0.493209 7.380463 6.480033 9 7 0 3.797184 4.277668 11.974516 10 6 0 3.036726 11.758143 5.636704 11 6 0 1.496968 12.163113 4.283397 12 6 0 -0.123352 10.412994 5.120332 13 6 0 -0.070868 9.179663 4.175388 14 6 0 -1.371114 8.328535 4.364286 15 6 0 -1.382697 7.109801 3.432369 16 6 0 -1.485719 7.872270 5.792415 17 6 0 -2.191977 7.252035 8.037521 18 6 0 -0.867268 7.028480 7.759376 19 6 0 3.004456 4.745750 11.263871 20 6 0 0.128024 6.451823 8.673784 21 6 0 -0.102532 6.392324 10.056553 22 6 0 0.834579 5.831944 10.908605 23 6 0 2.034182 5.323604 10.388014 24 6 0 2.280404 5.386826 9.009381 25 6 0 1.333776 5.946255 8.165761 26 6 0 0.060550 9.647572 2.729035 27 6 0 1.171178 9.280376 1.966803 28 6 0 1.293523 9.723602 0.658238 29 6 0 0.342542 10.534768 0.057514 30 6 0 -0.768891 10.909976 0.805203 31 6 0 -0.888873 10.464970 2.111922 32 1 0 3.982857 11.807697 6.159224 33 1 0 0.867589 12.555891 3.496980 34 1 0 0.888577 7.980849 5.331281 35 1 0 -2.231549 8.963205 4.135064 36 1 0 -2.739020 7.034855 8.943793 37 1 0 -1.014779 6.803663 10.476362 38 1 0 0.649190 5.792549 11.976693 39 1 0 3.208755 4.994886 8.607377 40 1 0 1.519066 5.989603 7.098364 41 1 0 1.933947 8.649508 2.405484 42 1 0 0.472759 10.862439 -0.967812 43 1 0 -1.544606 11.542791 0.388246 44 1 0 -0.951910 11.067526 4.844959 45 1 0 -0.270518 10.081017 6.149537 46 1 0 -0.498573 6.492812 3.608107 47 1 0 -2.274398 6.503177 3.609465 48 1 0 -1.385328 7.425126 2.386025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.949064 0.000000 3 F 8.714487 5.422708 0.000000 4 O 4.628436 4.245808 4.799427 0.000000 5 N 5.445273 3.863036 5.615900 2.849188 0.000000 6 N 5.919354 5.169723 6.238828 3.106449 1.351143 7 N 7.633754 5.309350 5.650477 4.483806 2.191760 8 N 2.558196 5.270339 7.398530 2.737763 4.338950 9 N 9.348923 12.676526 13.128744 8.992551 10.097202 10 C 7.205907 5.831644 6.209445 4.070702 2.086544 11 C 6.608224 3.999104 5.237977 3.793893 1.346597 12 C 4.091056 2.999487 5.837797 2.424007 1.444627 13 C 4.035701 2.886992 4.883643 1.402104 2.496499 14 C 2.846614 3.030269 5.877625 2.431308 3.844738 15 C 3.711433 3.845162 5.590886 2.946931 5.051623 16 C 1.740237 4.248691 7.155910 2.915679 4.252031 17 C 1.715073 6.353684 9.520980 4.962264 5.901384 18 C 2.543138 6.356223 8.768025 4.052746 5.300997 19 C 8.188595 11.562742 12.231805 7.958930 9.100659 20 C 3.982711 7.632162 9.463085 4.728271 5.997011 21 C 4.700317 8.717102 10.817734 6.051506 6.985918 22 C 6.074261 9.939023 11.612165 6.938369 7.889889 23 C 6.764405 10.207275 11.193355 6.743778 7.935089 24 C 6.295437 9.302461 9.889462 5.586500 7.077704 25 C 4.980283 7.987719 8.954045 4.447267 6.060641 26 C 5.270960 2.375838 3.626633 2.360104 3.014311 27 C 6.422968 3.625423 2.348198 2.652927 3.669772 28 C 7.597090 4.080084 1.342626 4.038922 4.685321 29 C 7.851023 3.617277 2.351444 4.950783 5.148667 30 C 6.944989 2.343866 3.608848 4.800303 4.701328 31 C 5.623786 1.355382 4.067606 3.687517 3.668685 32 H 7.986026 6.908114 6.867677 4.800330 3.128961 33 H 6.803350 3.389525 5.010010 4.272402 2.136120 34 H 4.098862 4.782926 5.747824 0.975315 3.208746 35 H 2.843393 2.324501 6.233845 3.352989 4.118994 36 H 2.450689 7.266874 10.601013 6.026390 6.827290 37 H 4.425276 8.726207 11.347529 6.554110 7.238912 38 H 6.772119 10.798781 12.659980 7.960142 8.737081 39 H 7.120733 9.743287 9.727945 5.776367 7.406489 40 H 4.922329 7.372087 7.945589 3.598128 5.568982 41 H 6.552387 4.514137 2.591145 2.253784 3.791412 42 H 8.885899 4.505345 2.594480 5.995051 6.117673 43 H 7.391612 2.554381 4.509050 5.769104 5.425733 44 H 4.158118 2.291823 6.160124 3.361336 2.075719 45 H 3.497960 3.833034 6.778156 2.724543 2.041572 46 H 4.204230 4.677880 5.459188 2.606015 5.171203 47 H 3.459594 4.435637 6.565419 3.927852 5.957025 48 H 4.607743 3.508508 4.875555 3.352982 5.260400 6 7 8 9 10 6 N 0.000000 7 N 2.259467 0.000000 8 N 4.396818 6.383046 0.000000 9 N 9.089496 11.150706 7.630475 0.000000 10 C 1.321531 1.358257 5.686451 9.833802 0.000000 11 C 2.202825 1.321461 5.626700 11.252757 2.089568 12 C 2.430251 3.602856 3.343924 9.999633 3.473062 13 C 3.306746 4.403921 2.954130 9.990885 4.294315 14 C 4.610904 5.890854 2.479101 10.051687 5.728029 15 C 5.743874 6.920077 3.186331 10.383661 6.782144 16 C 4.693223 6.412686 1.303752 8.890928 5.964626 17 C 5.990561 8.013009 2.308263 7.759951 7.308096 18 C 5.187109 7.316689 1.378597 6.862324 6.489732 19 C 8.158469 10.282471 6.485405 1.162986 8.991090 20 C 5.556822 7.793203 2.461878 5.393006 6.770630 21 C 6.458421 8.713332 3.731025 4.833026 7.627714 22 C 7.176398 9.422518 4.875775 3.511263 8.231782 23 C 7.104863 9.300126 5.088290 2.592132 8.061224 24 C 6.291031 8.438882 4.250308 3.510396 7.248493 25 C 5.465881 7.647221 2.869932 4.833133 6.563095 26 C 4.040433 4.361178 4.417739 11.325953 4.665476 27 C 4.432508 4.476445 5.171953 11.492489 4.804973 28 C 5.516471 5.053372 6.525030 12.805650 5.653604 29 C 6.194240 5.503582 7.203948 13.896071 6.315270 30 C 5.920555 5.404704 6.688585 13.769173 6.208503 31 C 4.909991 4.852832 5.362008 12.550402 5.432008 32 H 2.102309 2.152138 6.303847 9.515956 1.081965 33 H 3.231726 2.149598 6.126616 12.205741 3.149599 34 H 3.226996 4.988765 1.894578 8.142856 4.356119 35 H 5.088887 6.137298 3.320508 10.943348 6.149904 36 H 6.858854 8.905442 3.351600 7.714229 8.161220 37 H 6.826590 9.042327 4.071287 5.637385 8.023955 38 H 8.003468 10.231816 5.834366 3.493528 9.026855 39 H 6.557008 8.581777 4.890920 3.492603 7.388919 40 H 5.068591 7.136684 2.523108 5.647778 6.141319 41 H 4.234356 4.548512 4.909533 10.684148 4.617414 42 H 7.142036 6.229731 8.278143 14.896807 7.141138 43 H 6.708391 6.071502 7.452535 14.681906 6.970028 44 H 3.257126 3.971937 4.059348 10.930994 4.124685 45 H 2.507714 4.186811 2.729801 9.173627 3.743476 46 H 5.640839 6.938912 3.005979 9.662152 6.658623 47 H 6.639389 7.912174 3.490333 10.573129 7.741602 48 H 6.095985 6.934326 4.190319 11.344782 6.992604 11 12 13 14 15 11 C 0.000000 12 C 2.527610 0.000000 13 C 3.372054 1.554599 0.000000 14 C 4.789199 2.544304 1.565485 0.000000 15 C 5.878153 3.917429 2.560724 1.534248 0.000000 16 C 5.439199 2.960239 2.515125 1.503616 2.482295 17 C 7.198642 4.772931 4.809462 3.914757 4.677884 18 C 6.636000 4.355789 4.255210 3.670236 4.358356 19 C 10.296446 8.924343 8.908635 8.921111 9.282687 20 C 7.332689 5.327390 5.264621 4.933683 5.494329 21 C 8.318037 6.366514 6.508331 6.144926 6.784793 22 C 9.187809 7.443639 7.573854 7.343443 7.902110 23 C 9.183345 7.635792 7.609018 7.543935 7.952771 24 C 8.298599 6.794491 6.578873 6.600313 6.891300 25 C 7.331351 5.599073 5.324569 5.238597 5.580150 26 C 3.287443 2.517536 1.525826 2.542355 3.002986 27 C 3.712535 3.592127 2.535876 3.621765 3.658082 28 C 4.374286 4.732132 3.811532 4.772976 4.657243 29 C 4.673574 5.085667 4.354780 5.133456 5.108473 30 C 4.336163 4.391361 3.852190 4.437746 4.660482 31 C 3.645713 3.104714 2.564964 3.141665 3.639314 32 H 3.134437 4.459311 5.222533 6.632600 7.635126 33 H 1.081131 2.865177 3.569293 4.861538 5.893035 34 H 4.354254 2.642693 1.921921 2.482372 3.085981 35 H 4.915613 2.741739 2.171871 1.093479 2.156256 36 H 8.121693 5.733445 5.870002 4.951429 5.676357 37 H 8.566527 6.519890 6.799898 6.309491 7.060235 38 H 10.024451 8.303917 8.535303 8.274152 8.880833 39 H 8.544617 7.253848 6.921763 7.077586 7.234293 40 H 6.785038 5.116301 4.609573 4.615076 4.807764 41 H 4.007858 3.835721 2.726336 3.855303 3.798068 42 H 5.505993 6.133746 5.438729 6.184805 6.073434 43 H 4.980780 5.068435 4.700927 5.115705 5.379990 44 H 2.740924 1.091215 2.188284 2.812268 4.224285 45 H 3.307810 1.091389 2.179349 2.733062 4.177089 46 H 6.049009 4.218464 2.779192 2.168643 1.092352 47 H 6.834637 4.711304 3.512747 2.172006 1.092926 48 H 5.861413 4.242213 2.829846 2.174826 1.092828 16 17 18 19 20 16 C 0.000000 17 C 2.433926 0.000000 18 C 2.227869 1.371931 0.000000 19 C 7.737805 6.610122 5.699350 0.000000 20 C 3.595014 2.535267 1.469450 4.230023 0.000000 21 C 4.720839 3.030078 2.503306 3.717821 1.403121 22 C 5.976798 4.406793 3.774338 2.452426 2.424437 23 C 6.324946 5.206158 4.270217 1.429150 2.800875 24 C 5.541659 4.942237 3.763692 2.453152 2.424785 25 C 4.158348 3.761973 2.486153 3.718960 1.402684 26 C 3.863540 6.244398 5.746722 10.273162 6.749622 27 C 4.865919 7.230394 6.540657 10.505199 7.353399 28 C 6.124654 8.527085 7.896763 11.840006 8.735668 29 C 6.581833 8.993367 8.548472 12.891119 9.537115 30 C 5.883348 8.228739 7.964686 12.712969 9.088133 31 C 4.541403 6.865403 6.610875 11.472822 7.758702 32 H 6.747404 7.900040 6.994649 8.768453 7.061737 33 H 5.722183 7.622883 7.192358 11.220030 8.037779 34 H 2.421098 4.164699 3.144144 7.080849 3.753489 35 H 2.119720 4.261319 4.328978 9.799110 5.698649 36 H 3.493310 1.080625 2.215026 6.603807 2.938158 37 H 4.827325 2.744955 2.730259 4.583604 2.163118 38 H 6.865011 5.071431 4.648972 2.674169 3.408147 39 H 6.183965 5.881102 4.633419 2.675961 3.408515 40 H 3.778713 4.030830 2.685292 4.594018 2.151881 41 H 4.875399 7.120114 6.256093 9.739422 6.883514 42 H 7.647053 10.061405 9.625940 13.908179 10.608145 43 H 6.533087 8.794378 8.670141 13.607826 9.867410 44 H 3.375246 5.127201 4.981454 9.839720 6.093510 45 H 2.546137 3.906358 3.502239 8.083745 4.438661 46 H 2.765603 4.802472 4.201893 8.598497 5.104447 47 H 2.694754 4.491688 4.413356 9.462810 5.605496 48 H 3.437078 5.711397 5.412819 10.259893 6.540143 21 22 23 24 25 21 C 0.000000 22 C 1.384989 0.000000 23 C 2.411965 1.403022 0.000000 24 C 2.790337 2.428084 1.401875 0.000000 25 C 2.415999 2.790243 2.411777 1.385914 0.000000 26 C 8.019710 9.058891 9.013983 7.907240 6.699167 27 C 8.683734 9.589620 9.344390 8.123301 7.040589 28 C 10.068501 10.973863 10.704070 9.461667 8.404337 29 C 10.832300 11.836589 11.693465 10.506785 9.369134 30 C 10.317011 11.420870 11.440938 10.349489 9.123463 31 C 8.962251 10.090434 10.172099 9.132732 7.874511 32 H 7.823416 8.256991 7.982698 7.228369 6.737976 33 H 9.053104 10.007234 10.057498 9.153037 8.105685 34 H 5.082706 5.977227 5.826140 4.711109 3.517393 35 H 6.797512 8.067638 8.398961 7.543684 6.169283 36 H 2.932942 4.251834 5.272344 5.283457 4.286963 37 H 1.085188 2.133353 3.390360 3.875267 3.404370 38 H 2.147500 1.084774 2.159170 3.410340 3.874982 39 H 3.875250 3.410722 2.158320 1.084923 2.148411 40 H 3.397448 3.874444 3.395689 2.143586 1.084228 41 H 8.232921 9.024985 8.648265 7.374048 6.391290 42 H 11.910060 12.902949 12.730732 11.523641 10.408284 43 H 11.049120 12.204599 12.307777 11.262795 10.004801 44 H 7.052635 8.207963 8.522608 7.749878 6.517630 45 H 5.375821 6.474920 6.775641 6.059813 4.871877 46 H 6.461378 7.450591 7.331373 6.174113 4.942514 47 H 6.803986 7.962018 8.118126 7.152031 5.838571 48 H 7.845333 8.949894 8.952167 7.839713 6.556367 26 27 28 29 30 26 C 0.000000 27 C 1.396182 0.000000 28 C 2.411266 1.386997 0.000000 29 C 2.829075 2.430128 1.386804 0.000000 30 C 2.445970 2.787253 2.383828 1.391080 0.000000 31 C 1.396558 2.380784 2.725010 2.396216 1.385620 32 H 5.640641 5.645289 6.468139 7.218249 7.214608 33 H 3.114381 3.628030 4.032584 4.023747 3.554261 34 H 3.199262 3.617782 5.003849 5.885005 5.640246 35 H 2.774706 4.047284 5.009258 5.071703 4.125199 36 H 7.299801 8.307250 9.599020 10.035506 9.226843 37 H 8.322573 9.128259 10.499993 11.149702 10.509690 38 H 10.036278 10.612979 11.998991 12.831583 12.369367 39 H 8.131025 8.161762 9.445511 10.583271 10.568059 40 H 5.882095 6.105991 7.447741 8.462641 8.309555 41 H 2.147191 1.082706 2.148648 3.405839 3.869877 42 H 3.913119 3.406270 2.148172 1.084259 2.165072 43 H 3.412869 3.871155 3.381911 2.164907 1.084454 44 H 2.741985 3.998149 4.937281 4.987893 4.046968 45 H 3.463714 4.496085 5.720869 6.139583 5.431156 46 H 3.322333 3.640394 4.727721 5.445328 5.238386 47 H 4.014270 4.720506 5.640119 5.976492 5.436021 48 H 2.673478 3.186444 3.929947 4.251749 3.875974 31 32 33 34 35 31 C 0.000000 32 H 6.474359 0.000000 33 H 3.061943 4.165601 0.000000 34 H 4.437844 4.990473 4.929108 0.000000 35 H 2.855028 7.127917 4.787400 3.482979 0.000000 36 H 7.865316 8.701579 8.553200 5.206208 5.205759 37 H 9.131532 8.285795 9.238138 5.610738 6.808539 38 H 11.023197 9.007680 10.848780 7.000533 8.935483 39 H 9.428855 7.280596 9.421571 5.003199 8.083689 40 H 7.119809 6.387681 7.517348 2.735902 5.629437 41 H 3.369034 5.316273 4.193841 3.178080 4.521196 42 H 3.390691 8.000560 4.791455 6.939384 6.079451 43 H 2.136057 7.995450 4.063162 6.560595 4.600522 44 H 2.799382 5.160143 2.709770 3.626496 2.563122 45 H 4.102696 4.590503 3.802150 2.534512 3.025433 46 H 4.262505 7.405364 6.216082 2.666040 3.063287 47 H 4.456246 8.590253 6.820563 3.892631 2.515915 48 H 3.092289 7.890588 5.712670 3.762182 2.478087 36 37 38 39 40 36 H 0.000000 37 H 2.318453 0.000000 38 H 4.713998 2.458076 0.000000 39 H 6.296878 4.960142 4.305802 0.000000 40 H 4.757043 4.300457 4.959195 2.474192 0.000000 41 H 8.197146 8.788697 10.070793 7.310600 5.410207 42 H 11.099813 12.233379 13.903062 11.558464 9.481692 43 H 9.743997 11.158410 13.121362 11.533585 9.233074 44 H 6.021348 7.063793 9.013908 8.267035 6.080202 45 H 4.814610 5.478721 7.293324 6.634383 4.565365 46 H 5.812310 6.894637 8.475905 6.401621 4.062755 47 H 5.380856 6.987932 8.891730 7.570932 5.179434 48 H 6.707393 8.122628 9.939090 8.106595 5.718599 41 42 43 44 45 41 H 0.000000 42 H 4.290834 0.000000 43 H 4.953853 2.524190 0.000000 44 H 4.486203 5.988327 4.521002 0.000000 45 H 4.574584 7.198593 6.078861 1.771840 0.000000 46 H 3.466237 6.401263 6.079801 4.760601 4.402964 47 H 4.875087 6.892134 6.025492 4.910062 4.823738 48 H 3.537948 5.149352 4.579481 4.416026 4.739260 46 47 48 46 H 0.000000 47 H 1.775855 0.000000 48 H 1.774551 1.771227 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301113 0.0727680 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0464526959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.034945 -0.013988 0.018407 Rot= 1.000000 0.000565 0.000380 -0.000664 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2326 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3047 2479. Error on total polarization charges = 0.00891 SCF Done: E(RAPF) = -1794.20596128 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000795242 -0.000390614 -0.000430641 2 9 -0.000019639 -0.000505922 -0.000169068 3 9 0.000691283 -0.000255358 -0.000378856 4 8 0.002206820 0.002029661 -0.002728518 5 7 0.002312023 0.000591424 0.000904678 6 7 -0.000362660 -0.001090442 0.001042221 7 7 0.000610043 0.001189525 -0.000540502 8 7 -0.000844221 -0.000900465 0.000962353 9 7 -0.000097969 -0.000156618 0.000138258 10 6 -0.002091261 -0.000134448 -0.001328058 11 6 -0.000034173 -0.000386524 0.000434981 12 6 -0.000308679 -0.000142860 -0.000374532 13 6 -0.000229371 0.000173356 0.000107477 14 6 0.000498690 0.000008846 -0.000466310 15 6 -0.000227020 -0.000007230 -0.000083543 16 6 -0.002175135 0.001015651 0.000124190 17 6 0.000407693 0.000034295 -0.000167105 18 6 0.000150207 -0.000253559 0.000747109 19 6 0.000341405 0.000247025 -0.000196355 20 6 0.000175223 -0.000091688 -0.000010332 21 6 -0.000107824 0.000081776 -0.000252097 22 6 0.000350701 -0.000187875 0.000068887 23 6 -0.000456126 0.000027702 0.000050612 24 6 0.000292227 -0.000182850 0.000209341 25 6 -0.000398321 0.000244021 0.000078528 26 6 -0.000012354 -0.000360699 0.000260733 27 6 -0.000093996 -0.000176833 0.000086558 28 6 -0.001041645 0.000384366 0.000729724 29 6 0.000398794 -0.000132703 -0.000267008 30 6 -0.000082121 -0.000019233 0.000099963 31 6 -0.000412567 0.000016984 0.000193767 32 1 -0.000189664 -0.000056158 -0.000079929 33 1 0.000260408 0.000219191 0.000056463 34 1 -0.000537976 -0.001142143 0.001538139 35 1 -0.000122414 0.000137662 -0.000142130 36 1 -0.000006756 0.000050170 -0.000094250 37 1 0.000019618 -0.000044492 -0.000014133 38 1 0.000002788 0.000001738 -0.000071354 39 1 -0.000085427 0.000027902 0.000029687 40 1 0.000084121 -0.000117204 0.000045619 41 1 0.000071050 -0.000047624 0.000036753 42 1 -0.000100554 0.000035011 0.000042202 43 1 0.000030397 0.000005510 -0.000044032 44 1 0.000328754 0.000254466 0.000008847 45 1 0.000171707 0.000048547 -0.000194576 46 1 -0.000055839 0.000000071 -0.000011324 47 1 -0.000080917 -0.000080705 -0.000012062 48 1 -0.000024565 0.000039346 0.000059626 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728518 RMS 0.000612198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002301038 RMS 0.000490562 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.50D-04 DEPred=-2.84D-04 R= 5.27D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 5.0454D-01 5.8270D-01 Trust test= 5.27D-01 RLast= 1.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00222 0.00251 0.00313 0.00490 0.00733 Eigenvalues --- 0.01081 0.01168 0.01269 0.01358 0.01478 Eigenvalues --- 0.01690 0.01694 0.01705 0.01715 0.01791 Eigenvalues --- 0.01992 0.02064 0.02069 0.02131 0.02138 Eigenvalues --- 0.02159 0.02173 0.02174 0.02174 0.02202 Eigenvalues --- 0.02204 0.02210 0.02220 0.02231 0.02233 Eigenvalues --- 0.02246 0.02256 0.02260 0.02261 0.02345 Eigenvalues --- 0.02458 0.02509 0.02544 0.04185 0.04376 Eigenvalues --- 0.04654 0.05151 0.05388 0.05570 0.05610 Eigenvalues --- 0.05833 0.06526 0.07208 0.09565 0.12751 Eigenvalues --- 0.15400 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16403 Eigenvalues --- 0.17277 0.17583 0.18619 0.21986 0.22105 Eigenvalues --- 0.22368 0.22860 0.23432 0.23529 0.23670 Eigenvalues --- 0.23817 0.24478 0.24524 0.24720 0.24992 Eigenvalues --- 0.24997 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25943 0.27232 0.29027 0.29198 Eigenvalues --- 0.30426 0.31126 0.33067 0.33834 0.34396 Eigenvalues --- 0.34490 0.34518 0.34548 0.34580 0.34784 Eigenvalues --- 0.35330 0.35414 0.35422 0.35450 0.35486 Eigenvalues --- 0.35499 0.35666 0.35794 0.35827 0.35920 Eigenvalues --- 0.36042 0.38715 0.40970 0.41599 0.42345 Eigenvalues --- 0.42854 0.43074 0.44791 0.45363 0.45603 Eigenvalues --- 0.46622 0.46627 0.46885 0.46897 0.47445 Eigenvalues --- 0.47688 0.48011 0.48127 0.48906 0.51724 Eigenvalues --- 0.52286 0.53613 0.54193 0.56436 0.58951 Eigenvalues --- 0.61903 0.63872 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.66096167D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93594 0.06406 Iteration 1 RMS(Cart)= 0.04947805 RMS(Int)= 0.00047427 Iteration 2 RMS(Cart)= 0.00081878 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28857 -0.00084 0.00009 -0.00250 -0.00241 3.28616 R2 3.24102 0.00016 0.00014 -0.00102 -0.00089 3.24013 R3 2.56130 -0.00022 0.00016 -0.00171 -0.00155 2.55975 R4 2.53719 0.00083 -0.00032 0.00378 0.00347 2.54066 R5 2.64959 0.00060 -0.00029 0.00346 0.00317 2.65277 R6 1.84308 0.00195 -0.00014 0.00377 0.00362 1.84670 R7 2.55329 -0.00100 -0.00016 0.00019 0.00003 2.55332 R8 2.54470 0.00020 0.00029 -0.00236 -0.00207 2.54263 R9 2.72995 0.00060 -0.00032 0.00391 0.00359 2.73354 R10 2.49733 -0.00000 -0.00003 0.00027 0.00023 2.49757 R11 2.56673 0.00001 -0.00004 0.00039 0.00035 2.56708 R12 2.49720 -0.00068 -0.00041 0.00293 0.00252 2.49972 R13 2.46373 0.00102 -0.00007 0.00169 0.00163 2.46536 R14 2.60517 0.00026 -0.00006 0.00088 0.00082 2.60599 R15 2.19772 0.00008 -0.00006 0.00061 0.00055 2.19827 R16 2.04462 -0.00021 -0.00007 0.00022 0.00016 2.04477 R17 2.04304 -0.00011 0.00002 -0.00043 -0.00040 2.04264 R18 2.93777 0.00032 0.00002 0.00059 0.00061 2.93838 R19 2.06210 -0.00010 0.00011 -0.00114 -0.00103 2.06107 R20 2.06243 -0.00022 0.00005 -0.00091 -0.00086 2.06157 R21 2.95834 0.00163 0.00018 0.00251 0.00269 2.96103 R22 2.88339 -0.00093 -0.00012 -0.00096 -0.00109 2.88231 R23 2.89931 0.00007 -0.00000 0.00017 0.00017 2.89948 R24 2.84142 0.00146 0.00003 0.00277 0.00280 2.84422 R25 2.06638 0.00021 0.00009 -0.00039 -0.00030 2.06608 R26 2.06425 -0.00005 -0.00003 0.00021 0.00017 2.06442 R27 2.06533 0.00011 0.00006 -0.00029 -0.00023 2.06510 R28 2.06515 -0.00005 -0.00001 -0.00003 -0.00004 2.06511 R29 2.59257 -0.00044 -0.00003 -0.00041 -0.00044 2.59213 R30 2.04209 -0.00009 -0.00004 0.00016 0.00013 2.04221 R31 2.77686 0.00019 0.00002 0.00018 0.00020 2.77705 R32 2.70070 0.00009 0.00012 -0.00096 -0.00083 2.69987 R33 2.65151 -0.00011 -0.00013 0.00103 0.00090 2.65241 R34 2.65069 -0.00015 -0.00016 0.00118 0.00102 2.65171 R35 2.61725 0.00022 0.00002 0.00015 0.00016 2.61741 R36 2.05071 -0.00004 0.00004 -0.00044 -0.00040 2.05031 R37 2.65133 -0.00029 -0.00013 0.00073 0.00060 2.65193 R38 2.04993 -0.00007 0.00001 -0.00021 -0.00020 2.04973 R39 2.64916 -0.00016 -0.00011 0.00072 0.00061 2.64977 R40 2.61900 0.00025 0.00003 0.00007 0.00010 2.61910 R41 2.05021 -0.00009 -0.00001 -0.00013 -0.00013 2.05008 R42 2.04889 -0.00004 0.00000 -0.00009 -0.00009 2.04880 R43 2.63840 -0.00033 -0.00008 0.00021 0.00013 2.63853 R44 2.63911 -0.00007 -0.00001 0.00002 0.00001 2.63912 R45 2.62104 -0.00022 0.00001 -0.00044 -0.00043 2.62061 R46 2.04602 0.00009 0.00001 0.00009 0.00010 2.04612 R47 2.62068 -0.00009 0.00001 -0.00025 -0.00024 2.62044 R48 2.62876 0.00019 0.00002 0.00014 0.00016 2.62892 R49 2.04895 -0.00004 -0.00001 0.00002 0.00001 2.04896 R50 2.61844 0.00005 -0.00003 0.00037 0.00034 2.61878 R51 2.04932 -0.00000 0.00001 -0.00012 -0.00010 2.04922 A1 1.56311 0.00058 -0.00004 0.00181 0.00176 1.56487 A2 1.85872 -0.00006 0.00048 -0.00451 -0.00404 1.85469 A3 1.91080 0.00085 0.00016 0.00077 0.00093 1.91173 A4 2.10677 -0.00031 -0.00040 0.00288 0.00247 2.10924 A5 2.26480 -0.00054 0.00024 -0.00350 -0.00326 2.26154 A6 1.79146 -0.00154 -0.00047 -0.00011 -0.00058 1.79088 A7 1.78845 -0.00134 -0.00031 -0.00095 -0.00125 1.78720 A8 1.95972 0.00086 0.00019 0.00091 0.00110 1.96082 A9 2.00612 0.00173 0.00054 0.00017 0.00072 2.00683 A10 2.12403 -0.00091 -0.00027 -0.00035 -0.00062 2.12342 A11 2.15302 -0.00081 -0.00028 0.00016 -0.00011 2.15290 A12 1.92795 0.00030 0.00008 0.00011 0.00019 1.92814 A13 2.14472 0.00017 0.00009 0.00009 0.00017 2.14489 A14 2.21048 -0.00047 -0.00017 -0.00024 -0.00042 2.21006 A15 1.96588 0.00085 0.00020 0.00074 0.00094 1.96682 A16 1.90391 -0.00048 0.00022 -0.00295 -0.00273 1.90117 A17 1.85691 -0.00036 -0.00038 0.00070 0.00032 1.85723 A18 1.92635 0.00016 -0.00013 0.00370 0.00357 1.92991 A19 1.91393 -0.00037 -0.00008 -0.00142 -0.00150 1.91243 A20 1.89446 0.00017 0.00017 -0.00096 -0.00080 1.89366 A21 1.92038 -0.00073 0.00016 -0.00196 -0.00180 1.91858 A22 1.91821 0.00178 0.00042 0.00714 0.00756 1.92577 A23 1.87363 -0.00067 -0.00041 -0.00168 -0.00208 1.87155 A24 1.90704 -0.00009 0.00022 -0.00060 -0.00038 1.90666 A25 1.91325 0.00113 -0.00003 0.00180 0.00176 1.91501 A26 1.93119 -0.00143 -0.00037 -0.00473 -0.00509 1.92610 A27 1.94427 -0.00047 -0.00006 0.00214 0.00205 1.94632 A28 1.92079 0.00230 0.00059 0.00863 0.00921 1.93000 A29 1.88883 -0.00075 -0.00029 -0.00398 -0.00426 1.88457 A30 1.91272 -0.00089 -0.00005 0.00104 0.00094 1.91366 A31 1.90475 0.00042 -0.00003 -0.00373 -0.00376 1.90099 A32 1.89152 -0.00062 -0.00017 -0.00446 -0.00462 1.88690 A33 1.92286 0.00005 -0.00020 0.00203 0.00183 1.92469 A34 1.92691 0.00006 0.00022 -0.00172 -0.00151 1.92541 A35 1.93092 -0.00010 -0.00006 0.00006 0.00001 1.93093 A36 1.89735 -0.00004 0.00007 -0.00068 -0.00061 1.89675 A37 1.89543 0.00003 -0.00012 0.00121 0.00109 1.89652 A38 1.88950 0.00000 0.00009 -0.00092 -0.00083 1.88867 A39 1.98258 -0.00096 -0.00009 -0.00165 -0.00176 1.98082 A40 2.13850 -0.00046 -0.00023 0.00066 0.00039 2.13889 A41 2.16202 0.00142 0.00031 0.00083 0.00110 2.16313 A42 1.92764 0.00018 0.00006 -0.00030 -0.00025 1.92739 A43 2.10794 -0.00015 0.00009 -0.00123 -0.00114 2.10680 A44 2.24732 -0.00003 -0.00016 0.00152 0.00136 2.24868 A45 1.99164 -0.00066 -0.00012 -0.00075 -0.00087 1.99077 A46 2.08736 0.00050 0.00005 0.00094 0.00099 2.08835 A47 2.20408 0.00016 0.00007 -0.00018 -0.00011 2.20397 A48 2.11601 -0.00015 0.00009 -0.00121 -0.00112 2.11489 A49 2.09243 0.00030 0.00003 0.00053 0.00056 2.09299 A50 2.07475 -0.00015 -0.00012 0.00068 0.00056 2.07530 A51 2.10861 0.00008 0.00007 -0.00039 -0.00033 2.10828 A52 2.09821 -0.00003 -0.00015 0.00122 0.00108 2.09929 A53 2.07620 -0.00004 0.00007 -0.00080 -0.00073 2.07547 A54 2.09076 0.00002 0.00013 -0.00113 -0.00100 2.08976 A55 2.09995 -0.00002 0.00015 -0.00137 -0.00123 2.09872 A56 2.09244 -0.00000 -0.00028 0.00250 0.00222 2.09467 A57 2.09391 0.00009 0.00010 -0.00064 -0.00054 2.09337 A58 2.09634 -0.00007 0.00017 -0.00173 -0.00156 2.09478 A59 2.09293 -0.00002 -0.00027 0.00237 0.00210 2.09503 A60 2.09077 -0.00000 0.00020 -0.00185 -0.00165 2.08912 A61 2.09254 0.00001 -0.00027 0.00246 0.00219 2.09473 A62 2.09987 -0.00000 0.00007 -0.00061 -0.00054 2.09933 A63 2.10850 0.00007 -0.00001 0.00033 0.00032 2.10882 A64 2.08180 0.00010 -0.00016 0.00191 0.00174 2.08354 A65 2.09286 -0.00017 0.00017 -0.00225 -0.00208 2.09079 A66 2.10060 -0.00026 -0.00018 0.00096 0.00077 2.10137 A67 2.14099 -0.00001 0.00006 -0.00047 -0.00043 2.14056 A68 2.04146 0.00028 0.00012 -0.00034 -0.00023 2.04123 A69 2.09577 -0.00015 -0.00001 -0.00047 -0.00048 2.09530 A70 2.08571 0.00008 -0.00013 0.00144 0.00131 2.08702 A71 2.10170 0.00007 0.00014 -0.00097 -0.00083 2.10087 A72 2.07142 -0.00018 0.00012 -0.00155 -0.00143 2.06999 A73 2.07634 -0.00001 -0.00002 0.00019 0.00017 2.07650 A74 2.13543 0.00019 -0.00010 0.00137 0.00127 2.13669 A75 2.06329 -0.00011 0.00009 -0.00102 -0.00094 2.06235 A76 2.09906 0.00016 -0.00018 0.00220 0.00202 2.10108 A77 2.12083 -0.00006 0.00009 -0.00117 -0.00108 2.11975 A78 2.08224 -0.00004 -0.00001 0.00012 0.00011 2.08236 A79 2.12028 -0.00004 0.00011 -0.00123 -0.00112 2.11916 A80 2.08066 0.00007 -0.00010 0.00110 0.00101 2.08167 A81 2.08354 -0.00007 0.00009 -0.00102 -0.00093 2.08261 A82 2.05146 0.00024 -0.00001 0.00070 0.00068 2.05214 A83 2.14817 -0.00017 -0.00009 0.00035 0.00026 2.14843 A84 3.14426 -0.00030 -0.00029 -0.00904 -0.00933 3.13493 A85 3.13832 0.00029 0.00040 0.00774 0.00814 3.14647 D1 -0.00304 0.00019 0.00016 0.00749 0.00764 0.00460 D2 3.12501 -0.00016 -0.00046 -0.00568 -0.00613 3.11888 D3 0.00898 -0.00013 -0.00011 -0.00516 -0.00527 0.00371 D4 -3.10893 -0.00006 0.00013 -0.00439 -0.00426 -3.11319 D5 1.22932 0.00024 -0.00286 0.03825 0.03538 1.26470 D6 -0.87144 -0.00031 -0.00351 0.03570 0.03218 -0.83926 D7 -2.97285 0.00080 -0.00306 0.03832 0.03526 -2.93759 D8 0.00372 -0.00004 0.00003 -0.00183 -0.00179 0.00192 D9 3.10591 0.00003 0.00001 0.00166 0.00168 3.10759 D10 -0.00415 -0.00003 -0.00013 0.00094 0.00081 -0.00334 D11 -3.13672 0.00009 -0.00033 0.00586 0.00553 -3.13119 D12 -3.10168 -0.00012 -0.00009 -0.00316 -0.00325 -3.10492 D13 0.04894 0.00001 -0.00028 0.00175 0.00148 0.05042 D14 -1.58795 0.00028 -0.00047 0.01180 0.01133 -1.57661 D15 2.54997 -0.00015 -0.00060 0.00870 0.00810 2.55807 D16 0.50951 0.00008 -0.00070 0.01094 0.01024 0.51975 D17 1.50532 0.00040 -0.00051 0.01624 0.01573 1.52105 D18 -0.63995 -0.00004 -0.00063 0.01313 0.01250 -0.62745 D19 -2.68041 0.00020 -0.00073 0.01537 0.01464 -2.66577 D20 -0.00222 0.00009 0.00008 0.00220 0.00228 0.00006 D21 3.13261 0.00001 0.00001 0.00029 0.00030 3.13291 D22 -0.00016 -0.00011 -0.00015 -0.00167 -0.00182 -0.00198 D23 -3.13486 -0.00002 -0.00008 0.00028 0.00020 -3.13467 D24 0.00257 0.00008 0.00016 0.00037 0.00054 0.00311 D25 3.13472 -0.00005 0.00037 -0.00477 -0.00440 3.13032 D26 -0.00384 -0.00019 -0.00017 -0.00762 -0.00778 -0.01163 D27 -3.13169 0.00018 0.00046 0.00575 0.00621 -3.12547 D28 0.01113 0.00008 0.00009 0.00355 0.00364 0.01476 D29 3.13805 0.00008 -0.00006 0.00457 0.00451 -3.14063 D30 0.92729 -0.00091 -0.00354 0.00325 -0.00028 0.92701 D31 3.03478 0.00077 -0.00277 0.01046 0.00769 3.04246 D32 -1.12936 -0.00034 -0.00311 0.00539 0.00228 -1.12709 D33 3.05995 -0.00082 -0.00321 0.00265 -0.00056 3.05939 D34 -1.11575 0.00086 -0.00244 0.00985 0.00741 -1.10834 D35 1.00330 -0.00025 -0.00278 0.00478 0.00200 1.00529 D36 -1.13699 -0.00075 -0.00313 0.00286 -0.00027 -1.13726 D37 0.97050 0.00093 -0.00237 0.01006 0.00769 0.97819 D38 3.08954 -0.00018 -0.00271 0.00499 0.00228 3.09183 D39 -1.05190 0.00026 0.00105 0.02332 0.02437 -1.02753 D40 1.07326 0.00039 0.00135 0.03200 0.03337 1.10663 D41 3.13730 0.00052 0.00131 0.02918 0.03050 -3.11539 D42 3.12246 0.00011 0.00045 0.02166 0.02210 -3.13862 D43 -1.03556 0.00024 0.00075 0.03034 0.03110 -1.00446 D44 1.02848 0.00037 0.00071 0.02752 0.02823 1.05671 D45 1.01432 -0.00034 0.00058 0.02279 0.02336 1.03769 D46 3.13949 -0.00020 0.00088 0.03147 0.03236 -3.11134 D47 -1.07966 -0.00008 0.00084 0.02866 0.02949 -1.05017 D48 -0.00358 0.00025 -0.00147 -0.03153 -0.03299 -0.03657 D49 -3.12766 0.00004 -0.00132 -0.04212 -0.04344 3.11208 D50 2.08200 -0.00038 -0.00154 -0.03385 -0.03539 2.04662 D51 -1.04208 -0.00059 -0.00139 -0.04444 -0.04584 -1.08792 D52 -2.09674 -0.00067 -0.00152 -0.03643 -0.03795 -2.13469 D53 1.06236 -0.00088 -0.00137 -0.04703 -0.04840 1.01396 D54 1.00087 0.00097 -0.00010 0.01044 0.01034 1.01120 D55 3.09674 0.00099 -0.00000 0.00980 0.00979 3.10653 D56 -1.09518 0.00097 0.00021 0.00757 0.00779 -1.08739 D57 -1.12897 -0.00101 -0.00077 -0.00260 -0.00337 -1.13234 D58 0.96690 -0.00099 -0.00068 -0.00324 -0.00392 0.96299 D59 3.05817 -0.00101 -0.00046 -0.00546 -0.00592 3.05225 D60 3.08542 0.00002 -0.00052 0.00442 0.00390 3.08932 D61 -1.10189 0.00004 -0.00042 0.00377 0.00335 -1.09854 D62 0.98938 0.00001 -0.00020 0.00155 0.00135 0.99073 D63 2.37694 -0.00002 -0.00144 0.00712 0.00568 2.38261 D64 -0.77960 -0.00042 -0.00213 -0.00743 -0.00957 -0.78917 D65 -1.76243 0.00031 -0.00115 0.01617 0.01503 -1.74740 D66 1.36422 -0.00009 -0.00184 0.00162 -0.00022 1.36401 D67 0.31455 -0.00006 -0.00132 0.00963 0.00831 0.32287 D68 -2.84198 -0.00047 -0.00201 -0.00492 -0.00693 -2.84891 D69 -0.01319 0.00006 0.00004 0.00215 0.00218 -0.01101 D70 -3.13896 0.00006 0.00019 0.00103 0.00123 -3.13773 D71 3.10231 -0.00001 -0.00022 0.00125 0.00102 3.10333 D72 -0.02345 -0.00002 -0.00007 0.00013 0.00007 -0.02339 D73 2.85830 -0.00000 -0.00008 0.00059 0.00051 2.85881 D74 -0.28524 -0.00000 -0.00019 0.00149 0.00130 -0.28393 D75 -0.29991 -0.00001 -0.00024 0.00174 0.00150 -0.29842 D76 2.83974 -0.00001 -0.00036 0.00265 0.00229 2.84203 D77 3.12758 0.00002 -0.00015 0.00210 0.00194 3.12953 D78 -0.03372 0.00002 -0.00035 0.00372 0.00337 -0.03034 D79 -0.01209 0.00003 -0.00004 0.00120 0.00116 -0.01093 D80 3.10980 0.00002 -0.00024 0.00282 0.00259 3.11238 D81 -3.13095 -0.00002 0.00017 -0.00216 -0.00199 -3.13294 D82 0.00271 -0.00004 0.00024 -0.00326 -0.00302 -0.00031 D83 0.00875 -0.00002 0.00006 -0.00128 -0.00122 0.00754 D84 -3.14077 -0.00004 0.00013 -0.00238 -0.00225 3.14016 D85 0.00683 -0.00001 -0.00003 0.00007 0.00004 0.00687 D86 3.13871 -0.00001 -0.00008 0.00032 0.00023 3.13894 D87 -3.11531 -0.00000 0.00017 -0.00155 -0.00139 -3.11669 D88 0.01658 -0.00001 0.00011 -0.00131 -0.00120 0.01538 D89 3.14048 -0.00003 0.00007 -0.00154 -0.00147 3.13901 D90 0.00191 -0.00002 0.00008 -0.00129 -0.00121 0.00070 D91 0.00856 -0.00002 0.00012 -0.00176 -0.00164 0.00692 D92 -3.13001 -0.00001 0.00013 -0.00151 -0.00138 -3.13139 D93 3.13942 0.00003 -0.00005 0.00146 0.00141 3.14083 D94 0.00153 0.00003 -0.00014 0.00205 0.00191 0.00344 D95 -0.00520 0.00002 -0.00006 0.00121 0.00115 -0.00404 D96 3.14010 0.00001 -0.00014 0.00180 0.00165 -3.14143 D97 -0.00021 -0.00000 -0.00001 0.00008 0.00007 -0.00015 D98 -3.13382 0.00001 -0.00008 0.00117 0.00109 -3.13273 D99 3.13766 0.00001 0.00007 -0.00050 -0.00043 3.13723 D100 0.00405 0.00002 0.00001 0.00059 0.00059 0.00464 D101 -3.12663 -0.00003 0.00013 -0.00357 -0.00345 -3.13008 D102 0.01381 -0.00011 -0.00026 -0.00261 -0.00287 0.01094 D103 -0.00157 0.00016 -0.00001 0.00643 0.00642 0.00485 D104 3.13887 0.00009 -0.00039 0.00739 0.00700 -3.13732 D105 -0.01134 -0.00019 -0.00022 -0.00189 -0.00211 -0.01345 D106 3.12550 0.00007 -0.00012 0.00484 0.00471 3.13022 D107 -3.13598 -0.00039 -0.00008 -0.01216 -0.01224 3.13497 D108 0.00086 -0.00013 0.00002 -0.00543 -0.00541 -0.00455 D109 -3.14111 -0.00007 0.00005 -0.00287 -0.00282 3.13926 D110 0.00118 -0.00009 -0.00000 -0.00320 -0.00320 -0.00202 D111 0.00165 0.00001 0.00044 -0.00384 -0.00340 -0.00175 D112 -3.13924 -0.00001 0.00039 -0.00417 -0.00379 3.14016 D113 -3.14088 -0.00006 -0.00005 -0.00180 -0.00185 3.14046 D114 -0.00026 0.00002 -0.00009 0.00131 0.00122 0.00096 D115 0.00001 -0.00004 0.00001 -0.00147 -0.00146 -0.00145 D116 3.14063 0.00004 -0.00004 0.00164 0.00160 -3.14095 D117 -0.00074 0.00008 0.00000 0.00258 0.00259 0.00185 D118 3.14158 0.00012 0.00003 0.00394 0.00397 -3.13763 D119 -3.14135 -0.00000 0.00005 -0.00057 -0.00051 3.14133 D120 0.00098 0.00005 0.00008 0.00079 0.00087 0.00184 D121 3.13722 0.00026 0.00008 0.00753 0.00762 -3.13835 D122 0.00030 0.00001 -0.00002 0.00092 0.00091 0.00121 D123 -0.00508 0.00022 0.00005 0.00621 0.00626 0.00118 D124 3.14118 -0.00004 -0.00005 -0.00040 -0.00045 3.14073 Item Value Threshold Converged? Maximum Force 0.002301 0.000002 NO RMS Force 0.000491 0.000001 NO Maximum Displacement 0.233831 0.000006 NO RMS Displacement 0.049336 0.000004 NO Predicted change in Energy=-1.876042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971348 7.931585 6.658637 2 9 0 -2.034346 10.770591 2.823871 3 9 0 2.356497 9.476821 -0.083681 4 8 0 1.098836 8.392398 4.417715 5 7 0 1.149891 11.159113 5.100538 6 7 0 2.165817 10.870788 5.943389 7 7 0 2.739501 12.572656 4.571082 8 7 0 -0.482615 7.373596 6.486628 9 7 0 3.740627 4.280665 12.041212 10 6 0 3.092699 11.742967 5.587069 11 6 0 1.510494 12.171541 4.291012 12 6 0 -0.075696 10.391176 5.125954 13 6 0 -0.039880 9.172238 4.161230 14 6 0 -1.339594 8.319476 4.358074 15 6 0 -1.356255 7.096908 3.431122 16 6 0 -1.466538 7.871134 5.789225 17 6 0 -2.195693 7.251385 8.028144 18 6 0 -0.869103 7.024140 7.763434 19 6 0 2.964364 4.750498 11.313282 20 6 0 0.115927 6.447475 8.689048 21 6 0 -0.130496 6.391093 10.069692 22 6 0 0.797350 5.832966 10.933424 23 6 0 2.002801 5.324308 10.425956 24 6 0 2.265174 5.382674 9.049760 25 6 0 1.327258 5.939932 8.194961 26 6 0 0.061637 9.659666 2.719530 27 6 0 1.177138 9.340662 1.942737 28 6 0 1.268307 9.799106 0.637117 29 6 0 0.280237 10.575773 0.051125 30 6 0 -0.839067 10.898079 0.811792 31 6 0 -0.927732 10.439281 2.116430 32 1 0 4.053218 11.785699 6.083459 33 1 0 0.854028 12.582665 3.537082 34 1 0 0.932850 7.936268 5.265875 35 1 0 -2.198366 8.954086 4.123271 36 1 0 -2.753212 7.038335 8.929077 37 1 0 -1.047726 6.801459 10.478911 38 1 0 0.598831 5.796235 11.999139 39 1 0 3.197076 4.989238 8.657748 40 1 0 1.524964 5.978378 7.129654 41 1 0 1.968109 8.734890 2.366729 42 1 0 0.385396 10.915981 -0.973000 43 1 0 -1.644882 11.499144 0.405214 44 1 0 -0.910575 11.049053 4.881544 45 1 0 -0.199245 10.041722 6.151993 46 1 0 -0.477317 6.473529 3.610843 47 1 0 -2.252594 6.497735 3.609409 48 1 0 -1.356106 7.407908 2.383502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862443 0.000000 3 F 8.731124 5.422841 0.000000 4 O 4.669099 4.244169 4.797942 0.000000 5 N 5.461614 3.933641 5.582305 2.850187 0.000000 6 N 5.961624 5.232859 6.189110 3.099765 1.351161 7 N 7.649262 5.393496 5.603366 4.493312 2.192096 8 N 2.556312 5.230988 7.460098 2.796309 4.349306 9 N 9.346226 12.666050 13.263818 9.055557 10.109299 10 C 7.242069 5.904860 6.151001 4.070527 2.086169 11 C 6.608312 4.084246 5.207224 3.803609 1.345502 12 C 4.096767 3.046285 5.821676 2.424097 1.446526 13 C 4.045957 2.884642 4.884123 1.403784 2.499105 14 C 2.847046 2.973958 5.893193 2.440249 3.848679 15 C 3.704330 3.784773 5.639358 2.946037 5.056602 16 C 1.738961 4.185999 7.189218 2.955318 4.258028 17 C 1.714603 6.284529 9.564345 5.019067 5.918965 18 C 2.542336 6.308168 8.831611 4.115672 5.316518 19 C 8.186435 11.545507 12.353072 8.018259 9.108285 20 C 3.982012 7.596927 9.547662 4.795114 6.012156 21 C 4.698815 8.677937 10.899442 6.120566 7.004706 22 C 6.072980 9.907749 11.708340 7.006857 7.906624 23 C 6.762599 10.185885 11.305792 6.806562 7.945596 24 C 6.295680 9.288553 10.009502 5.645762 7.085723 25 C 4.980461 7.967701 9.061171 4.509363 6.070154 26 C 5.263253 2.374487 3.627369 2.359149 3.016925 27 C 6.437014 3.624186 2.348573 2.651575 3.644065 28 C 7.597434 4.078381 1.344461 4.037384 4.667522 29 C 7.824560 3.617094 2.353025 4.950186 5.156855 30 C 6.894367 2.343801 3.610191 4.799644 4.734705 31 C 5.576428 1.354560 4.068535 3.686817 3.706693 32 H 8.033029 6.979527 6.800250 4.797662 3.128586 33 H 6.783078 3.483531 5.001361 4.288798 2.135048 34 H 4.145187 4.775042 5.746113 0.977231 3.234374 35 H 2.840966 2.239427 6.222417 3.357638 4.126503 36 H 2.449566 7.191665 10.643549 6.084747 6.846367 37 H 4.424025 8.679117 11.415544 6.623965 7.262615 38 H 6.769554 10.763985 12.752672 8.029200 8.755274 39 H 7.120626 9.737862 9.861924 5.827692 7.410268 40 H 4.924804 7.360282 8.059947 3.655638 5.576559 41 H 6.592724 4.513614 2.589559 2.253770 3.744336 42 H 8.855293 4.504721 2.597558 5.994770 6.126289 43 H 7.320675 2.555850 4.509971 5.768884 5.474709 44 H 4.138049 2.361022 6.148100 3.363136 2.074992 45 H 3.520500 3.869786 6.762733 2.722684 2.043108 46 H 4.199425 4.637716 5.540738 2.611008 5.178967 47 H 3.445334 4.349942 6.614951 3.933852 5.960606 48 H 4.600003 3.458550 4.914348 3.336763 5.266294 6 7 8 9 10 6 N 0.000000 7 N 2.260242 0.000000 8 N 4.420368 6.409490 0.000000 9 N 9.115546 11.205454 7.632522 0.000000 10 C 1.321655 1.358441 5.716947 9.887453 0.000000 11 C 2.202671 1.322796 5.640345 11.282952 2.089691 12 C 2.433641 3.604452 3.335087 9.986163 3.475442 13 C 3.305489 4.410870 2.972979 10.015679 4.295895 14 C 4.616310 5.896942 2.481903 10.057398 5.733754 15 C 5.740962 6.932427 3.189971 10.394377 6.784332 16 C 4.713353 6.424869 1.304615 8.893445 5.984865 17 C 6.038961 8.038864 2.307779 7.756919 7.355287 18 C 5.226854 7.348412 1.379031 6.861169 6.534506 19 C 8.181159 10.329277 6.485283 1.163275 9.038839 20 C 5.595211 7.833174 2.463048 5.391709 6.820973 21 C 6.509001 8.756901 3.731977 4.829740 7.689308 22 C 7.221689 9.469676 4.877074 3.507095 8.293386 23 C 7.133261 9.346701 5.088731 2.591965 8.111836 24 C 6.307044 8.484066 4.252501 3.512858 7.288920 25 C 5.485079 7.688950 2.872183 4.834373 6.602507 26 C 4.035797 4.368605 4.439972 11.373758 4.663717 27 C 4.395906 4.449153 5.222171 11.582497 4.766717 28 C 5.487308 5.033197 6.570053 12.908096 5.622190 29 C 6.193644 5.519559 7.228525 13.977298 6.318145 30 C 5.946710 5.453679 6.689753 13.815340 6.243067 31 C 4.939824 4.901551 5.356788 12.578689 5.468894 32 H 2.102133 2.152310 6.340582 9.587391 1.082047 33 H 3.231351 2.150411 6.133583 12.230122 3.149474 34 H 3.254327 5.024223 1.952019 8.194647 4.388516 35 H 5.102222 6.138168 3.320724 10.945606 6.157591 36 H 6.913673 8.932565 3.351652 7.711036 8.214454 37 H 6.888922 9.085826 4.072470 5.632363 8.092697 38 H 8.054727 10.279999 5.834841 3.488497 9.093824 39 H 6.559258 8.626612 4.892755 3.499335 7.419759 40 H 5.074799 7.176760 2.527941 5.649318 6.169914 41 H 4.170569 4.492512 4.983245 10.797108 4.547946 42 H 7.142015 6.246857 8.303492 14.988485 7.144781 43 H 6.751862 6.142450 7.440067 14.714162 7.025364 44 H 3.259368 3.967469 4.033414 10.895210 4.123771 45 H 2.514833 4.188213 2.703919 9.132101 3.748369 46 H 5.635851 6.961992 3.013352 9.678369 6.664643 47 H 6.640287 7.921521 3.489749 10.579670 7.745693 48 H 6.088372 6.945079 4.195213 11.359036 6.989095 11 12 13 14 15 11 C 0.000000 12 C 2.526426 0.000000 13 C 3.378805 1.554923 0.000000 14 C 4.792276 2.545392 1.566910 0.000000 15 C 5.891482 3.919756 2.563766 1.534337 0.000000 16 C 5.440668 2.953808 2.525588 1.505098 2.484399 17 C 7.204853 4.772356 4.825995 3.917031 4.675588 18 C 6.649507 4.350026 4.275256 3.673654 4.360222 19 C 10.319781 8.907426 8.929116 8.923933 9.289878 20 C 7.352038 5.318377 5.286751 4.937637 5.498624 21 C 8.336641 6.359577 6.530919 6.148428 6.787583 22 C 9.209112 7.434124 7.596993 7.347414 7.906965 23 C 9.206764 7.621242 7.630590 7.547306 7.959464 24 C 8.324899 6.779456 6.600893 6.605382 6.900901 25 C 7.355769 5.585755 5.346761 5.243666 5.588738 26 C 3.298221 2.518898 1.525251 2.538579 3.014052 27 C 3.693156 3.578554 2.535983 3.634641 3.696999 28 C 4.363261 4.722981 3.810996 4.778700 4.690060 29 C 4.694321 5.090644 4.354922 5.124894 5.119081 30 C 4.387153 4.410406 3.851748 4.413143 4.645134 31 C 3.697902 3.128181 2.564154 3.112583 3.617113 32 H 3.134834 4.462000 5.222891 6.638831 7.634268 33 H 1.080917 2.862084 3.580453 4.864235 5.915244 34 H 4.384241 2.657691 1.921995 2.476884 3.051368 35 H 4.912820 2.752513 2.169814 1.093321 2.153446 36 H 8.126539 5.733618 5.886262 4.953151 5.672955 37 H 8.583261 6.518056 6.822715 6.313019 7.060722 38 H 10.044445 8.295127 8.557930 8.277083 8.883975 39 H 8.573122 7.236404 6.942193 7.082306 7.245186 40 H 6.812735 5.103892 4.632603 4.622562 4.819924 41 H 3.965205 3.812316 2.728283 3.883159 3.855816 42 H 5.527395 6.138832 5.438917 6.175579 6.083992 43 H 5.050539 5.096599 4.700870 5.082183 5.349682 44 H 2.733182 1.090670 2.190752 2.812235 4.233415 45 H 3.304934 1.090935 2.178196 2.735813 4.172978 46 H 6.073004 4.219576 2.788783 2.170115 1.092444 47 H 6.842331 4.711441 3.514766 2.170900 1.092803 48 H 5.877771 4.249751 2.829423 2.174894 1.092808 16 17 18 19 20 16 C 0.000000 17 C 2.434853 0.000000 18 C 2.229760 1.371697 0.000000 19 C 7.738634 6.608537 5.697924 0.000000 20 C 3.597217 2.535084 1.469553 4.228467 0.000000 21 C 4.722068 3.028707 2.503021 3.717018 1.403596 22 C 5.978469 4.405777 3.774227 2.451934 2.424702 23 C 6.326287 5.204852 4.269225 1.428709 2.799759 24 C 5.545196 4.943189 3.764669 2.451947 2.425526 25 C 4.162019 3.762834 2.487111 3.717364 1.403227 26 C 3.867454 6.251139 5.766563 10.313987 6.779105 27 C 4.893262 7.264519 6.590440 10.586354 7.416833 28 C 6.143344 8.550874 7.940614 11.930865 8.797443 29 C 6.579672 8.989695 8.568243 12.960499 9.575153 30 C 5.859262 8.198447 7.958243 12.749122 9.097859 31 C 4.513881 6.835113 6.599643 11.493161 7.760351 32 H 6.773338 7.961827 7.051525 8.833499 7.126569 33 H 5.714517 7.608744 7.192249 11.236799 8.045378 34 H 2.456665 4.229300 3.211980 7.130730 3.821254 35 H 2.117489 4.259957 4.329252 9.798989 5.699594 36 H 3.493959 1.080693 2.215579 6.603735 2.939165 37 H 4.828329 2.743450 2.730440 4.582520 2.164024 38 H 6.865419 5.069085 4.647986 2.675765 3.407934 39 H 6.187329 5.881808 4.634051 2.676380 3.408946 40 H 3.785281 4.033747 2.688280 4.591547 2.153403 41 H 4.925074 7.182594 6.332524 9.844222 6.973848 42 H 7.643850 10.055439 9.646008 13.986313 10.648724 43 H 6.494755 8.743906 8.647017 13.629941 9.861121 44 H 3.351440 5.096557 4.950448 9.800724 6.060141 45 H 2.539505 3.910464 3.485865 8.040173 4.410736 46 H 2.770778 4.803168 4.207218 8.610550 5.112806 47 H 2.693642 4.482906 4.409884 9.466740 5.604922 48 H 3.438855 5.708887 5.415545 10.269823 6.545932 21 22 23 24 25 21 C 0.000000 22 C 1.385076 0.000000 23 C 2.411619 1.403342 0.000000 24 C 2.792204 2.430115 1.402199 0.000000 25 C 2.417273 2.791312 2.410953 1.385967 0.000000 26 C 8.046451 9.091368 9.052759 7.951104 6.739330 27 C 8.743985 9.658189 9.422198 8.207269 7.118834 28 C 10.126435 11.043822 10.788173 9.553595 8.486324 29 C 10.865171 11.882174 11.755094 10.577508 9.429175 30 C 10.321032 11.435937 11.470627 10.388461 9.153543 31 C 8.959788 10.096209 10.188189 9.156145 7.891620 32 H 7.905396 8.340136 8.050532 7.279751 6.786920 33 H 9.054273 10.013368 10.072736 9.177191 8.126850 34 H 5.157028 6.046764 5.881630 4.755388 3.566575 35 H 6.797423 8.068078 8.399341 7.546421 6.172018 36 H 2.932332 4.251683 5.272400 5.285828 4.289015 37 H 1.084975 2.132807 3.389763 3.876948 3.405761 38 H 2.146750 1.084669 2.160729 3.412707 3.875955 39 H 3.877050 3.413102 2.159890 1.084854 2.148072 40 H 3.399221 3.875465 3.394370 2.142331 1.084179 41 H 8.320647 9.120312 8.751252 7.482547 6.495442 42 H 11.944949 12.952593 12.799179 11.602015 10.473761 43 H 11.035746 12.203002 12.322721 11.288397 10.020908 44 H 7.015839 8.170056 8.485338 7.717982 6.487661 45 H 5.355389 6.447396 6.735708 6.014744 4.829971 46 H 6.468680 7.460247 7.342851 6.188138 4.955336 47 H 6.800731 7.961487 8.121000 7.158982 5.844123 48 H 7.849431 8.956505 8.961290 7.852022 6.567226 26 27 28 29 30 26 C 0.000000 27 C 1.396250 0.000000 28 C 2.410796 1.386768 0.000000 29 C 2.829739 2.430664 1.386679 0.000000 30 C 2.446302 2.787412 2.383123 1.391164 0.000000 31 C 1.396560 2.380675 2.724110 2.396519 1.385798 32 H 5.636378 5.603179 6.431557 7.217227 7.246571 33 H 3.136909 3.627247 4.040993 4.063096 3.623756 34 H 3.195776 3.615971 5.000809 5.881029 5.634790 35 H 2.752444 4.037103 4.988501 5.035445 4.073413 36 H 7.304329 8.340102 9.620346 10.026630 9.189770 37 H 8.343143 9.179533 10.545653 11.169049 10.501381 38 H 10.066073 10.678418 12.065103 12.872471 12.379543 39 H 8.179628 8.252661 9.549110 10.667300 10.619034 40 H 5.928102 6.191126 7.537696 8.531761 8.349100 41 H 2.148096 1.082758 2.147985 3.405846 3.870072 42 H 3.913811 3.407346 2.149283 1.084265 2.164512 43 H 3.413494 3.871281 3.380913 2.164272 1.084399 44 H 2.747708 3.989202 4.932043 4.997497 4.073179 45 H 3.463500 4.483721 5.711955 6.142939 5.446142 46 H 3.352072 3.706785 4.790586 5.483966 5.248065 47 H 4.018129 4.756374 5.668361 5.975534 5.402568 48 H 2.682038 3.216697 3.956669 4.260630 3.862498 31 32 33 34 35 31 C 0.000000 32 H 6.508458 0.000000 33 H 3.128421 4.165815 0.000000 34 H 4.432363 5.022276 4.958220 0.000000 35 H 2.801379 7.137414 4.777794 3.485113 0.000000 36 H 7.830132 8.772827 8.533779 5.273745 5.203242 37 H 9.120265 8.377486 9.231901 5.690889 6.808226 38 H 11.025253 9.099546 10.850215 7.073058 8.934519 39 H 9.460754 7.317911 9.453636 5.031551 8.086551 40 H 7.144773 6.419623 7.548068 2.767237 5.635278 41 H 3.369495 5.241106 4.173282 3.180346 4.526920 42 H 3.390593 8.000183 4.830972 6.935557 6.041261 43 H 2.136790 8.049405 4.150562 6.554754 4.539560 44 H 2.831602 5.160086 2.696918 3.638043 2.573377 45 H 4.120014 4.596694 3.795199 2.549468 3.048795 46 H 4.261847 7.406668 6.252957 2.620555 3.062312 47 H 4.418148 8.593413 6.832474 3.867856 2.510110 48 H 3.073118 7.881340 5.744001 3.718408 2.475250 36 37 38 39 40 36 H 0.000000 37 H 2.316631 0.000000 38 H 4.712142 2.456159 0.000000 39 H 6.299075 4.961766 4.308946 0.000000 40 H 4.760695 4.302757 4.960119 2.471726 0.000000 41 H 8.260362 8.867971 10.163362 7.424095 5.520886 42 H 11.087746 12.252729 13.947535 11.652602 9.556753 43 H 9.684185 11.131226 13.113981 11.572715 9.259852 44 H 5.988630 7.027900 8.973882 8.237346 6.057853 45 H 4.822372 5.471878 7.269814 6.583419 4.521005 46 H 5.812256 6.899512 8.484122 6.416817 4.078766 47 H 5.370450 6.980975 8.888774 7.580251 5.189586 48 H 6.703211 8.123948 9.943830 8.120813 5.733244 41 42 43 44 45 41 H 0.000000 42 H 4.291378 0.000000 43 H 4.954023 2.522217 0.000000 44 H 4.468385 5.997744 4.558434 0.000000 45 H 4.553401 7.202198 6.102410 1.770521 0.000000 46 H 3.555515 6.441372 6.074213 4.768418 4.389394 47 H 4.935935 6.890454 5.970784 4.912620 4.820874 48 H 3.579326 5.158053 4.553594 4.438091 4.740974 46 47 48 46 H 0.000000 47 H 1.775443 0.000000 48 H 1.775303 1.770580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2317439 0.0724064 0.0651635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.5419586985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.020307 0.004197 -0.005895 Rot= 1.000000 -0.000085 0.000485 -0.000373 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3111. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1110 585. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3111. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1283 221. Error on total polarization charges = 0.00891 SCF Done: E(RAPF) = -1794.20591704 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000061905 0.000526793 -0.000193144 2 9 0.000029469 0.000998318 0.000158355 3 9 -0.000462229 0.000098985 0.000230339 4 8 -0.000747414 -0.000619671 0.001154961 5 7 0.000982492 -0.000304736 0.001000341 6 7 -0.000326272 -0.001266338 0.000804149 7 7 -0.000468727 0.000484169 -0.000655599 8 7 0.000074731 0.000016190 -0.000740106 9 7 -0.000155478 0.000302906 -0.000515601 10 6 -0.002180931 0.000150458 -0.001158717 11 6 0.001354255 0.000663418 0.000413815 12 6 0.001129051 0.000038401 -0.000382299 13 6 -0.000832246 -0.000078021 0.000017344 14 6 0.000199363 0.000046581 0.000523318 15 6 0.000114085 0.000004898 0.000164262 16 6 -0.000162220 -0.000658648 0.000072780 17 6 -0.000027236 -0.000122673 -0.000202462 18 6 0.000554798 -0.000135081 -0.000155169 19 6 0.000240466 -0.000571882 0.001049191 20 6 0.000322491 -0.000066134 0.000022462 21 6 0.000302928 -0.000194301 -0.000620859 22 6 0.000419330 -0.000115846 -0.000510105 23 6 0.000104941 0.000115336 -0.000188317 24 6 -0.000553687 0.000155876 0.000500553 25 6 -0.000601715 0.000219874 0.000182685 26 6 -0.000267610 -0.000843668 -0.000388141 27 6 0.000016725 0.000128865 0.000297694 28 6 0.000315830 0.000053925 -0.000143890 29 6 0.000235493 -0.000152095 -0.000098187 30 6 0.000008300 -0.000060610 0.000167027 31 6 0.000043717 -0.000000652 -0.000129438 32 1 -0.000220565 -0.000047211 -0.000115954 33 1 0.000188848 0.000127187 -0.000243963 34 1 0.000390245 0.000857805 -0.000033868 35 1 0.000205364 -0.000136016 0.000137625 36 1 0.000066712 -0.000011337 -0.000110445 37 1 -0.000091226 0.000109254 -0.000074659 38 1 0.000233371 -0.000089459 0.000017070 39 1 -0.000009617 0.000015359 0.000211971 40 1 -0.000137126 0.000113628 -0.000001607 41 1 0.000015946 0.000004556 0.000057003 42 1 0.000055144 -0.000026376 0.000075583 43 1 -0.000060123 -0.000000199 0.000047300 44 1 -0.000369347 0.000385757 -0.000549895 45 1 0.000181854 -0.000007016 0.000038539 46 1 -0.000082304 -0.000003378 -0.000149005 47 1 -0.000125603 -0.000145975 -0.000004205 48 1 0.000157633 0.000038784 0.000021267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180931 RMS 0.000449166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001868210 RMS 0.000425538 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 4.42D-05 DEPred=-1.88D-04 R=-2.36D-01 Trust test=-2.36D-01 RLast= 1.56D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00206 0.00287 0.00314 0.00604 0.00777 Eigenvalues --- 0.01059 0.01167 0.01252 0.01443 0.01533 Eigenvalues --- 0.01690 0.01702 0.01705 0.01791 0.01804 Eigenvalues --- 0.01999 0.02062 0.02069 0.02131 0.02138 Eigenvalues --- 0.02169 0.02173 0.02173 0.02175 0.02200 Eigenvalues --- 0.02204 0.02210 0.02227 0.02233 0.02244 Eigenvalues --- 0.02255 0.02260 0.02260 0.02343 0.02455 Eigenvalues --- 0.02500 0.02534 0.02559 0.04177 0.04453 Eigenvalues --- 0.04796 0.05380 0.05425 0.05550 0.05613 Eigenvalues --- 0.05835 0.06558 0.07206 0.09566 0.12608 Eigenvalues --- 0.14925 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16058 0.16505 Eigenvalues --- 0.17410 0.17676 0.19487 0.21946 0.22093 Eigenvalues --- 0.22303 0.22669 0.23307 0.23515 0.23683 Eigenvalues --- 0.23727 0.24373 0.24625 0.24856 0.24992 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25890 0.27168 0.28084 0.29022 0.29184 Eigenvalues --- 0.30345 0.31398 0.33289 0.33908 0.34418 Eigenvalues --- 0.34488 0.34525 0.34569 0.34714 0.34902 Eigenvalues --- 0.35329 0.35415 0.35420 0.35450 0.35485 Eigenvalues --- 0.35499 0.35666 0.35795 0.35837 0.35919 Eigenvalues --- 0.36042 0.38508 0.41011 0.41593 0.42354 Eigenvalues --- 0.42844 0.43017 0.44414 0.45368 0.45869 Eigenvalues --- 0.46624 0.46639 0.46850 0.46887 0.47451 Eigenvalues --- 0.47698 0.48019 0.48208 0.49008 0.51614 Eigenvalues --- 0.52064 0.53602 0.54170 0.56199 0.59288 Eigenvalues --- 0.62400 0.63968 1.26088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.91358021D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37706 0.33906 0.28388 Iteration 1 RMS(Cart)= 0.09269036 RMS(Int)= 0.00079293 Iteration 2 RMS(Cart)= 0.00242169 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28616 -0.00039 0.00189 -0.00448 -0.00259 3.28357 R2 3.24013 0.00031 0.00116 -0.00176 -0.00060 3.23953 R3 2.55975 0.00030 0.00168 -0.00303 -0.00135 2.55840 R4 2.54066 -0.00052 -0.00356 0.00661 0.00305 2.54372 R5 2.65277 -0.00022 -0.00326 0.00619 0.00294 2.65571 R6 1.84670 -0.00050 -0.00290 0.00569 0.00280 1.84950 R7 2.55332 -0.00116 -0.00072 0.00028 -0.00044 2.55288 R8 2.54263 0.00088 0.00258 -0.00418 -0.00159 2.54104 R9 2.73354 -0.00067 -0.00367 0.00651 0.00284 2.73638 R10 2.49757 -0.00006 -0.00029 0.00050 0.00021 2.49777 R11 2.56708 -0.00011 -0.00041 0.00065 0.00024 2.56732 R12 2.49972 -0.00181 -0.00337 0.00506 0.00169 2.50141 R13 2.46536 -0.00037 -0.00132 0.00251 0.00119 2.46656 R14 2.60599 -0.00045 -0.00076 0.00116 0.00039 2.60638 R15 2.19827 -0.00055 -0.00062 0.00102 0.00039 2.19867 R16 2.04477 -0.00025 -0.00040 0.00039 -0.00001 2.04476 R17 2.04264 0.00010 0.00036 -0.00061 -0.00025 2.04238 R18 2.93838 -0.00036 -0.00029 0.00020 -0.00008 2.93829 R19 2.06107 0.00064 0.00111 -0.00141 -0.00030 2.06077 R20 2.06157 0.00002 0.00078 -0.00155 -0.00077 2.06079 R21 2.96103 -0.00057 -0.00087 0.00174 0.00087 2.96190 R22 2.88231 -0.00020 0.00012 -0.00098 -0.00086 2.88145 R23 2.89948 0.00006 -0.00011 0.00033 0.00022 2.89970 R24 2.84422 -0.00112 -0.00161 0.00235 0.00074 2.84497 R25 2.06608 -0.00027 0.00057 -0.00131 -0.00074 2.06534 R26 2.06442 -0.00009 -0.00025 0.00036 0.00010 2.06452 R27 2.06510 0.00018 0.00039 -0.00048 -0.00009 2.06501 R28 2.06511 -0.00001 -0.00001 -0.00002 -0.00003 2.06508 R29 2.59213 0.00032 0.00016 -0.00019 -0.00003 2.59210 R30 2.04221 -0.00012 -0.00024 0.00028 0.00004 2.04226 R31 2.77705 0.00010 -0.00003 0.00026 0.00022 2.77728 R32 2.69987 0.00050 0.00107 -0.00151 -0.00044 2.69943 R33 2.65241 -0.00054 -0.00115 0.00167 0.00052 2.65293 R34 2.65171 -0.00082 -0.00133 0.00176 0.00043 2.65214 R35 2.61741 0.00028 -0.00003 0.00035 0.00032 2.61774 R36 2.05031 0.00009 0.00043 -0.00074 -0.00030 2.05000 R37 2.65193 -0.00071 -0.00095 0.00108 0.00013 2.65206 R38 2.04973 -0.00002 0.00016 -0.00036 -0.00020 2.04953 R39 2.64977 -0.00046 -0.00086 0.00116 0.00031 2.65008 R40 2.61910 0.00034 0.00008 0.00022 0.00029 2.61939 R41 2.05008 -0.00009 0.00006 -0.00025 -0.00019 2.04988 R42 2.04880 -0.00002 0.00007 -0.00017 -0.00010 2.04870 R43 2.63853 -0.00027 -0.00043 0.00047 0.00004 2.63857 R44 2.63912 0.00038 -0.00007 0.00044 0.00038 2.63949 R45 2.62061 -0.00018 0.00033 -0.00086 -0.00053 2.62008 R46 2.04612 0.00003 -0.00002 0.00011 0.00009 2.04621 R47 2.62044 -0.00027 0.00021 -0.00067 -0.00046 2.61999 R48 2.62892 0.00015 -0.00002 0.00024 0.00022 2.62914 R49 2.04896 -0.00007 -0.00006 0.00001 -0.00005 2.04891 R50 2.61878 -0.00011 -0.00035 0.00061 0.00026 2.61904 R51 2.04922 0.00003 0.00012 -0.00020 -0.00008 2.04914 A1 1.56487 -0.00064 -0.00129 0.00179 0.00051 1.56538 A2 1.85469 -0.00005 0.00463 -0.00896 -0.00433 1.85035 A3 1.91173 0.00077 0.00013 0.00156 0.00169 1.91342 A4 2.10924 -0.00041 -0.00333 0.00547 0.00214 2.11138 A5 2.26154 -0.00036 0.00310 -0.00680 -0.00369 2.25785 A6 1.79088 -0.00167 -0.00174 -0.00039 -0.00213 1.78874 A7 1.78720 -0.00102 -0.00059 -0.00164 -0.00223 1.78497 A8 1.96082 -0.00013 0.00016 0.00000 0.00016 1.96099 A9 2.00683 0.00172 0.00196 0.00040 0.00236 2.00919 A10 2.12342 -0.00089 -0.00079 -0.00067 -0.00146 2.12196 A11 2.15290 -0.00083 -0.00116 0.00025 -0.00090 2.15200 A12 1.92814 0.00021 0.00024 0.00007 0.00031 1.92845 A13 2.14489 0.00018 0.00030 0.00019 0.00049 2.14538 A14 2.21006 -0.00039 -0.00049 -0.00036 -0.00086 2.20921 A15 1.96682 0.00072 0.00031 0.00117 0.00148 1.96830 A16 1.90117 -0.00025 0.00268 -0.00617 -0.00350 1.89767 A17 1.85723 -0.00027 -0.00188 0.00271 0.00083 1.85806 A18 1.92991 -0.00038 -0.00281 0.00470 0.00190 1.93182 A19 1.91243 -0.00010 0.00058 -0.00136 -0.00078 1.91165 A20 1.89366 0.00027 0.00123 -0.00127 -0.00004 1.89362 A21 1.91858 -0.00008 0.00182 -0.00466 -0.00283 1.91575 A22 1.92577 -0.00079 -0.00284 0.00553 0.00269 1.92846 A23 1.87155 0.00044 -0.00053 0.00039 -0.00014 1.87141 A24 1.90666 0.00084 0.00122 0.00031 0.00153 1.90819 A25 1.91501 -0.00080 -0.00125 0.00133 0.00009 1.91510 A26 1.92610 0.00036 0.00154 -0.00294 -0.00140 1.92469 A27 1.94632 0.00037 -0.00153 0.00236 0.00084 1.94716 A28 1.93000 -0.00045 -0.00312 0.00670 0.00358 1.93358 A29 1.88457 0.00002 0.00137 -0.00272 -0.00137 1.88321 A30 1.91366 -0.00048 -0.00082 -0.00098 -0.00180 1.91187 A31 1.90099 -0.00012 0.00220 -0.00471 -0.00251 1.89848 A32 1.88690 0.00069 0.00213 -0.00095 0.00118 1.88808 A33 1.92469 0.00017 -0.00202 0.00425 0.00224 1.92693 A34 1.92541 0.00010 0.00190 -0.00315 -0.00125 1.92416 A35 1.93093 -0.00013 -0.00026 -0.00003 -0.00028 1.93065 A36 1.89675 -0.00009 0.00068 -0.00135 -0.00067 1.89607 A37 1.89652 -0.00010 -0.00121 0.00176 0.00056 1.89708 A38 1.88867 0.00004 0.00092 -0.00155 -0.00063 1.88804 A39 1.98082 0.00075 0.00071 -0.00083 -0.00013 1.98070 A40 2.13889 0.00112 -0.00127 0.00386 0.00257 2.14146 A41 2.16313 -0.00187 0.00068 -0.00347 -0.00281 2.16031 A42 1.92739 0.00036 0.00042 -0.00003 0.00039 1.92779 A43 2.10680 -0.00017 0.00111 -0.00252 -0.00141 2.10539 A44 2.24868 -0.00019 -0.00155 0.00259 0.00104 2.24972 A45 1.99077 -0.00034 0.00001 -0.00100 -0.00099 1.98978 A46 2.08835 0.00019 -0.00040 0.00139 0.00099 2.08933 A47 2.20397 0.00015 0.00038 -0.00037 0.00000 2.20398 A48 2.11489 0.00015 0.00110 -0.00192 -0.00082 2.11407 A49 2.09299 0.00017 -0.00022 0.00088 0.00066 2.09365 A50 2.07530 -0.00032 -0.00088 0.00104 0.00016 2.07547 A51 2.10828 0.00022 0.00051 -0.00056 -0.00005 2.10823 A52 2.09929 -0.00024 -0.00132 0.00198 0.00066 2.09995 A53 2.07547 0.00002 0.00078 -0.00138 -0.00060 2.07488 A54 2.08976 0.00023 0.00120 -0.00189 -0.00069 2.08907 A55 2.09872 0.00014 0.00141 -0.00225 -0.00083 2.09789 A56 2.09467 -0.00037 -0.00262 0.00414 0.00152 2.09619 A57 2.09337 0.00013 0.00079 -0.00122 -0.00043 2.09294 A58 2.09478 0.00043 0.00174 -0.00264 -0.00090 2.09388 A59 2.09503 -0.00055 -0.00253 0.00386 0.00133 2.09636 A60 2.08912 0.00039 0.00193 -0.00299 -0.00106 2.08806 A61 2.09473 -0.00039 -0.00257 0.00405 0.00149 2.09621 A62 2.09933 0.00000 0.00064 -0.00106 -0.00042 2.09890 A63 2.10882 0.00004 -0.00025 0.00057 0.00032 2.10914 A64 2.08354 -0.00019 -0.00181 0.00308 0.00127 2.08481 A65 2.09079 0.00016 0.00207 -0.00366 -0.00159 2.08919 A66 2.10137 -0.00104 -0.00126 0.00052 -0.00072 2.10065 A67 2.14056 0.00094 0.00052 0.00047 0.00100 2.14157 A68 2.04123 0.00010 0.00067 -0.00096 -0.00028 2.04095 A69 2.09530 0.00007 0.00026 -0.00053 -0.00027 2.09503 A70 2.08702 -0.00007 -0.00139 0.00254 0.00116 2.08817 A71 2.10087 0.00001 0.00112 -0.00201 -0.00089 2.09998 A72 2.06999 0.00004 0.00143 -0.00273 -0.00130 2.06869 A73 2.07650 -0.00006 -0.00020 0.00031 0.00011 2.07661 A74 2.13669 0.00003 -0.00122 0.00241 0.00119 2.13789 A75 2.06235 0.00000 0.00098 -0.00194 -0.00096 2.06139 A76 2.10108 -0.00006 -0.00206 0.00391 0.00185 2.10293 A77 2.11975 0.00006 0.00108 -0.00198 -0.00089 2.11886 A78 2.08236 0.00010 -0.00014 0.00047 0.00033 2.08269 A79 2.11916 0.00002 0.00119 -0.00224 -0.00105 2.11811 A80 2.08167 -0.00012 -0.00106 0.00177 0.00072 2.08238 A81 2.08261 0.00061 0.00100 -0.00099 0.00001 2.08262 A82 2.05214 -0.00033 -0.00046 0.00046 0.00000 2.05214 A83 2.14843 -0.00029 -0.00054 0.00053 -0.00001 2.14842 A84 3.13493 0.00054 0.00452 0.00138 0.00590 3.14083 A85 3.14647 -0.00026 -0.00328 0.00284 -0.00044 3.14602 D1 0.00460 -0.00013 -0.00404 0.00704 0.00300 0.00760 D2 3.11888 -0.00026 0.00179 -0.01076 -0.00899 3.10990 D3 0.00371 0.00012 0.00282 -0.00413 -0.00132 0.00240 D4 -3.11319 0.00006 0.00325 -0.00566 -0.00241 -3.11560 D5 1.26470 -0.00006 -0.03473 0.05772 0.02299 1.28769 D6 -0.83926 -0.00055 -0.03561 0.05680 0.02119 -0.81807 D7 -2.93759 -0.00081 -0.03552 0.05694 0.02143 -2.91616 D8 0.00192 0.00006 0.00127 -0.00175 -0.00049 0.00144 D9 3.10759 0.00009 -0.00101 0.00420 0.00320 3.11079 D10 -0.00334 -0.00006 -0.00110 0.00119 0.00010 -0.00325 D11 -3.13119 -0.00008 -0.00489 0.00867 0.00378 -3.12741 D12 -3.10492 -0.00009 0.00164 -0.00580 -0.00416 -3.10908 D13 0.05042 -0.00012 -0.00216 0.00167 -0.00048 0.04994 D14 -1.57661 -0.00010 -0.00913 0.01852 0.00939 -1.56722 D15 2.55807 0.00008 -0.00769 0.01616 0.00848 2.56655 D16 0.51975 0.00003 -0.00947 0.01931 0.00984 0.52959 D17 1.52105 -0.00004 -0.01204 0.02608 0.01404 1.53509 D18 -0.62745 0.00014 -0.01060 0.02372 0.01313 -0.61432 D19 -2.66577 0.00009 -0.01237 0.02686 0.01449 -2.65129 D20 0.00006 -0.00006 -0.00108 0.00182 0.00074 0.00079 D21 3.13291 0.00001 -0.00015 0.00053 0.00038 3.13329 D22 -0.00198 0.00002 0.00046 -0.00114 -0.00068 -0.00266 D23 -3.13467 -0.00004 -0.00050 0.00018 -0.00031 -3.13498 D24 0.00311 0.00002 0.00039 -0.00007 0.00032 0.00343 D25 3.13032 0.00005 0.00437 -0.00789 -0.00351 3.12680 D26 -0.01163 0.00011 0.00408 -0.00790 -0.00382 -0.01545 D27 -3.12547 0.00018 -0.00181 0.01005 0.00822 -3.11726 D28 0.01476 -0.00003 -0.00187 0.00467 0.00280 0.01757 D29 -3.14063 -0.00004 -0.00306 0.00595 0.00289 -3.13774 D30 0.92701 0.00022 -0.01549 0.02215 0.00666 0.93367 D31 3.04246 -0.00027 -0.01707 0.02625 0.00918 3.05164 D32 -1.12709 0.00021 -0.01519 0.02365 0.00846 -1.11863 D33 3.05939 0.00013 -0.01386 0.01842 0.00457 3.06396 D34 -1.10834 -0.00036 -0.01544 0.02252 0.00708 -1.10125 D35 1.00529 0.00012 -0.01356 0.01993 0.00637 1.01166 D36 -1.13726 0.00016 -0.01371 0.01892 0.00521 -1.13206 D37 0.97819 -0.00032 -0.01529 0.02302 0.00773 0.98592 D38 3.09183 0.00015 -0.01341 0.02042 0.00701 3.09884 D39 -1.02753 -0.00044 -0.01051 -0.06013 -0.07064 -1.09817 D40 1.10663 -0.00112 -0.01478 -0.05504 -0.06982 1.03681 D41 -3.11539 -0.00052 -0.01317 -0.05401 -0.06718 3.10061 D42 -3.13862 -0.00038 -0.01178 -0.05804 -0.06981 3.07475 D43 -1.00446 -0.00106 -0.01605 -0.05295 -0.06900 -1.07346 D44 1.05671 -0.00047 -0.01444 -0.05192 -0.06636 0.99035 D45 1.03769 -0.00016 -0.01198 -0.05804 -0.07001 0.96767 D46 -3.11134 -0.00084 -0.01625 -0.05295 -0.06920 3.10265 D47 -1.05017 -0.00024 -0.01464 -0.05192 -0.06656 -1.11673 D48 -0.03657 0.00031 0.01405 0.00630 0.02035 -0.01622 D49 3.11208 0.00065 0.02119 -0.00013 0.02106 3.13314 D50 2.04662 0.00003 0.01524 0.00168 0.01692 2.06354 D51 -1.08792 0.00036 0.02238 -0.00475 0.01763 -1.07029 D52 -2.13469 0.00079 0.01693 0.00105 0.01798 -2.11671 D53 1.01396 0.00112 0.02407 -0.00538 0.01869 1.03265 D54 1.01120 -0.00031 -0.00688 0.01420 0.00731 1.01852 D55 3.10653 -0.00025 -0.00612 0.01323 0.00711 3.11364 D56 -1.08739 -0.00022 -0.00391 0.00924 0.00534 -1.08206 D57 -1.13234 0.00035 -0.00132 0.00477 0.00345 -1.12889 D58 0.96299 0.00041 -0.00056 0.00380 0.00324 0.96623 D59 3.05225 0.00045 0.00165 -0.00019 0.00147 3.05372 D60 3.08932 -0.00014 -0.00472 0.00925 0.00453 3.09385 D61 -1.09854 -0.00008 -0.00395 0.00828 0.00432 -1.09422 D62 0.99073 -0.00004 -0.00174 0.00429 0.00255 0.99328 D63 2.38261 -0.00004 -0.00990 0.00987 -0.00002 2.38259 D64 -0.78917 -0.00013 -0.00346 -0.00974 -0.01319 -0.80236 D65 -1.74740 -0.00021 -0.01447 0.01670 0.00223 -1.74517 D66 1.36401 -0.00030 -0.00803 -0.00292 -0.01095 1.35306 D67 0.32287 -0.00023 -0.01104 0.00992 -0.00112 0.32175 D68 -2.84891 -0.00031 -0.00460 -0.00970 -0.01430 -2.86321 D69 -0.01101 -0.00008 -0.00120 0.00070 -0.00049 -0.01151 D70 -3.13773 -0.00006 0.00009 -0.00069 -0.00060 -3.13833 D71 3.10333 -0.00001 -0.00162 0.00229 0.00067 3.10399 D72 -0.02339 0.00001 -0.00033 0.00090 0.00056 -0.02283 D73 2.85881 0.00004 -0.00066 0.00253 0.00186 2.86067 D74 -0.28393 0.00003 -0.00166 0.00410 0.00244 -0.28149 D75 -0.29842 0.00001 -0.00202 0.00397 0.00195 -0.29646 D76 2.84203 0.00000 -0.00301 0.00554 0.00253 2.84456 D77 3.12953 -0.00001 -0.00189 0.00350 0.00161 3.13114 D78 -0.03034 -0.00003 -0.00363 0.00626 0.00263 -0.02772 D79 -0.01093 0.00000 -0.00091 0.00195 0.00104 -0.00989 D80 3.11238 -0.00002 -0.00265 0.00471 0.00206 3.11444 D81 -3.13294 0.00002 0.00200 -0.00356 -0.00155 -3.13449 D82 -0.00031 0.00003 0.00294 -0.00511 -0.00217 -0.00248 D83 0.00754 0.00000 0.00104 -0.00203 -0.00099 0.00655 D84 3.14016 0.00002 0.00197 -0.00358 -0.00161 3.13856 D85 0.00687 -0.00001 -0.00015 -0.00002 -0.00016 0.00671 D86 3.13894 -0.00002 -0.00051 0.00057 0.00006 3.13900 D87 -3.11669 0.00002 0.00160 -0.00277 -0.00118 -3.11787 D88 0.01538 0.00001 0.00124 -0.00219 -0.00096 0.01442 D89 3.13901 0.00001 0.00122 -0.00225 -0.00102 3.13799 D90 0.00070 0.00002 0.00110 -0.00188 -0.00078 -0.00008 D91 0.00692 0.00001 0.00156 -0.00279 -0.00123 0.00569 D92 -3.13139 0.00002 0.00143 -0.00242 -0.00099 -3.13238 D93 3.14083 -0.00001 -0.00109 0.00217 0.00107 -3.14128 D94 0.00344 -0.00002 -0.00180 0.00313 0.00133 0.00478 D95 -0.00404 -0.00001 -0.00097 0.00180 0.00083 -0.00321 D96 -3.14143 -0.00003 -0.00167 0.00276 0.00109 -3.14034 D97 -0.00015 -0.00000 -0.00011 0.00017 0.00006 -0.00008 D98 -3.13273 -0.00002 -0.00103 0.00169 0.00066 -3.13207 D99 3.13723 0.00001 0.00059 -0.00079 -0.00019 3.13704 D100 0.00464 -0.00000 -0.00033 0.00074 0.00041 0.00505 D101 -3.13008 0.00007 0.00271 -0.00285 -0.00014 -3.13021 D102 0.01094 0.00015 0.00064 0.00215 0.00280 0.01374 D103 0.00485 -0.00024 -0.00403 0.00323 -0.00080 0.00405 D104 -3.13732 -0.00016 -0.00610 0.00824 0.00213 -3.13519 D105 -0.01345 0.00038 0.00033 0.00349 0.00383 -0.00962 D106 3.13022 -0.00011 -0.00348 0.00388 0.00040 3.13062 D107 3.13497 0.00070 0.00726 -0.00274 0.00452 3.13949 D108 -0.00455 0.00022 0.00345 -0.00235 0.00109 -0.00346 D109 3.13926 0.00011 0.00198 -0.00189 0.00010 3.13936 D110 -0.00202 0.00009 0.00198 -0.00215 -0.00017 -0.00219 D111 -0.00175 0.00003 0.00408 -0.00694 -0.00286 -0.00461 D112 3.14016 0.00001 0.00407 -0.00720 -0.00313 3.13703 D113 3.14046 0.00008 0.00093 -0.00030 0.00063 3.14109 D114 0.00096 -0.00006 -0.00117 0.00126 0.00008 0.00104 D115 -0.00145 0.00010 0.00094 -0.00004 0.00090 -0.00055 D116 -3.14095 -0.00005 -0.00117 0.00152 0.00035 -3.14060 D117 0.00185 -0.00013 -0.00160 0.00098 -0.00062 0.00123 D118 -3.13763 -0.00023 -0.00232 0.00066 -0.00166 -3.13929 D119 3.14133 0.00002 0.00053 -0.00059 -0.00006 3.14126 D120 0.00184 -0.00008 -0.00019 -0.00091 -0.00110 0.00074 D121 -3.13835 -0.00051 -0.00438 0.00063 -0.00375 3.14109 D122 0.00121 -0.00003 -0.00063 0.00025 -0.00038 0.00082 D123 0.00118 -0.00041 -0.00367 0.00093 -0.00273 -0.00155 D124 3.14073 0.00007 0.00008 0.00056 0.00063 3.14137 Item Value Threshold Converged? Maximum Force 0.001868 0.000002 NO RMS Force 0.000426 0.000001 NO Maximum Displacement 0.355364 0.000006 NO RMS Displacement 0.092926 0.000004 NO Predicted change in Energy=-1.992890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967515 7.965681 6.719474 2 9 0 -1.999613 10.792137 2.756656 3 9 0 2.427588 9.305848 -0.000201 4 8 0 1.082438 8.466993 4.525603 5 7 0 1.101628 11.267804 5.070964 6 7 0 2.110066 11.024014 5.936193 7 7 0 2.677929 12.683606 4.507709 8 7 0 -0.487753 7.385507 6.508001 9 7 0 3.769006 4.145358 11.951656 10 6 0 3.028666 11.895640 5.557376 11 6 0 1.457245 12.254135 4.229065 12 6 0 -0.118329 10.488708 5.109787 13 6 0 -0.055477 9.226425 4.204062 14 6 0 -1.357163 8.377169 4.406604 15 6 0 -1.392186 7.165583 3.465657 16 6 0 -1.474002 7.910436 5.833144 17 6 0 -2.184355 7.249190 8.065605 18 6 0 -0.863130 7.013690 7.782028 19 6 0 2.984795 4.636279 11.246175 20 6 0 0.125634 6.408243 8.685196 21 6 0 -0.108772 6.324876 10.066846 22 6 0 0.822618 5.741683 10.910236 23 6 0 2.019096 5.234667 10.380207 24 6 0 2.269722 5.318401 9.002966 25 6 0 1.328027 5.900766 8.169062 26 6 0 0.079662 9.646451 2.744499 27 6 0 1.205817 9.278432 2.005643 28 6 0 1.328147 9.675431 0.682852 29 6 0 0.362829 10.436184 0.041270 30 6 0 -0.766412 10.807559 0.764147 31 6 0 -0.886813 10.410634 2.086558 32 1 0 3.982450 11.969473 6.063001 33 1 0 0.803198 12.630161 3.455168 34 1 0 0.885865 8.035139 5.381602 35 1 0 -2.214319 9.018480 4.186374 36 1 0 -2.735313 7.024566 8.967788 37 1 0 -1.019118 6.732466 10.493417 38 1 0 0.632711 5.684543 11.976514 39 1 0 3.194061 4.925418 8.593275 40 1 0 1.516781 5.958064 7.103033 41 1 0 1.979686 8.680739 2.470787 42 1 0 0.491409 10.727930 -0.995033 43 1 0 -1.554879 11.400407 0.313943 44 1 0 -0.952184 11.129210 4.820553 45 1 0 -0.258618 10.185845 6.147976 46 1 0 -0.518942 6.530061 3.630309 47 1 0 -2.293365 6.573929 3.644359 48 1 0 -1.398177 7.489049 2.421849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.962823 0.000000 3 F 8.721079 5.423046 0.000000 4 O 4.633197 4.246705 4.795415 0.000000 5 N 5.493590 3.898715 5.596799 2.853477 0.000000 6 N 5.979027 5.201220 6.188190 3.095827 1.350927 7 N 7.682563 5.340716 5.638543 4.508407 2.192368 8 N 2.555493 5.288047 7.385365 2.750458 4.434348 9 N 9.346193 12.728106 13.087282 9.002247 10.256124 10 C 7.262868 5.860490 6.160761 4.075288 2.084286 11 C 6.646163 4.031786 5.246013 3.817179 1.344658 12 C 4.132145 3.027957 5.830336 2.422900 1.448031 13 C 4.049289 2.885499 4.883415 1.405339 2.501528 14 C 2.848144 2.994518 5.882747 2.444153 3.852635 15 C 3.702587 3.744802 5.584225 2.990137 5.062049 16 C 1.737589 4.247969 7.155242 2.924860 4.299618 17 C 1.714284 6.385260 9.516149 4.968561 5.992898 18 C 2.542390 6.389258 8.754764 4.062220 5.413652 19 C 8.185715 11.610807 12.190009 7.966142 9.255089 20 C 3.982116 7.673512 9.440933 4.738791 6.134376 21 C 4.697825 8.773288 10.801146 6.059128 7.131370 22 C 6.072377 9.997647 11.589514 6.946824 8.044436 23 C 6.762078 10.254463 11.157698 6.752899 8.088791 24 C 6.296911 9.338383 9.847927 5.600898 7.226374 25 C 4.981653 8.018281 8.918546 4.463253 6.201175 26 C 5.283058 2.374054 3.627967 2.359875 3.014239 27 C 6.431191 3.623549 2.348805 2.650256 3.655770 28 C 7.603733 4.076970 1.346077 4.035768 4.673595 29 C 7.860852 3.616789 2.354274 4.950231 5.151237 30 C 6.956080 2.343313 3.611232 4.800525 4.716998 31 C 5.636580 1.353847 4.069443 3.688445 3.687183 32 H 8.047567 6.935642 6.802567 4.800108 3.126598 33 H 6.828715 3.423741 5.062537 4.307641 2.134449 34 H 4.079615 4.776752 5.740681 0.978711 3.254716 35 H 2.844694 2.288242 6.257579 3.359735 4.103348 36 H 2.448374 7.301644 10.596444 6.032316 6.921881 37 H 4.422637 8.792029 11.340991 6.560483 7.380369 38 H 6.767695 10.863813 12.640298 7.966202 8.892655 39 H 7.121752 9.770300 9.675923 5.792035 7.550551 40 H 4.928139 7.390824 7.905261 3.623055 5.700438 41 H 6.560294 4.513817 2.587887 2.252334 3.771580 42 H 8.894257 4.503830 2.600153 5.994879 6.120470 43 H 7.404303 2.556292 4.510644 5.770480 5.450125 44 H 4.204209 2.338888 6.163374 3.363641 2.073659 45 H 3.548783 3.860014 6.766844 2.717532 2.044715 46 H 4.195171 4.595754 5.437613 2.667897 5.210369 47 H 3.442061 4.320600 6.559999 3.969424 5.966041 48 H 4.599954 3.374050 4.878889 3.396411 5.248412 6 7 8 9 10 6 N 0.000000 7 N 2.262141 0.000000 8 N 4.507146 6.487879 0.000000 9 N 9.287292 11.380004 7.632297 0.000000 10 C 1.321764 1.358569 5.797430 10.074810 0.000000 11 C 2.203102 1.323690 5.716652 11.433937 2.088610 12 C 2.436236 3.605432 3.423643 10.107455 3.476115 13 C 3.304722 4.417671 2.980600 10.023429 4.297454 14 C 4.622457 5.902337 2.480954 10.055528 5.739286 15 C 5.766872 6.935437 3.181544 10.381322 6.803871 16 C 4.748740 6.463626 1.305247 8.893883 6.019296 17 C 6.101291 8.113773 2.307200 7.757427 7.419993 18 C 5.322565 7.443669 1.379239 6.860744 6.627864 19 C 8.352497 10.500503 6.485918 1.163484 9.222943 20 C 5.727157 7.959007 2.464035 5.391157 6.951430 21 C 6.638330 8.893996 3.732820 4.831146 7.823826 22 C 7.368965 9.624180 4.878412 3.509133 8.449316 23 C 7.298909 9.508259 5.089635 2.591956 8.285378 24 C 6.479553 8.638300 4.254580 3.509795 7.463790 25 C 5.643134 7.825258 2.874132 4.831962 6.756596 26 C 4.025808 4.368547 4.426937 11.342179 4.654863 27 C 4.394764 4.474669 5.169388 11.482229 4.773611 28 C 5.479751 5.049808 6.517177 12.787707 5.619793 29 C 6.176448 5.509961 7.200606 13.893662 6.297946 30 C 5.922081 5.421927 6.691782 13.788231 6.209797 31 C 4.917033 4.871936 5.372132 12.579766 5.439007 32 H 2.101379 2.151906 6.418216 9.794825 1.082041 33 H 3.231579 2.150655 6.204252 12.368437 3.148255 34 H 3.277135 5.058007 1.891460 8.161404 4.418819 35 H 5.077829 6.121315 3.322285 10.947470 6.135682 36 H 6.975948 9.012227 3.351471 7.713590 8.281409 37 H 6.998390 9.214821 4.073371 5.634334 8.210202 38 H 8.196219 10.438049 5.835526 3.493717 9.247900 39 H 6.740030 8.783379 4.894503 3.495394 7.604475 40 H 5.232337 7.301842 2.531761 5.645137 6.318992 41 H 4.185329 4.545277 4.905607 10.661062 4.578535 42 H 7.123877 6.235840 8.272005 14.889247 7.122870 43 H 6.721845 6.095157 7.458186 14.711080 6.981958 44 H 3.260843 3.961280 4.132612 11.041578 4.120375 45 H 2.521516 4.189582 2.832669 9.294727 3.752125 46 H 5.694243 6.989702 3.002311 9.660131 6.714801 47 H 6.666781 7.923843 3.481283 10.567000 7.765581 48 H 6.095438 6.924513 4.187628 11.344482 6.989028 11 12 13 14 15 11 C 0.000000 12 C 2.524844 0.000000 13 C 3.384669 1.554878 0.000000 14 C 4.794088 2.547110 1.567368 0.000000 15 C 5.881786 3.920336 2.564976 1.534454 0.000000 16 C 5.480237 3.001429 2.529416 1.505492 2.483243 17 C 7.282154 4.847659 4.832504 3.917253 4.668410 18 C 6.743141 4.446499 4.283730 3.673776 4.351326 19 C 10.469239 9.029704 8.938907 8.923373 9.278567 20 C 7.470257 5.430770 5.296745 4.937783 5.488254 21 C 8.466889 6.473795 6.541717 6.148880 6.777141 22 C 9.351622 7.554127 7.608367 7.348092 7.896493 23 C 9.350142 7.742794 7.640860 7.547077 7.948351 24 C 8.458999 6.898674 6.611254 6.605823 6.890823 25 C 7.477003 5.700905 5.356801 5.243940 5.578650 26 C 3.301770 2.518567 1.524797 2.537348 2.973401 27 C 3.723121 3.585225 2.535077 3.625708 3.653134 28 C 4.386571 4.727733 3.809848 4.771027 4.630718 29 C 4.694712 5.091575 4.355150 5.123871 5.050082 30 C 4.363816 4.405254 3.852068 4.418515 4.577525 31 C 3.671981 3.120349 2.564624 3.120709 3.561976 32 H 3.133850 4.462923 5.223489 6.645282 7.662263 33 H 1.080783 2.858811 3.589371 4.864188 5.889094 34 H 4.410754 2.665012 1.921429 2.469570 3.101046 35 H 4.894045 2.721660 2.168906 1.092931 2.151410 36 H 8.208620 5.808017 5.892605 4.953103 5.665451 37 H 8.709955 6.626028 6.834063 6.314160 7.050971 38 H 10.191289 8.414036 8.569104 8.277280 8.872902 39 H 8.704766 7.352334 6.951500 7.082121 7.234948 40 H 6.921253 5.212806 4.643082 4.624105 4.811517 41 H 4.016671 3.825538 2.728352 3.869639 3.828183 42 H 5.527508 6.139856 5.439135 6.174219 6.011323 43 H 5.012976 5.088712 4.701854 5.092046 5.281430 44 H 2.724090 1.090510 2.191971 2.812310 4.211850 45 H 3.302155 1.090525 2.177282 2.740526 4.195449 46 H 6.085134 4.245024 2.795420 2.171879 1.092499 47 H 6.831815 4.712085 3.515272 2.170062 1.092755 48 H 5.841705 4.226224 2.828003 2.174786 1.092794 16 17 18 19 20 16 C 0.000000 17 C 2.434283 0.000000 18 C 2.230576 1.371682 0.000000 19 C 7.739631 6.607831 5.697273 0.000000 20 C 3.598558 2.535179 1.469671 4.227679 0.000000 21 C 4.722509 3.027766 2.502781 3.716494 1.403871 22 C 5.979533 4.405268 3.774312 2.451486 2.425055 23 C 6.327500 5.204294 4.268803 1.428476 2.799203 24 C 5.548143 4.944228 3.765562 2.451246 2.426077 25 C 4.164932 3.763745 2.487884 3.716508 1.403452 26 C 3.868765 6.259937 5.761682 10.286890 6.766091 27 C 4.868532 7.234241 6.540354 10.492940 7.349913 28 C 6.123132 8.528151 7.892076 11.820377 8.726859 29 C 6.580209 9.001946 8.551946 12.886563 9.539289 30 C 5.881219 8.245232 7.978311 12.729067 9.104545 31 C 4.542322 6.886752 6.631604 11.499179 7.783714 32 H 6.804520 8.020037 7.141043 9.035283 7.257976 33 H 5.754669 7.690023 7.283070 11.373711 8.156258 34 H 2.405912 4.153051 3.140762 7.095842 3.760116 35 H 2.118414 4.263768 4.332854 9.801798 5.703342 36 H 3.493089 1.080715 2.216126 6.604134 2.940192 37 H 4.828321 2.742089 2.730393 4.581698 2.164541 38 H 6.865409 5.067464 4.647353 2.676668 3.407880 39 H 6.190272 5.882662 4.634631 2.676803 3.409174 40 H 3.790667 4.036330 2.690605 4.589968 2.154343 41 H 4.881267 7.119731 6.250595 9.714697 6.871727 42 H 7.643632 10.067598 9.626378 13.898646 10.606617 43 H 6.530545 8.815731 8.688734 13.633626 9.890586 44 H 3.414401 5.206070 5.071071 9.947189 6.195537 45 H 2.598801 4.001213 3.619133 8.204209 4.566772 46 H 2.769486 4.791931 4.193940 8.594416 5.097274 47 H 2.692282 4.473844 4.399917 9.455213 5.593661 48 H 3.438058 5.703297 5.407750 10.257556 6.536027 21 22 23 24 25 21 C 0.000000 22 C 1.385246 0.000000 23 C 2.411342 1.403409 0.000000 24 C 2.793218 2.431246 1.402361 0.000000 25 C 2.417819 2.791914 2.410482 1.386122 0.000000 26 C 8.042707 9.081765 9.029356 7.918130 6.709281 27 C 8.685312 9.588911 9.335244 8.110258 7.029317 28 C 10.067288 10.969472 10.688147 9.438992 8.383998 29 C 10.846079 11.848382 11.691561 10.494758 9.357490 30 C 10.347326 11.451255 11.457957 10.355052 9.126667 31 C 8.999098 10.128107 10.198998 9.150478 7.889314 32 H 8.039300 8.500917 8.237150 7.470850 6.950587 33 H 9.181645 10.150347 10.204308 9.294654 8.232922 34 H 5.085844 5.985794 5.840625 4.733920 3.538500 35 H 6.802116 8.072837 8.402535 7.549620 6.174962 36 H 2.931929 4.251795 5.272861 5.287968 4.290877 37 H 1.084814 2.132458 3.389242 3.877820 3.406383 38 H 2.146312 1.084564 2.161631 3.414067 3.876456 39 H 3.877963 3.414431 2.160857 1.084751 2.147869 40 H 3.400171 3.876013 3.393449 2.141457 1.084126 41 H 8.222643 9.011168 8.627623 7.352469 6.373637 42 H 11.921085 12.911537 12.724223 11.505885 10.391443 43 H 11.089245 12.245615 12.333666 11.274639 10.012996 44 H 7.163557 8.322235 8.630404 7.851035 6.614265 45 H 5.503370 6.602936 6.900284 6.183485 4.996412 46 H 6.452856 7.444371 7.326718 6.173346 4.940403 47 H 6.788432 7.949525 8.109413 7.149320 5.834429 48 H 7.839888 8.946392 8.949606 7.840682 6.556316 26 27 28 29 30 26 C 0.000000 27 C 1.396270 0.000000 28 C 2.410382 1.386487 0.000000 29 C 2.830426 2.431003 1.386438 0.000000 30 C 2.446591 2.787333 2.382330 1.391279 0.000000 31 C 1.396759 2.380657 2.723409 2.396969 1.385935 32 H 5.625002 5.604780 6.422925 7.191236 7.209687 33 H 3.151361 3.673869 4.085552 4.081931 3.609314 34 H 3.193838 3.611821 4.996441 5.878583 5.633580 35 H 2.781313 4.064541 5.025467 5.082664 4.124182 36 H 7.316262 8.311672 9.600987 10.045912 9.245937 37 H 8.351308 9.136443 10.507991 11.174734 10.551253 38 H 10.061445 10.614272 11.998234 12.849163 12.406451 39 H 8.136081 8.142405 9.413769 10.560360 10.563152 40 H 5.887811 6.091382 7.421126 8.441188 8.301328 41 H 2.148862 1.082807 2.147237 3.405637 3.870018 42 H 3.914491 3.408149 2.150159 1.084238 2.164063 43 H 3.414043 3.871184 3.379863 2.163720 1.084358 44 H 2.751959 4.000758 4.943071 5.005107 4.073377 45 H 3.462518 4.486301 5.713661 6.143348 5.443344 46 H 3.294674 3.628757 4.689626 5.377408 5.154912 47 H 3.985147 4.716355 5.612948 5.912244 5.343298 48 H 2.634862 3.186833 3.903488 4.177787 3.762926 31 32 33 34 35 31 C 0.000000 32 H 6.477022 0.000000 33 H 3.107335 4.164727 0.000000 34 H 4.432006 5.052934 4.983193 0.000000 35 H 2.847735 7.115479 4.762805 3.465064 0.000000 36 H 7.888837 8.832794 8.621644 5.195663 5.206635 37 H 9.177239 8.489436 9.361656 5.608615 6.814187 38 H 11.065990 9.256929 10.994727 7.005873 8.939071 39 H 9.438141 7.526126 9.564489 5.031200 8.088542 40 H 7.125143 6.580139 7.637604 2.770490 5.638630 41 H 3.370013 5.266009 4.236870 3.175861 4.543896 42 H 3.390630 7.971490 4.849741 6.933123 6.090170 43 H 2.137318 8.002345 4.115837 6.554650 4.593927 44 H 2.827606 5.157552 2.683002 3.642317 2.539753 45 H 4.115857 4.601653 3.788582 2.553959 3.005892 46 H 4.192535 7.467780 6.244194 2.702919 3.061983 47 H 4.373264 8.622505 6.804590 3.906488 2.505166 48 H 2.984891 7.891980 5.687252 3.778253 2.473620 36 37 38 39 40 36 H 0.000000 37 H 2.314776 0.000000 38 H 4.710804 2.454844 0.000000 39 H 6.301123 4.962543 4.310811 0.000000 40 H 4.763931 4.304089 4.960566 2.469909 0.000000 41 H 8.196655 8.783575 10.057355 7.284367 5.393046 42 H 11.107856 12.256831 13.918217 11.528622 9.454189 43 H 9.768851 11.211530 13.170885 11.533658 9.227455 44 H 6.101410 7.177550 9.130392 8.361328 6.168164 45 H 4.907040 5.602414 7.418089 6.750746 4.683835 46 H 5.800476 6.884286 8.467606 6.402523 4.065852 47 H 5.360717 6.968388 8.875682 7.571076 5.182559 48 H 6.697238 8.115806 9.933397 8.108474 5.723143 41 42 43 44 45 41 H 0.000000 42 H 4.291605 0.000000 43 H 4.953960 2.520504 0.000000 44 H 4.484671 6.005500 4.554813 0.000000 45 H 4.560381 7.202706 6.098475 1.770035 0.000000 46 H 3.494717 6.327457 5.982619 4.770383 4.446479 47 H 4.906616 6.821631 5.910324 4.892114 4.842957 48 H 3.582245 5.073063 4.445958 4.382175 4.738705 46 47 48 46 H 0.000000 47 H 1.775021 0.000000 48 H 1.775694 1.770123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2276806 0.0719552 0.0653919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2730760996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.027645 -0.002885 0.001046 Rot= 1.000000 -0.000122 -0.000421 0.000802 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3011 891. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2980 2802. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20592401 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000395033 0.000801415 -0.000195940 2 9 -0.000634850 0.000467255 0.000533597 3 9 -0.001423090 0.000463373 0.000688390 4 8 -0.002225828 0.000531299 0.000169064 5 7 -0.000579606 -0.001489039 0.001208665 6 7 -0.000236153 -0.000719536 0.000294342 7 7 -0.001344627 -0.000456789 -0.000441513 8 7 -0.000468480 0.000817917 0.000707765 9 7 -0.000637628 0.000555324 -0.000626495 10 6 -0.001251010 0.000257344 -0.000755546 11 6 0.002114115 0.001580973 0.000298072 12 6 0.001477873 0.000025229 -0.000335965 13 6 0.000960197 -0.000263639 0.000270548 14 6 0.000664445 0.000011609 0.000250816 15 6 -0.000144321 -0.000297483 0.000254424 16 6 0.000400278 -0.000632095 -0.000569106 17 6 -0.000020169 -0.000197363 -0.000096049 18 6 0.000403844 -0.000045539 -0.000196073 19 6 0.001015407 -0.000998244 0.001125225 20 6 0.000371958 -0.000025179 0.000093555 21 6 0.000532841 -0.000346901 -0.000770765 22 6 0.000271953 0.000025561 -0.001043690 23 6 0.000125033 0.000091539 0.000069099 24 6 -0.001078322 0.000374446 0.000656081 25 6 -0.000603502 0.000179865 0.000226265 26 6 0.000028769 -0.000078453 -0.000658725 27 6 -0.000192707 0.000017436 0.000271077 28 6 0.001459668 -0.000355543 -0.000915855 29 6 0.000017350 -0.000091160 0.000012256 30 6 0.000088655 -0.000093240 0.000174847 31 6 0.000653425 0.000081996 -0.000338643 32 1 -0.000158531 -0.000017811 -0.000111158 33 1 0.000150728 0.000033678 -0.000353649 34 1 0.001136869 -0.000506330 -0.000677520 35 1 -0.000218631 0.000340602 -0.000142347 36 1 0.000130740 -0.000073495 -0.000097501 37 1 -0.000160862 0.000216219 -0.000111576 38 1 0.000360644 -0.000151301 0.000075720 39 1 0.000066751 -0.000022341 0.000317713 40 1 -0.000272046 0.000259880 -0.000124485 41 1 -0.000035932 0.000190336 0.000194483 42 1 0.000179191 -0.000081101 0.000085138 43 1 -0.000142386 0.000014136 0.000118528 44 1 -0.000406838 0.000268664 -0.000529668 45 1 -0.000056698 -0.000350041 0.000720500 46 1 0.000140612 0.000179629 0.000022162 47 1 -0.000116678 -0.000320587 0.000059967 48 1 0.000052580 -0.000172517 0.000193968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225828 RMS 0.000589759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002316863 RMS 0.000430579 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.96D-06 DEPred=-1.99D-04 R= 3.49D-02 Trust test= 3.49D-02 RLast= 2.21D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Eigenvalues --- 0.00240 0.00312 0.00445 0.00615 0.00808 Eigenvalues --- 0.01086 0.01167 0.01257 0.01495 0.01578 Eigenvalues --- 0.01693 0.01704 0.01757 0.01791 0.01815 Eigenvalues --- 0.02002 0.02069 0.02076 0.02131 0.02138 Eigenvalues --- 0.02171 0.02173 0.02175 0.02178 0.02204 Eigenvalues --- 0.02209 0.02211 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02267 0.02344 0.02465 Eigenvalues --- 0.02505 0.02531 0.02553 0.04177 0.04492 Eigenvalues --- 0.04892 0.05374 0.05443 0.05556 0.05625 Eigenvalues --- 0.05902 0.06566 0.07219 0.09605 0.12606 Eigenvalues --- 0.15477 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16381 0.16532 Eigenvalues --- 0.17633 0.18766 0.20112 0.21900 0.22064 Eigenvalues --- 0.22315 0.22717 0.23220 0.23521 0.23698 Eigenvalues --- 0.23730 0.24318 0.24619 0.24932 0.24991 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25161 Eigenvalues --- 0.26096 0.27203 0.27965 0.29006 0.29105 Eigenvalues --- 0.30312 0.31043 0.33344 0.34017 0.34419 Eigenvalues --- 0.34485 0.34566 0.34651 0.34662 0.35141 Eigenvalues --- 0.35349 0.35415 0.35417 0.35451 0.35490 Eigenvalues --- 0.35500 0.35669 0.35809 0.35863 0.35931 Eigenvalues --- 0.36005 0.39124 0.41102 0.41619 0.42358 Eigenvalues --- 0.42858 0.42967 0.44455 0.45369 0.46198 Eigenvalues --- 0.46624 0.46671 0.46846 0.46887 0.47498 Eigenvalues --- 0.47735 0.48023 0.48259 0.49159 0.51657 Eigenvalues --- 0.52017 0.53644 0.54158 0.56398 0.59425 Eigenvalues --- 0.62795 0.63922 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.37145276D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31764 0.23139 0.16372 0.28725 Iteration 1 RMS(Cart)= 0.05458012 RMS(Int)= 0.00025276 Iteration 2 RMS(Cart)= 0.00081524 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28357 0.00010 0.00325 0.00000 0.00325 3.28681 R2 3.23953 0.00035 0.00143 0.00000 0.00143 3.24095 R3 2.55840 0.00092 0.00234 0.00000 0.00234 2.56074 R4 2.54372 -0.00164 -0.00506 0.00000 -0.00506 2.53866 R5 2.65571 -0.00101 -0.00473 0.00000 -0.00473 2.65097 R6 1.84950 -0.00060 -0.00419 0.00000 -0.00419 1.84531 R7 2.55288 -0.00085 -0.00042 0.00000 -0.00042 2.55246 R8 2.54104 0.00129 0.00333 0.00000 0.00333 2.54437 R9 2.73638 -0.00154 -0.00501 0.00000 -0.00501 2.73137 R10 2.49777 -0.00008 -0.00039 0.00000 -0.00039 2.49738 R11 2.56732 -0.00030 -0.00052 0.00000 -0.00052 2.56681 R12 2.50141 -0.00222 -0.00411 0.00000 -0.00411 2.49730 R13 2.46656 -0.00052 -0.00185 0.00000 -0.00186 2.46470 R14 2.60638 -0.00069 -0.00089 0.00000 -0.00089 2.60549 R15 2.19867 -0.00104 -0.00080 0.00000 -0.00080 2.19787 R16 2.04476 -0.00019 -0.00037 0.00000 -0.00037 2.04439 R17 2.04238 0.00017 0.00047 0.00000 0.00047 2.04285 R18 2.93829 -0.00069 -0.00012 0.00000 -0.00012 2.93817 R19 2.06077 0.00061 0.00114 0.00000 0.00114 2.06191 R20 2.06079 0.00079 0.00116 0.00000 0.00116 2.06195 R21 2.96190 -0.00065 -0.00099 0.00000 -0.00099 2.96091 R22 2.88145 -0.00001 0.00052 0.00000 0.00052 2.88197 R23 2.89970 0.00016 -0.00023 0.00000 -0.00023 2.89947 R24 2.84497 -0.00079 -0.00163 0.00000 -0.00163 2.84333 R25 2.06534 0.00040 0.00103 0.00000 0.00103 2.06637 R26 2.06452 0.00001 -0.00030 0.00000 -0.00030 2.06423 R27 2.06501 0.00028 0.00042 0.00000 0.00042 2.06542 R28 2.06508 -0.00024 0.00001 0.00000 0.00001 2.06509 R29 2.59210 0.00008 0.00010 0.00000 0.00010 2.59221 R30 2.04226 -0.00013 -0.00025 0.00000 -0.00025 2.04201 R31 2.77728 -0.00014 -0.00015 0.00000 -0.00015 2.77712 R32 2.69943 0.00074 0.00123 0.00000 0.00123 2.70066 R33 2.65293 -0.00085 -0.00136 0.00000 -0.00136 2.65157 R34 2.65214 -0.00113 -0.00145 0.00000 -0.00145 2.65069 R35 2.61774 0.00018 -0.00022 0.00000 -0.00022 2.61752 R36 2.05000 0.00017 0.00057 0.00000 0.00057 2.05058 R37 2.65206 -0.00083 -0.00094 0.00000 -0.00094 2.65112 R38 2.04953 0.00002 0.00026 0.00000 0.00026 2.04979 R39 2.65008 -0.00063 -0.00097 0.00000 -0.00097 2.64911 R40 2.61939 0.00030 -0.00010 0.00000 -0.00010 2.61929 R41 2.04988 -0.00006 0.00016 0.00000 0.00016 2.05005 R42 2.04870 0.00009 0.00012 0.00000 0.00012 2.04882 R43 2.63857 -0.00041 -0.00044 0.00000 -0.00044 2.63813 R44 2.63949 -0.00009 -0.00032 0.00000 -0.00032 2.63917 R45 2.62008 0.00007 0.00062 0.00000 0.00062 2.62070 R46 2.04621 -0.00005 -0.00007 0.00000 -0.00007 2.04614 R47 2.61999 -0.00014 0.00048 0.00000 0.00048 2.62047 R48 2.62914 0.00020 -0.00014 0.00000 -0.00014 2.62899 R49 2.04891 -0.00008 -0.00002 0.00000 -0.00002 2.04889 R50 2.61904 -0.00025 -0.00047 0.00000 -0.00047 2.61857 R51 2.04914 0.00006 0.00016 0.00000 0.00016 2.04930 A1 1.56538 -0.00043 -0.00133 0.00000 -0.00134 1.56405 A2 1.85035 0.00232 0.00692 0.00000 0.00692 1.85727 A3 1.91342 0.00023 -0.00086 0.00000 -0.00086 1.91256 A4 2.11138 -0.00036 -0.00438 0.00000 -0.00438 2.10700 A5 2.25785 0.00013 0.00508 0.00000 0.00508 2.26292 A6 1.78874 -0.00103 -0.00041 0.00000 -0.00041 1.78833 A7 1.78497 -0.00028 0.00070 0.00000 0.00070 1.78567 A8 1.96099 0.00024 0.00024 0.00000 0.00024 1.96123 A9 2.00919 0.00098 0.00050 0.00000 0.00050 2.00969 A10 2.12196 -0.00048 0.00008 0.00000 0.00008 2.12204 A11 2.15200 -0.00051 -0.00058 0.00000 -0.00058 2.15142 A12 1.92845 0.00010 0.00006 0.00000 0.00006 1.92851 A13 2.14538 0.00018 -0.00000 0.00000 0.00000 2.14538 A14 2.20921 -0.00028 0.00001 0.00000 0.00001 2.20922 A15 1.96830 0.00060 -0.00053 0.00000 -0.00053 1.96777 A16 1.89767 -0.00003 0.00461 0.00000 0.00461 1.90228 A17 1.85806 -0.00023 -0.00241 0.00000 -0.00242 1.85565 A18 1.93182 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A37 1.89708 -0.00002 -0.00141 0.00000 -0.00140 1.89568 A38 1.88804 -0.00007 0.00121 0.00000 0.00122 1.88925 A39 1.98070 0.00022 0.00049 0.00000 0.00050 1.98120 A40 2.14146 -0.00039 -0.00297 0.00000 -0.00296 2.13850 A41 2.16031 0.00018 0.00280 0.00000 0.00282 2.16313 A42 1.92779 0.00013 0.00011 0.00000 0.00011 1.92790 A43 2.10539 0.00003 0.00188 0.00000 0.00188 2.10727 A44 2.24972 -0.00016 -0.00203 0.00000 -0.00203 2.24769 A45 1.98978 -0.00016 0.00053 0.00000 0.00053 1.99031 A46 2.08933 -0.00024 -0.00090 0.00000 -0.00090 2.08843 A47 2.20398 0.00040 0.00036 0.00000 0.00036 2.20433 A48 2.11407 0.00039 0.00147 0.00000 0.00147 2.11554 A49 2.09365 -0.00010 -0.00058 0.00000 -0.00058 2.09308 A50 2.07547 -0.00028 -0.00090 0.00000 -0.00090 2.07457 A51 2.10823 0.00021 0.00049 0.00000 0.00049 2.10872 A52 2.09995 -0.00032 -0.00160 0.00000 -0.00160 2.09835 A53 2.07488 0.00011 0.00107 0.00000 0.00107 2.07595 A54 2.08907 0.00038 0.00151 0.00000 0.00151 2.09058 A55 2.09789 0.00021 0.00178 0.00000 0.00178 2.09967 A56 2.09619 -0.00060 -0.00329 0.00000 -0.00329 2.09290 A57 2.09294 0.00032 0.00099 0.00000 0.00099 2.09393 A58 2.09388 0.00054 0.00210 0.00000 0.00210 2.09598 A59 2.09636 -0.00086 -0.00309 0.00000 -0.00309 2.09327 A60 2.08806 0.00060 0.00238 0.00000 0.00238 2.09044 A61 2.09621 -0.00062 -0.00322 0.00000 -0.00322 2.09299 A62 2.09890 0.00003 0.00084 0.00000 0.00084 2.09974 A63 2.10914 -0.00005 -0.00041 0.00000 -0.00041 2.10873 A64 2.08481 -0.00036 -0.00239 0.00000 -0.00239 2.08242 A65 2.08919 0.00041 0.00281 0.00000 0.00281 2.09200 A66 2.10065 -0.00019 -0.00064 0.00000 -0.00064 2.10001 A67 2.14157 -0.00013 -0.00024 0.00000 -0.00023 2.14133 A68 2.04095 0.00032 0.00083 0.00000 0.00083 2.04178 A69 2.09503 -0.00006 0.00036 0.00000 0.00036 2.09539 A70 2.08817 -0.00016 -0.00196 0.00000 -0.00195 2.08622 A71 2.09998 0.00022 0.00159 0.00000 0.00159 2.10158 A72 2.06869 0.00026 0.00207 0.00000 0.00207 2.07076 A73 2.07661 -0.00012 -0.00025 0.00000 -0.00025 2.07636 A74 2.13789 -0.00014 -0.00182 0.00000 -0.00182 2.13606 A75 2.06139 0.00008 0.00147 0.00000 0.00148 2.06287 A76 2.10293 -0.00024 -0.00299 0.00000 -0.00299 2.09994 A77 2.11886 0.00016 0.00151 0.00000 0.00151 2.12037 A78 2.08269 -0.00001 -0.00034 0.00000 -0.00034 2.08234 A79 2.11811 0.00018 0.00172 0.00000 0.00172 2.11983 A80 2.08238 -0.00017 -0.00138 0.00000 -0.00138 2.08101 A81 2.08262 0.00009 0.00084 0.00000 0.00084 2.08345 A82 2.05214 0.00010 -0.00034 0.00000 -0.00034 2.05180 A83 2.14842 -0.00019 -0.00050 0.00000 -0.00050 2.14793 A84 3.14083 0.00003 -0.00113 0.00000 -0.00113 3.13970 A85 3.14602 -0.00024 -0.00156 0.00000 -0.00156 3.14446 D1 0.00760 -0.00034 -0.00477 0.00000 -0.00477 0.00284 D2 3.10990 0.00006 0.00685 0.00000 0.00685 3.11675 D3 0.00240 0.00027 0.00280 0.00000 0.00280 0.00520 D4 -3.11560 0.00014 0.00417 0.00000 0.00416 -3.11143 D5 1.28769 -0.00016 -0.04448 0.00000 -0.04448 1.24321 D6 -0.81807 0.00074 -0.04472 0.00000 -0.04472 -0.86279 D7 -2.91616 -0.00007 -0.04424 0.00000 -0.04424 -2.96040 D8 0.00144 0.00006 0.00129 0.00000 0.00129 0.00273 D9 3.11079 0.00008 -0.00290 0.00000 -0.00291 3.10788 D10 -0.00325 -0.00001 -0.00103 0.00000 -0.00103 -0.00428 D11 -3.12741 -0.00015 -0.00654 0.00000 -0.00653 -3.13394 D12 -3.10908 -0.00003 0.00392 0.00000 0.00391 -3.10517 D13 0.04994 -0.00017 -0.00159 0.00000 -0.00159 0.04835 D14 -1.56722 -0.00003 -0.01361 0.00000 -0.01361 -1.58084 D15 2.56655 0.00007 -0.01211 0.00000 -0.01211 2.55444 D16 0.52959 -0.00007 -0.01446 0.00000 -0.01446 0.51513 D17 1.53509 0.00000 -0.01894 0.00000 -0.01894 1.51615 D18 -0.61432 0.00010 -0.01744 0.00000 -0.01744 -0.63176 D19 -2.65129 -0.00003 -0.01978 0.00000 -0.01978 -2.67107 D20 0.00079 -0.00009 -0.00119 0.00000 -0.00119 -0.00040 D21 3.13329 0.00001 -0.00036 0.00000 -0.00036 3.13294 D22 -0.00266 0.00008 0.00060 0.00000 0.00060 -0.00205 D23 -3.13498 -0.00002 -0.00025 0.00000 -0.00025 -3.13523 D24 0.00343 -0.00004 0.00028 0.00000 0.00028 0.00371 D25 3.12680 0.00011 0.00603 0.00000 0.00603 3.13283 D26 -0.01545 0.00031 0.00535 0.00000 0.00534 -0.01010 D27 -3.11726 -0.00008 -0.00633 0.00000 -0.00632 -3.12357 D28 0.01757 -0.00009 -0.00315 0.00000 -0.00315 0.01442 D29 -3.13774 -0.00012 -0.00426 0.00000 -0.00426 3.14119 D30 0.93367 -0.00013 -0.02027 0.00000 -0.02027 0.91340 D31 3.05164 -0.00040 -0.02216 0.00000 -0.02216 3.02949 D32 -1.11863 0.00008 -0.02074 0.00000 -0.02074 -1.13936 D33 3.06396 -0.00002 -0.01724 0.00000 -0.01724 3.04672 D34 -1.10125 -0.00029 -0.01912 0.00000 -0.01912 -1.12038 D35 1.01166 0.00019 -0.01771 0.00000 -0.01771 0.99396 D36 -1.13206 -0.00009 -0.01748 0.00000 -0.01748 -1.14954 D37 0.98592 -0.00036 -0.01936 0.00000 -0.01936 0.96655 D38 3.09884 0.00012 -0.01794 0.00000 -0.01794 3.08089 D39 -1.09817 0.00078 0.04193 0.00000 0.04193 -1.05624 D40 1.03681 0.00083 0.03867 0.00000 0.03867 1.07547 D41 3.10061 0.00031 0.03798 0.00000 0.03798 3.13860 D42 3.07475 0.00061 0.03968 0.00000 0.03969 3.11444 D43 -1.07346 0.00066 0.03642 0.00000 0.03642 -1.03704 D44 0.99035 0.00013 0.03573 0.00000 0.03573 1.02609 D45 0.96767 0.00071 0.03984 0.00000 0.03985 1.00752 D46 3.10265 0.00076 0.03658 0.00000 0.03658 3.13923 D47 -1.11673 0.00024 0.03589 0.00000 0.03589 -1.08084 D48 -0.01622 -0.00006 -0.00558 0.00000 -0.00558 -0.02180 D49 3.13314 0.00014 -0.00072 0.00000 -0.00072 3.13242 D50 2.06354 0.00048 -0.00247 0.00000 -0.00247 2.06107 D51 -1.07029 0.00069 0.00239 0.00000 0.00240 -1.06790 D52 -2.11671 -0.00026 -0.00195 0.00000 -0.00195 -2.11866 D53 1.03265 -0.00006 0.00292 0.00000 0.00292 1.03557 D54 1.01852 -0.00040 -0.01010 0.00000 -0.01010 1.00842 D55 3.11364 -0.00044 -0.00929 0.00000 -0.00928 3.10435 D56 -1.08206 -0.00026 -0.00620 0.00000 -0.00620 -1.08825 D57 -1.12889 0.00008 -0.00429 0.00000 -0.00429 -1.13318 D58 0.96623 0.00004 -0.00348 0.00000 -0.00348 0.96275 D59 3.05372 0.00022 -0.00039 0.00000 -0.00039 3.05333 D60 3.09385 0.00006 -0.00716 0.00000 -0.00716 3.08669 D61 -1.09422 0.00001 -0.00635 0.00000 -0.00635 -1.10056 D62 0.99328 0.00019 -0.00326 0.00000 -0.00326 0.99002 D63 2.38259 -0.00034 -0.00898 0.00000 -0.00898 2.37361 D64 -0.80236 0.00010 0.00379 0.00000 0.00379 -0.79857 D65 -1.74517 -0.00003 -0.01346 0.00000 -0.01346 -1.75863 D66 1.35306 0.00041 -0.00069 0.00000 -0.00069 1.35237 D67 0.32175 0.00011 -0.00891 0.00000 -0.00891 0.31284 D68 -2.86321 0.00055 0.00386 0.00000 0.00386 -2.85935 D69 -0.01151 -0.00016 -0.00049 0.00000 -0.00049 -0.01200 D70 -3.13833 -0.00013 0.00072 0.00000 0.00072 -3.13761 D71 3.10399 -0.00001 -0.00191 0.00000 -0.00192 3.10208 D72 -0.02283 0.00002 -0.00071 0.00000 -0.00071 -0.02354 D73 2.86067 0.00006 -0.00185 0.00000 -0.00185 2.85882 D74 -0.28149 0.00005 -0.00311 0.00000 -0.00311 -0.28460 D75 -0.29646 0.00003 -0.00311 0.00000 -0.00311 -0.29957 D76 2.84456 0.00002 -0.00436 0.00000 -0.00436 2.84020 D77 3.13114 -0.00002 -0.00266 0.00000 -0.00266 3.12848 D78 -0.02772 -0.00007 -0.00487 0.00000 -0.00487 -0.03258 D79 -0.00989 -0.00001 -0.00142 0.00000 -0.00142 -0.01131 D80 3.11444 -0.00006 -0.00362 0.00000 -0.00362 3.11082 D81 -3.13449 0.00003 0.00273 0.00000 0.00273 -3.13176 D82 -0.00248 0.00007 0.00391 0.00000 0.00391 0.00143 D83 0.00655 0.00002 0.00151 0.00000 0.00151 0.00805 D84 3.13856 0.00006 0.00269 0.00000 0.00269 3.14124 D85 0.00671 -0.00001 -0.00003 0.00000 -0.00003 0.00667 D86 3.13900 -0.00002 -0.00051 0.00000 -0.00051 3.13849 D87 -3.11787 0.00004 0.00217 0.00000 0.00217 -3.11570 D88 0.01442 0.00003 0.00169 0.00000 0.00169 0.01611 D89 3.13799 0.00003 0.00167 0.00000 0.00167 3.13966 D90 -0.00008 0.00003 0.00143 0.00000 0.00143 0.00135 D91 0.00569 0.00003 0.00212 0.00000 0.00212 0.00781 D92 -3.13238 0.00003 0.00188 0.00000 0.00188 -3.13050 D93 -3.14128 -0.00002 -0.00159 0.00000 -0.00159 3.14032 D94 0.00478 -0.00004 -0.00239 0.00000 -0.00239 0.00239 D95 -0.00321 -0.00002 -0.00134 0.00000 -0.00134 -0.00455 D96 -3.14034 -0.00005 -0.00214 0.00000 -0.00214 3.14070 D97 -0.00008 -0.00000 -0.00014 0.00000 -0.00014 -0.00022 D98 -3.13207 -0.00004 -0.00130 0.00000 -0.00130 -3.13337 D99 3.13704 0.00002 0.00066 0.00000 0.00066 3.13769 D100 0.00505 -0.00001 -0.00050 0.00000 -0.00050 0.00455 D101 -3.13021 0.00005 0.00222 0.00000 0.00222 -3.12799 D102 0.01374 0.00001 -0.00177 0.00000 -0.00178 0.01196 D103 0.00405 -0.00014 -0.00238 0.00000 -0.00238 0.00167 D104 -3.13519 -0.00018 -0.00637 0.00000 -0.00638 -3.14156 D105 -0.00962 0.00005 -0.00266 0.00000 -0.00265 -0.01228 D106 3.13062 -0.00006 -0.00295 0.00000 -0.00295 3.12767 D107 3.13949 0.00025 0.00207 0.00000 0.00207 3.14155 D108 -0.00346 0.00014 0.00177 0.00000 0.00177 -0.00169 D109 3.13936 0.00006 0.00144 0.00000 0.00144 3.14079 D110 -0.00219 0.00005 0.00154 0.00000 0.00154 -0.00065 D111 -0.00461 0.00010 0.00547 0.00000 0.00546 0.00085 D112 3.13703 0.00009 0.00557 0.00000 0.00557 -3.14059 D113 3.14109 0.00004 0.00018 0.00000 0.00018 3.14127 D114 0.00104 -0.00004 -0.00103 0.00000 -0.00103 0.00001 D115 -0.00055 0.00006 0.00007 0.00000 0.00007 -0.00048 D116 -3.14060 -0.00002 -0.00113 0.00000 -0.00114 3.14145 D117 0.00123 -0.00006 -0.00073 0.00000 -0.00073 0.00050 D118 -3.13929 -0.00009 -0.00051 0.00000 -0.00050 -3.13980 D119 3.14126 0.00002 0.00049 0.00000 0.00049 -3.14143 D120 0.00074 -0.00001 0.00071 0.00000 0.00071 0.00145 D121 3.14109 -0.00015 -0.00051 0.00000 -0.00051 3.14058 D122 0.00082 -0.00004 -0.00022 0.00000 -0.00022 0.00061 D123 -0.00155 -0.00012 -0.00072 0.00000 -0.00072 -0.00228 D124 3.14137 -0.00001 -0.00043 0.00000 -0.00043 3.14093 Item Value Threshold Converged? Maximum Force 0.002317 0.000002 NO RMS Force 0.000431 0.000001 NO Maximum Displacement 0.228874 0.000006 NO RMS Displacement 0.054723 0.000004 NO Predicted change in Energy=-1.653398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968761 7.954431 6.686785 2 9 0 -2.018042 10.797487 2.789778 3 9 0 2.380062 9.386139 -0.051474 4 8 0 1.083610 8.430712 4.463456 5 7 0 1.118075 11.203444 5.095615 6 7 0 2.109866 10.933905 5.972031 7 7 0 2.724682 12.598940 4.569630 8 7 0 -0.484833 7.380889 6.492840 9 7 0 3.762908 4.218186 11.990028 10 6 0 3.047066 11.794888 5.615830 11 6 0 1.503471 12.193507 4.268517 12 6 0 -0.108659 10.439232 5.110792 13 6 0 -0.055181 9.197874 4.176117 14 6 0 -1.352072 8.341646 4.375982 15 6 0 -1.367789 7.121079 3.446387 16 6 0 -1.470620 7.887981 5.805680 17 6 0 -2.186772 7.259771 8.045939 18 6 0 -0.863508 7.026070 7.770223 19 6 0 2.981002 4.698716 11.275589 20 6 0 0.124771 6.436798 8.684423 21 6 0 -0.110308 6.372999 10.066271 22 6 0 0.820068 5.801877 10.918802 23 6 0 2.017167 5.286740 10.399429 24 6 0 2.267884 5.353173 9.021783 25 6 0 1.327860 5.923512 8.177833 26 6 0 0.062356 9.652495 2.725136 27 6 0 1.181682 9.305669 1.966359 28 6 0 1.290478 9.735610 0.652371 29 6 0 0.316804 10.511447 0.041673 30 6 0 -0.804997 10.863692 0.785268 31 6 0 -0.911349 10.432905 2.097988 32 1 0 3.994432 11.848359 6.135474 33 1 0 0.869447 12.585063 3.485369 34 1 0 0.920936 8.008847 5.328966 35 1 0 -2.213464 8.974673 4.145829 36 1 0 -2.738337 7.043413 8.949613 37 1 0 -1.020686 6.789058 10.485303 38 1 0 0.630966 5.759599 11.986056 39 1 0 3.194023 4.955494 8.620545 40 1 0 1.516909 5.968741 7.111209 41 1 0 1.962038 8.701467 2.411758 42 1 0 0.436370 10.829229 -0.988020 43 1 0 -1.599230 11.467282 0.359963 44 1 0 -0.937171 11.092028 4.831586 45 1 0 -0.254783 10.114346 6.142140 46 1 0 -0.484718 6.502246 3.620861 47 1 0 -2.260380 6.516609 3.626639 48 1 0 -1.372633 7.434747 2.399584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916655 0.000000 3 F 8.721458 5.422908 0.000000 4 O 4.646691 4.245358 4.793561 0.000000 5 N 5.458033 3.913683 5.602476 2.844092 0.000000 6 N 5.931322 5.213920 6.225046 3.097576 1.350705 7 N 7.646509 5.376480 5.638746 4.480906 2.192090 8 N 2.556651 5.266550 7.420020 2.771379 4.374184 9 N 9.348759 12.702409 13.176409 9.031794 10.164738 10 C 7.217078 5.885295 6.193973 4.062118 2.083611 11 C 6.619565 4.066521 5.226093 3.791163 1.346420 12 C 4.103434 3.026747 5.826811 2.423778 1.445381 13 C 4.042097 2.886783 4.882457 1.402835 2.498863 14 C 2.846651 2.998453 5.884060 2.438879 3.848297 15 C 3.709146 3.790770 5.604633 2.959548 5.056202 16 C 1.739307 4.226176 7.167879 2.936020 4.265891 17 C 1.715039 6.338070 9.536536 4.990058 5.931187 18 C 2.543183 6.353060 8.790314 4.086441 5.341410 19 C 8.188802 11.584232 12.273362 7.995814 9.163736 20 C 3.982927 7.638985 9.492147 4.765672 6.048728 21 C 4.700278 8.727136 10.846646 6.086967 7.039144 22 C 6.074429 9.954498 11.645921 6.975078 7.948285 23 C 6.764597 10.225362 11.232014 6.781730 7.996636 24 C 6.296126 9.319206 9.929823 5.626019 7.138804 25 C 4.980844 7.998864 8.989906 4.488018 6.117333 26 C 5.269321 2.375551 3.626606 2.357428 3.023104 27 C 6.429186 3.625158 2.348242 2.647766 3.660307 28 C 7.597885 4.079509 1.343399 4.033600 4.682593 29 C 7.841605 3.617375 2.352027 4.946677 5.163645 30 C 6.926296 2.343912 3.609418 4.797426 4.732096 31 C 5.606499 1.355087 4.068083 3.685658 3.701089 32 H 7.997041 6.960449 6.851791 4.790495 3.125804 33 H 6.813490 3.466535 5.002433 4.273307 2.136254 34 H 4.120240 4.781379 5.742397 0.976494 3.209169 35 H 2.840391 2.280289 6.235956 3.356707 4.119304 36 H 2.450192 7.249515 10.616306 6.054542 6.857920 37 H 4.425136 8.734033 11.372493 6.586785 7.287650 38 H 6.771824 10.815225 12.693040 7.995577 8.794936 39 H 7.121303 9.761780 9.772259 5.814841 7.468037 40 H 4.923853 7.381560 7.982961 3.641379 5.623505 41 H 6.568614 4.514115 2.590566 2.248201 3.765003 42 H 8.874796 4.505208 2.595682 5.990859 6.133137 43 H 7.365080 2.555000 4.509457 5.766892 5.466238 44 H 4.172965 2.328952 6.144784 3.361797 2.075129 45 H 3.511060 3.848908 6.770048 2.728351 2.041100 46 H 4.204664 4.635825 5.478125 2.624615 5.181227 47 H 3.454509 4.368636 6.580002 3.942883 5.961399 48 H 4.604105 3.446277 4.888593 3.359262 5.260731 6 7 8 9 10 6 N 0.000000 7 N 2.262094 0.000000 8 N 4.430308 6.420887 0.000000 9 N 9.167864 11.241764 7.633156 0.000000 10 C 1.321557 1.358295 5.720738 9.927197 0.000000 11 C 2.203695 1.321515 5.662355 11.328395 2.087303 12 C 2.430697 3.603473 3.377133 10.050589 3.471522 13 C 3.305532 4.410186 2.975440 10.021592 4.294321 14 C 4.610010 5.897625 2.481178 10.056820 5.728396 15 C 5.745486 6.929427 3.182450 10.380012 6.785419 16 C 4.703744 6.428182 1.304265 8.894007 5.975738 17 C 6.021748 8.044491 2.307246 7.759239 7.339330 18 C 5.229305 7.360421 1.378767 6.862557 6.532658 19 C 8.231901 10.365767 6.486967 1.163061 9.077053 20 C 5.614414 7.852583 2.462917 5.393080 6.831193 21 C 6.518730 8.775682 3.731691 4.831756 7.692355 22 C 7.243745 9.494188 4.877006 3.509403 8.306456 23 C 7.176414 9.378454 5.089881 2.592186 8.142450 24 C 6.361645 8.516541 4.252603 3.511947 7.328256 25 C 5.530021 7.715671 2.872108 4.834297 6.632690 26 C 4.046805 4.378547 4.433419 11.360634 4.674874 27 C 4.422453 4.472528 5.193369 11.533393 4.795259 28 C 5.514172 5.059695 6.542746 12.849021 5.653508 29 C 6.209886 5.536957 7.215301 13.937143 6.338200 30 C 5.950115 5.458124 6.693938 13.804896 6.248187 31 C 4.938314 4.901167 5.367629 12.582681 5.468021 32 H 2.101078 2.151164 6.336388 9.620236 1.081847 33 H 3.232406 2.148886 6.161363 12.276236 3.147263 34 H 3.222274 4.989894 1.930057 8.174085 4.351646 35 H 5.085744 6.140050 3.322164 10.948637 6.147169 36 H 6.892532 8.938273 3.350806 7.713120 8.195212 37 H 6.881115 9.098226 4.071506 5.635278 8.081875 38 H 8.070260 10.303573 5.835153 3.490707 9.101760 39 H 6.628079 8.663283 4.893225 3.495807 7.471762 40 H 5.128565 7.202630 2.526561 5.649056 6.206571 41 H 4.204899 4.519771 4.938252 10.727823 4.583952 42 H 7.159180 6.265438 8.288723 14.939928 7.166524 43 H 6.748125 6.139882 7.453367 14.715989 7.022786 44 H 3.257308 3.968447 4.091080 10.981063 4.121067 45 H 2.508421 4.186073 2.765448 9.225201 3.742115 46 H 5.647962 6.954861 3.003378 9.659308 6.668243 47 H 6.641719 7.920532 3.480612 10.559784 7.745069 48 H 6.093791 6.940171 4.188775 11.344455 6.992053 11 12 13 14 15 11 C 0.000000 12 C 2.527029 0.000000 13 C 3.378129 1.554813 0.000000 14 C 4.796094 2.546741 1.566844 0.000000 15 C 5.886387 3.919922 2.562913 1.534333 0.000000 16 C 5.453957 2.974338 2.524829 1.504627 2.482937 17 C 7.226933 4.800272 4.824463 3.916089 4.673954 18 C 6.675848 4.392271 4.276415 3.672915 4.354181 19 C 10.366005 8.972416 8.936628 8.924743 9.277728 20 C 7.385171 5.370736 5.289683 4.936818 5.489353 21 C 8.372369 6.410229 6.532754 6.147921 6.779657 22 C 9.249123 7.490032 7.600175 7.346911 7.897088 23 C 9.249616 7.683553 7.636832 7.547590 7.947800 24 C 8.364690 6.841915 6.607483 6.604431 6.886846 25 C 7.390970 5.644648 5.352381 5.242468 5.575597 26 C 3.303873 2.517846 1.525071 2.538548 2.995594 27 C 3.707167 3.582932 2.534656 3.627056 3.669157 28 C 4.377572 4.725482 3.810085 4.774044 4.659258 29 C 4.701458 5.087454 4.354018 5.126345 5.091612 30 C 4.385254 4.401728 3.851627 4.421905 4.626601 31 C 3.693544 3.117906 2.564556 3.123597 3.604817 32 H 3.132019 4.457686 5.221448 6.631587 7.637524 33 H 1.081029 2.864137 3.578424 4.871851 5.904393 34 H 4.356062 2.648478 1.922408 2.487066 3.093623 35 H 4.918491 2.739761 2.170005 1.093477 2.154111 36 H 8.150403 5.760498 5.884496 4.952296 5.671854 37 H 8.615560 6.560559 6.822054 6.312222 7.055286 38 H 10.085478 8.349567 8.560822 8.277236 8.875506 39 H 8.613185 7.300511 6.950400 7.081618 7.229924 40 H 6.843157 5.160371 4.638268 4.619869 4.804195 41 H 3.981479 3.819999 2.725538 3.869234 3.828294 42 H 5.534540 6.135524 5.437945 6.177306 6.055520 43 H 5.042910 5.084197 4.700780 5.095007 5.335640 44 H 2.736245 1.091115 2.189832 2.818567 4.227605 45 H 3.305274 1.091138 2.178303 2.732366 4.179176 46 H 6.063235 4.226248 2.785539 2.169309 1.092342 47 H 6.841474 4.713765 3.514828 2.171934 1.092975 48 H 5.866062 4.239717 2.828492 2.174635 1.092797 16 17 18 19 20 16 C 0.000000 17 C 2.434395 0.000000 18 C 2.229552 1.371737 0.000000 19 C 7.740042 6.610260 5.699511 0.000000 20 C 3.596993 2.535386 1.469591 4.230027 0.000000 21 C 4.722103 3.029821 2.503128 3.717778 1.403153 22 C 5.978553 4.406801 3.774470 2.452325 2.424668 23 C 6.327214 5.206234 4.270395 1.429128 2.800900 24 C 5.544815 4.942808 3.764386 2.452854 2.425075 25 C 4.161458 3.762397 2.486740 3.718749 1.402683 26 C 3.866947 6.252571 5.762659 10.303817 6.771831 27 C 4.876980 7.245238 6.562333 10.541505 7.381048 28 C 6.131394 8.537324 7.914865 11.877749 8.760987 29 C 6.580367 8.994974 8.559876 12.926200 9.557027 30 C 5.873879 8.222827 7.969967 12.743137 9.102665 31 C 4.531711 6.861020 6.616877 11.500421 7.773258 32 H 6.757229 7.931727 7.037504 8.863702 7.124353 33 H 5.737799 7.648399 7.229489 11.284532 8.086153 34 H 2.441599 4.195344 3.179596 7.110778 3.790027 35 H 2.118448 4.260570 4.330781 9.803048 5.701490 36 H 3.493525 1.080584 2.215004 6.604438 2.938655 37 H 4.827934 2.744418 2.729934 4.583404 2.163176 38 H 6.866128 5.070966 4.648726 2.674492 3.408169 39 H 6.187232 5.881567 4.633993 2.675924 3.408614 40 H 3.783280 4.032088 2.686750 4.593320 2.152237 41 H 4.895264 7.143886 6.285206 9.778947 6.917413 42 H 7.644731 10.061526 9.636416 13.944692 10.627638 43 H 6.517958 8.781946 8.670502 13.636088 9.877985 44 H 3.391069 5.155556 5.017274 9.886946 6.135409 45 H 2.558939 3.937719 3.543819 8.133366 4.486828 46 H 2.768700 4.801265 4.199415 8.594114 5.100532 47 H 2.693066 4.481955 4.402283 9.448982 5.592539 48 H 3.437515 5.707430 5.410174 10.257849 6.537378 21 22 23 24 25 21 C 0.000000 22 C 1.385131 0.000000 23 C 2.411867 1.402911 0.000000 24 C 2.790484 2.428207 1.401849 0.000000 25 C 2.415899 2.790262 2.411661 1.386067 0.000000 26 C 8.042212 9.085017 9.043001 7.937019 6.725973 27 C 8.710819 9.620476 9.379045 8.159722 7.074091 28 C 10.094101 11.004324 10.738978 9.497796 8.435998 29 C 10.853651 11.863610 11.724841 10.538352 9.395130 30 C 10.333729 11.443397 11.467305 10.375384 9.143549 31 C 8.978755 10.111923 10.196722 9.156972 7.893871 32 H 7.891744 8.337671 8.071290 7.314314 6.810700 33 H 9.102634 10.063299 10.118646 9.214540 8.161227 34 H 5.116789 6.010587 5.858428 4.743814 3.553907 35 H 6.800265 8.071067 8.402773 7.548024 6.173137 36 H 2.933073 4.252219 5.272825 5.284351 4.287632 37 H 1.085118 2.133266 3.390116 3.875352 3.404301 38 H 2.147399 1.084702 2.159291 3.410513 3.874932 39 H 3.875313 3.410867 2.158505 1.084839 2.148399 40 H 3.397595 3.874428 3.395257 2.143170 1.084191 41 H 8.264863 9.059885 8.687133 7.415999 6.431705 42 H 11.931228 12.930348 12.762918 11.555855 10.434254 43 H 11.062596 12.224520 12.331597 11.285567 10.020994 44 H 7.096117 8.253956 8.569152 7.795165 6.560587 45 H 5.423777 6.524507 6.825836 6.109416 4.920558 46 H 6.457570 7.446673 7.327064 6.169858 4.938256 47 H 6.790604 7.948311 8.104361 7.139071 5.825857 48 H 7.842121 8.947138 8.949982 7.838356 6.554743 26 27 28 29 30 26 C 0.000000 27 C 1.396038 0.000000 28 C 2.410715 1.386813 0.000000 29 C 2.829049 2.430294 1.386692 0.000000 30 C 2.445893 2.787347 2.383536 1.391203 0.000000 31 C 1.396588 2.380917 2.724715 2.396447 1.385685 32 H 5.649198 5.635455 6.468345 7.242009 7.254571 33 H 3.135172 3.627576 4.040114 4.057627 3.613506 34 H 3.196665 3.613428 4.998881 5.880769 5.636859 35 H 2.767159 4.048045 5.006085 5.060437 4.104333 36 H 7.307209 8.321670 9.608512 10.035563 9.218941 37 H 8.342209 9.151840 10.521892 11.167563 10.523301 38 H 10.061938 10.642943 12.028967 12.858734 12.392394 39 H 8.162414 8.200715 9.484977 10.618100 10.596723 40 H 5.909602 6.141413 7.480452 8.488508 8.328825 41 H 2.147429 1.082772 2.148462 3.405895 3.870035 42 H 3.913070 3.406623 2.148577 1.084227 2.164885 43 H 3.412970 3.871246 3.381509 2.164743 1.084440 44 H 2.740153 3.986244 4.926269 4.985257 4.054910 45 H 3.462629 4.489381 5.715666 6.140040 5.436942 46 H 3.320494 3.656972 4.734755 5.433849 5.212042 47 H 4.005196 4.731086 5.640642 5.954207 5.393391 48 H 2.661501 3.195709 3.929235 4.228478 3.832218 31 32 33 34 35 31 C 0.000000 32 H 6.509339 0.000000 33 H 3.118949 4.163091 0.000000 34 H 4.435374 4.983842 4.933888 0.000000 35 H 2.831183 7.124236 4.793273 3.486703 0.000000 36 H 7.859472 8.737108 8.578109 5.237502 5.203998 37 H 9.145307 8.346793 9.282530 5.643190 6.810915 38 H 11.045018 9.089291 10.904381 7.032784 8.938492 39 H 9.455150 7.370741 9.485990 5.032333 8.088127 40 H 7.138458 6.454462 7.572426 2.773735 5.634251 41 H 3.369374 5.282008 4.174770 3.173912 4.529510 42 H 3.390703 8.027614 4.825113 6.934960 6.067735 43 H 2.136316 8.049273 4.136660 6.557667 4.574185 44 H 2.812057 5.156828 2.702836 3.634000 2.565615 45 H 4.109467 4.589409 3.798259 2.544935 3.020024 46 H 4.236890 7.413973 6.233200 2.676441 3.062197 47 H 4.415205 8.593282 6.829488 3.904545 2.512735 48 H 3.048392 7.889374 5.721154 3.764483 2.475427 36 37 38 39 40 36 H 0.000000 37 H 2.318052 0.000000 38 H 4.713849 2.457641 0.000000 39 H 6.297666 4.960147 4.306102 0.000000 40 H 4.758336 4.300793 4.959110 2.473353 0.000000 41 H 8.221084 8.816807 10.104134 7.355211 5.454427 42 H 11.098095 12.250842 13.930745 11.594392 9.507335 43 H 9.728837 11.168841 13.142201 11.559233 9.247897 44 H 6.049267 7.105424 9.059818 8.311440 6.121051 45 H 4.845676 5.523334 7.341643 6.682104 4.611293 46 H 5.810960 6.891306 8.471881 6.397064 4.058777 47 H 5.370290 6.975124 8.877658 7.558220 5.168201 48 H 6.702325 8.119091 9.935843 8.105640 5.718219 41 42 43 44 45 41 H 0.000000 42 H 4.291098 0.000000 43 H 4.954011 2.523457 0.000000 44 H 4.469425 5.985272 4.535917 0.000000 45 H 4.563581 7.199161 6.088640 1.771742 0.000000 46 H 3.505014 6.388502 6.043772 4.768299 4.411008 47 H 4.906971 6.867767 5.968036 4.912967 4.826373 48 H 3.567178 5.125511 4.524681 4.413611 4.736725 46 47 48 46 H 0.000000 47 H 1.775730 0.000000 48 H 1.774674 1.771083 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299785 0.0722680 0.0653925 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.0031549714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000902 0.004236 -0.003464 Rot= 1.000000 -0.000044 -0.000049 -0.000175 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3637 723. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20607942 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000234697 0.000166600 -0.000045729 2 9 0.000159845 0.000163829 0.000034710 3 9 0.000237465 -0.000084711 -0.000138274 4 8 0.000278003 0.000426033 0.000120620 5 7 0.000667306 0.000023452 0.000265411 6 7 -0.000053443 -0.000346889 0.000131322 7 7 0.000200079 0.000187980 -0.000116209 8 7 0.000296438 0.000195011 0.000027768 9 7 -0.000002199 0.000085837 -0.000084832 10 6 -0.000541880 0.000123733 -0.000298448 11 6 -0.000267387 -0.000085802 0.000224076 12 6 0.000011580 -0.000254564 -0.000287736 13 6 -0.000463924 0.000056262 -0.000124176 14 6 0.000337535 0.000148022 0.000133961 15 6 0.000017207 -0.000042967 0.000072918 16 6 -0.000686069 -0.000053783 -0.000066335 17 6 0.000012794 -0.000090324 -0.000133324 18 6 0.000168153 -0.000010386 0.000001419 19 6 0.000039399 -0.000181713 0.000201492 20 6 0.000131996 -0.000034272 -0.000037985 21 6 0.000010989 -0.000007898 -0.000206659 22 6 0.000201899 -0.000078982 -0.000058395 23 6 -0.000077382 0.000098395 -0.000056025 24 6 -0.000009514 -0.000019533 0.000170870 25 6 -0.000272410 0.000135416 0.000039009 26 6 -0.000095365 -0.000223210 -0.000119615 27 6 0.000073642 0.000048124 0.000084453 28 6 -0.000454155 0.000203101 0.000261714 29 6 0.000249464 -0.000115391 -0.000153504 30 6 -0.000033310 -0.000036281 0.000117538 31 6 -0.000118652 0.000142191 0.000024105 32 1 -0.000039324 -0.000019451 -0.000017912 33 1 0.000064982 0.000037054 -0.000066502 34 1 -0.000112752 -0.000558881 0.000148238 35 1 0.000048165 0.000018784 0.000001232 36 1 -0.000040195 0.000023556 -0.000051294 37 1 -0.000013069 -0.000000161 -0.000017603 38 1 0.000034724 -0.000012165 -0.000019011 39 1 -0.000029814 0.000012691 0.000040165 40 1 -0.000008888 0.000014495 -0.000018549 41 1 0.000003041 -0.000007235 -0.000025870 42 1 -0.000036485 0.000012505 0.000033535 43 1 0.000000802 0.000002288 -0.000013013 44 1 -0.000026882 0.000157452 -0.000172524 45 1 -0.000070864 -0.000068312 0.000123799 46 1 0.000010752 -0.000040497 -0.000011416 47 1 -0.000027745 -0.000064011 0.000022352 48 1 -0.000009245 -0.000045388 0.000060232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686069 RMS 0.000173570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585238 RMS 0.000134832 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.55D-04 DEPred=-1.65D-04 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 2.1213D-01 4.8224D-01 Trust test= 9.40D-01 RLast= 1.61D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00313 0.00500 0.00690 0.00840 Eigenvalues --- 0.01094 0.01167 0.01278 0.01486 0.01636 Eigenvalues --- 0.01694 0.01706 0.01747 0.01791 0.01906 Eigenvalues --- 0.01997 0.02069 0.02076 0.02131 0.02138 Eigenvalues --- 0.02170 0.02173 0.02174 0.02176 0.02204 Eigenvalues --- 0.02208 0.02210 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02263 0.02344 0.02467 Eigenvalues --- 0.02515 0.02523 0.02549 0.04183 0.04493 Eigenvalues --- 0.04903 0.05383 0.05450 0.05580 0.05613 Eigenvalues --- 0.05901 0.06674 0.07205 0.09594 0.12692 Eigenvalues --- 0.15647 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16036 0.16418 0.16591 Eigenvalues --- 0.17521 0.18722 0.20027 0.21889 0.22030 Eigenvalues --- 0.22345 0.22811 0.23167 0.23513 0.23706 Eigenvalues --- 0.23757 0.24246 0.24624 0.24840 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25105 Eigenvalues --- 0.25922 0.26343 0.27273 0.29035 0.29381 Eigenvalues --- 0.30453 0.30674 0.33288 0.34127 0.34423 Eigenvalues --- 0.34494 0.34561 0.34610 0.34664 0.35332 Eigenvalues --- 0.35378 0.35414 0.35429 0.35450 0.35496 Eigenvalues --- 0.35499 0.35674 0.35810 0.35841 0.35948 Eigenvalues --- 0.36162 0.39081 0.41031 0.41619 0.42345 Eigenvalues --- 0.42846 0.42989 0.44797 0.45369 0.45755 Eigenvalues --- 0.46625 0.46646 0.46883 0.46887 0.47471 Eigenvalues --- 0.47703 0.48013 0.48102 0.49095 0.51933 Eigenvalues --- 0.51969 0.53629 0.54153 0.56571 0.59071 Eigenvalues --- 0.62364 0.63587 1.26245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.36854742D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.64271 -0.47402 -0.19343 -0.68984 Iteration 1 RMS(Cart)= 0.02124810 RMS(Int)= 0.00011554 Iteration 2 RMS(Cart)= 0.00018398 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28681 -0.00033 -0.00010 -0.00266 -0.00275 3.28406 R2 3.24095 0.00002 -0.00022 0.00006 -0.00017 3.24079 R3 2.56074 -0.00007 -0.00025 -0.00065 -0.00090 2.55984 R4 2.53866 0.00029 0.00048 0.00171 0.00219 2.54084 R5 2.65097 0.00026 0.00044 0.00151 0.00195 2.65292 R6 1.84531 0.00039 0.00017 0.00268 0.00286 1.84816 R7 2.55246 -0.00028 0.00029 -0.00127 -0.00099 2.55148 R8 2.54437 -0.00007 -0.00048 -0.00050 -0.00097 2.54339 R9 2.73137 -0.00002 0.00049 0.00099 0.00148 2.73286 R10 2.49738 0.00004 0.00005 0.00009 0.00014 2.49752 R11 2.56681 -0.00005 0.00007 0.00002 0.00009 2.56690 R12 2.49730 -0.00014 0.00067 -0.00019 0.00048 2.49778 R13 2.46470 0.00012 0.00008 0.00099 0.00107 2.46578 R14 2.60549 -0.00017 0.00008 -0.00007 0.00001 2.60551 R15 2.19787 -0.00009 0.00010 0.00006 0.00016 2.19802 R16 2.04439 -0.00004 0.00012 -0.00032 -0.00020 2.04420 R17 2.04285 0.00002 -0.00003 -0.00009 -0.00012 2.04273 R18 2.93817 -0.00033 -0.00005 -0.00117 -0.00122 2.93695 R19 2.06191 0.00016 -0.00017 0.00030 0.00013 2.06204 R20 2.06195 0.00015 -0.00008 0.00000 -0.00008 2.06188 R21 2.96091 -0.00043 -0.00038 -0.00067 -0.00106 2.95985 R22 2.88197 -0.00007 0.00025 -0.00166 -0.00141 2.88055 R23 2.89947 0.00007 -0.00000 0.00026 0.00025 2.89972 R24 2.84333 -0.00037 -0.00011 0.00001 -0.00011 2.84323 R25 2.06637 -0.00003 -0.00015 -0.00012 -0.00027 2.06610 R26 2.06423 0.00003 0.00006 0.00007 0.00013 2.06435 R27 2.06542 0.00006 -0.00010 0.00024 0.00015 2.06557 R28 2.06509 -0.00007 0.00001 -0.00020 -0.00019 2.06490 R29 2.59221 0.00009 0.00006 -0.00009 -0.00003 2.59218 R30 2.04201 -0.00003 0.00006 -0.00014 -0.00008 2.04193 R31 2.77712 -0.00003 -0.00004 0.00014 0.00009 2.77722 R32 2.70066 0.00014 -0.00020 0.00026 0.00006 2.70072 R33 2.65157 -0.00015 0.00022 -0.00028 -0.00006 2.65152 R34 2.65069 -0.00026 0.00026 -0.00055 -0.00029 2.65040 R35 2.61752 0.00012 -0.00004 0.00046 0.00042 2.61794 R36 2.05058 0.00000 -0.00006 -0.00010 -0.00017 2.05041 R37 2.65112 -0.00022 0.00022 -0.00065 -0.00042 2.65069 R38 2.04979 -0.00002 -0.00001 -0.00018 -0.00019 2.04960 R39 2.64911 -0.00012 0.00018 -0.00028 -0.00010 2.64901 R40 2.61929 0.00015 -0.00006 0.00055 0.00049 2.61978 R41 2.05005 -0.00005 0.00001 -0.00026 -0.00025 2.04980 R42 2.04882 0.00002 -0.00000 0.00000 -0.00000 2.04882 R43 2.63813 -0.00009 0.00014 -0.00043 -0.00029 2.63784 R44 2.63917 0.00006 0.00002 0.00018 0.00020 2.63937 R45 2.62070 -0.00008 -0.00001 -0.00050 -0.00051 2.62019 R46 2.04614 -0.00000 -0.00002 0.00012 0.00010 2.04624 R47 2.62047 -0.00014 -0.00002 -0.00046 -0.00048 2.61999 R48 2.62899 0.00010 -0.00003 0.00041 0.00038 2.62937 R49 2.04889 -0.00003 0.00002 -0.00014 -0.00012 2.04877 R50 2.61857 -0.00003 0.00005 0.00008 0.00012 2.61869 R51 2.04930 0.00001 -0.00002 -0.00001 -0.00003 2.04927 A1 1.56405 -0.00013 0.00004 0.00002 0.00005 1.56410 A2 1.85727 0.00026 -0.00075 -0.00171 -0.00246 1.85481 A3 1.91256 0.00028 -0.00032 0.00272 0.00240 1.91496 A4 2.10700 0.00016 0.00067 0.00082 0.00148 2.10848 A5 2.26292 -0.00044 -0.00034 -0.00338 -0.00373 2.25919 A6 1.78833 -0.00041 0.00088 -0.00454 -0.00366 1.78467 A7 1.78567 -0.00031 0.00060 -0.00365 -0.00306 1.78261 A8 1.96123 -0.00007 -0.00037 0.00074 0.00037 1.96160 A9 2.00969 0.00041 -0.00101 0.00493 0.00392 2.01361 A10 2.12204 -0.00022 0.00050 -0.00273 -0.00223 2.11981 A11 2.15142 -0.00019 0.00051 -0.00219 -0.00169 2.14974 A12 1.92851 0.00004 -0.00015 0.00055 0.00040 1.92891 A13 2.14538 0.00007 -0.00016 0.00097 0.00080 2.14618 A14 2.20922 -0.00011 0.00033 -0.00154 -0.00122 2.20800 A15 1.96777 0.00024 -0.00039 0.00220 0.00181 1.96958 A16 1.90228 -0.00016 -0.00032 -0.00250 -0.00282 1.89946 A17 1.85565 -0.00000 0.00067 -0.00034 0.00033 1.85597 A18 1.92832 -0.00003 0.00016 0.00127 0.00143 1.92975 A19 1.91250 -0.00012 0.00018 -0.00153 -0.00135 1.91115 A20 1.89475 0.00007 -0.00029 0.00081 0.00052 1.89527 A21 1.91921 0.00013 -0.00022 -0.00148 -0.00171 1.91750 A22 1.92511 -0.00015 -0.00091 0.00212 0.00120 1.92631 A23 1.87060 -0.00002 0.00078 -0.00074 0.00004 1.87064 A24 1.90831 -0.00022 -0.00040 -0.00057 -0.00097 1.90734 A25 1.91409 -0.00010 0.00003 0.00082 0.00085 1.91494 A26 1.92629 0.00036 0.00077 -0.00016 0.00061 1.92690 A27 1.94541 0.00033 0.00007 0.00144 0.00151 1.94691 A28 1.92964 -0.00048 -0.00126 0.00007 -0.00119 1.92845 A29 1.88476 0.00006 0.00061 -0.00051 0.00010 1.88486 A30 1.91243 0.00002 0.00011 -0.00108 -0.00098 1.91145 A31 1.90174 -0.00007 0.00015 -0.00015 -0.00000 1.90174 A32 1.88860 0.00014 0.00038 0.00020 0.00058 1.88918 A33 1.92369 0.00003 0.00031 0.00082 0.00113 1.92482 A34 1.92666 0.00001 -0.00035 -0.00012 -0.00047 1.92619 A35 1.93058 0.00003 0.00011 -0.00015 -0.00005 1.93054 A36 1.89711 -0.00004 -0.00011 -0.00050 -0.00060 1.89650 A37 1.89568 -0.00003 0.00020 0.00012 0.00031 1.89599 A38 1.88925 -0.00002 -0.00014 -0.00021 -0.00035 1.88890 A39 1.98120 0.00019 0.00021 -0.00002 0.00017 1.98136 A40 2.13850 0.00039 0.00042 0.00253 0.00293 2.14143 A41 2.16313 -0.00059 -0.00053 -0.00254 -0.00309 2.16004 A42 1.92790 0.00012 -0.00010 0.00085 0.00074 1.92865 A43 2.10727 -0.00012 -0.00013 -0.00121 -0.00135 2.10593 A44 2.24769 0.00001 0.00025 0.00045 0.00070 2.24839 A45 1.99031 -0.00011 0.00024 -0.00161 -0.00137 1.98894 A46 2.08843 0.00000 -0.00011 0.00099 0.00087 2.08931 A47 2.20433 0.00011 -0.00012 0.00062 0.00050 2.20483 A48 2.11554 0.00003 -0.00014 -0.00038 -0.00052 2.11502 A49 2.09308 0.00003 -0.00007 0.00077 0.00070 2.09378 A50 2.07457 -0.00006 0.00020 -0.00038 -0.00018 2.07439 A51 2.10872 0.00005 -0.00012 0.00030 0.00018 2.10890 A52 2.09835 -0.00005 0.00024 -0.00012 0.00012 2.09847 A53 2.07595 -0.00000 -0.00011 -0.00017 -0.00029 2.07566 A54 2.09058 0.00004 -0.00021 -0.00002 -0.00023 2.09034 A55 2.09967 0.00002 -0.00023 -0.00010 -0.00034 2.09933 A56 2.09290 -0.00005 0.00045 0.00012 0.00057 2.09347 A57 2.09393 0.00004 -0.00017 0.00011 -0.00006 2.09387 A58 2.09598 0.00007 -0.00028 -0.00002 -0.00029 2.09568 A59 2.09327 -0.00011 0.00045 -0.00010 0.00035 2.09362 A60 2.09044 0.00007 -0.00033 0.00001 -0.00032 2.09012 A61 2.09299 -0.00006 0.00044 0.00009 0.00053 2.09353 A62 2.09974 -0.00001 -0.00011 -0.00010 -0.00021 2.09953 A63 2.10873 0.00001 0.00001 0.00020 0.00022 2.10895 A64 2.08242 -0.00002 0.00025 0.00046 0.00071 2.08313 A65 2.09200 0.00001 -0.00026 -0.00066 -0.00092 2.09108 A66 2.10001 -0.00011 0.00032 -0.00094 -0.00063 2.09938 A67 2.14133 0.00007 -0.00009 0.00042 0.00031 2.14165 A68 2.04178 0.00004 -0.00020 0.00048 0.00028 2.04205 A69 2.09539 -0.00003 0.00003 -0.00054 -0.00052 2.09487 A70 2.08622 0.00004 0.00020 0.00068 0.00088 2.08710 A71 2.10158 -0.00001 -0.00022 -0.00014 -0.00036 2.10122 A72 2.07076 -0.00007 -0.00018 -0.00083 -0.00101 2.06975 A73 2.07636 -0.00003 0.00004 -0.00008 -0.00005 2.07631 A74 2.13606 0.00011 0.00014 0.00092 0.00106 2.13712 A75 2.06287 -0.00007 -0.00013 -0.00062 -0.00075 2.06212 A76 2.09994 0.00007 0.00028 0.00114 0.00141 2.10136 A77 2.12037 -0.00001 -0.00014 -0.00052 -0.00066 2.11971 A78 2.08234 0.00002 0.00002 0.00021 0.00023 2.08258 A79 2.11983 -0.00002 -0.00017 -0.00054 -0.00071 2.11912 A80 2.08101 0.00000 0.00015 0.00033 0.00048 2.08149 A81 2.08345 0.00003 -0.00015 -0.00007 -0.00022 2.08323 A82 2.05180 0.00004 0.00000 0.00052 0.00052 2.05232 A83 2.14793 -0.00007 0.00015 -0.00045 -0.00030 2.14763 A84 3.13970 0.00011 0.00066 0.00379 0.00445 3.14415 A85 3.14446 -0.00012 -0.00088 -0.00203 -0.00290 3.14156 D1 0.00284 -0.00012 -0.00046 -0.00294 -0.00340 -0.00056 D2 3.11675 -0.00003 0.00102 -0.00430 -0.00329 3.11346 D3 0.00520 0.00010 0.00030 0.00359 0.00389 0.00909 D4 -3.11143 0.00003 -0.00015 0.00005 -0.00009 -3.11152 D5 1.24321 0.00017 0.00432 0.02340 0.02773 1.27093 D6 -0.86279 0.00045 0.00556 0.02370 0.02927 -0.83352 D7 -2.96040 0.00012 0.00469 0.02313 0.02782 -2.93258 D8 0.00273 0.00003 -0.00002 0.00032 0.00030 0.00303 D9 3.10788 0.00004 -0.00009 0.00425 0.00419 3.11206 D10 -0.00428 -0.00001 0.00023 -0.00051 -0.00028 -0.00456 D11 -3.13394 -0.00002 0.00046 0.00134 0.00180 -3.13214 D12 -3.10517 -0.00005 0.00023 -0.00502 -0.00477 -3.10994 D13 0.04835 -0.00006 0.00047 -0.00317 -0.00269 0.04566 D14 -1.58084 0.00005 0.00056 0.00902 0.00958 -1.57126 D15 2.55444 0.00004 0.00086 0.00770 0.00856 2.56300 D16 0.51513 0.00004 0.00099 0.00819 0.00919 0.52431 D17 1.51615 0.00009 0.00051 0.01399 0.01450 1.53065 D18 -0.63176 0.00008 0.00081 0.01267 0.01348 -0.61828 D19 -2.67107 0.00008 0.00094 0.01316 0.01411 -2.65696 D20 -0.00040 -0.00004 -0.00019 -0.00005 -0.00024 -0.00063 D21 3.13294 0.00001 -0.00002 0.00050 0.00048 3.13342 D22 -0.00205 0.00003 0.00032 -0.00023 0.00008 -0.00197 D23 -3.13523 -0.00001 0.00015 -0.00079 -0.00064 -3.13588 D24 0.00371 -0.00002 -0.00031 0.00042 0.00011 0.00382 D25 3.13283 -0.00000 -0.00055 -0.00149 -0.00204 3.13079 D26 -0.01010 0.00010 0.00048 0.00143 0.00191 -0.00820 D27 -3.12357 -0.00001 -0.00100 0.00271 0.00169 -3.12188 D28 0.01442 -0.00002 -0.00025 0.00143 0.00118 0.01560 D29 3.14119 -0.00002 -0.00000 0.00149 0.00149 -3.14051 D30 0.91340 0.00011 0.00632 -0.01309 -0.00677 0.90663 D31 3.02949 -0.00013 0.00478 -0.01175 -0.00697 3.02251 D32 -1.13936 0.00012 0.00549 -0.01180 -0.00631 -1.14567 D33 3.04672 0.00005 0.00575 -0.01384 -0.00809 3.03863 D34 -1.12038 -0.00019 0.00420 -0.01250 -0.00830 -1.12868 D35 0.99396 0.00005 0.00492 -0.01255 -0.00763 0.98633 D36 -1.14954 0.00005 0.00561 -0.01302 -0.00741 -1.15695 D37 0.96655 -0.00019 0.00406 -0.01169 -0.00762 0.95893 D38 3.08089 0.00005 0.00478 -0.01173 -0.00695 3.07394 D39 -1.05624 0.00008 -0.00183 0.00474 0.00291 -1.05332 D40 1.07547 -0.00000 -0.00255 0.00441 0.00186 1.07733 D41 3.13860 -0.00007 -0.00244 0.00439 0.00195 3.14054 D42 3.11444 0.00015 -0.00070 0.00559 0.00489 3.11933 D43 -1.03704 0.00007 -0.00142 0.00526 0.00384 -1.03320 D44 1.02609 -0.00000 -0.00131 0.00524 0.00393 1.03001 D45 1.00752 0.00018 -0.00096 0.00504 0.00408 1.01160 D46 3.13923 0.00010 -0.00168 0.00471 0.00303 -3.14093 D47 -1.08084 0.00003 -0.00157 0.00469 0.00312 -1.07772 D48 -0.02180 0.00007 0.00310 0.01612 0.01922 -0.00258 D49 3.13242 0.00017 0.00304 0.01994 0.02298 -3.12778 D50 2.06107 0.00016 0.00330 0.01437 0.01767 2.07874 D51 -1.06790 0.00026 0.00324 0.01819 0.02143 -1.04647 D52 -2.11866 0.00005 0.00330 0.01409 0.01740 -2.10126 D53 1.03557 0.00016 0.00324 0.01791 0.02115 1.05672 D54 1.00842 -0.00020 -0.00007 -0.00033 -0.00039 1.00803 D55 3.10435 -0.00022 -0.00022 -0.00049 -0.00072 3.10363 D56 -1.08825 -0.00021 -0.00057 -0.00092 -0.00149 -1.08974 D57 -1.13318 0.00017 0.00142 -0.00064 0.00079 -1.13240 D58 0.96275 0.00015 0.00127 -0.00080 0.00046 0.96321 D59 3.05333 0.00016 0.00093 -0.00123 -0.00031 3.05302 D60 3.08669 0.00003 0.00082 -0.00017 0.00065 3.08734 D61 -1.10056 0.00001 0.00067 -0.00034 0.00033 -1.10024 D62 0.99002 0.00002 0.00033 -0.00076 -0.00044 0.98958 D63 2.37361 -0.00008 0.00248 0.00444 0.00692 2.38053 D64 -0.79857 0.00004 0.00411 0.00300 0.00710 -0.79147 D65 -1.75863 0.00002 0.00177 0.00557 0.00735 -1.75128 D66 1.35237 0.00014 0.00340 0.00413 0.00753 1.35990 D67 0.31284 0.00004 0.00223 0.00490 0.00713 0.31996 D68 -2.85935 0.00016 0.00386 0.00345 0.00731 -2.85204 D69 -0.01200 -0.00007 -0.00010 -0.00361 -0.00371 -0.01570 D70 -3.13761 -0.00007 -0.00036 -0.00368 -0.00404 3.14153 D71 3.10208 0.00001 0.00038 0.00026 0.00064 3.10272 D72 -0.02354 0.00001 0.00011 0.00019 0.00031 -0.02323 D73 2.85882 0.00003 0.00012 0.00212 0.00224 2.86105 D74 -0.28460 0.00003 0.00030 0.00286 0.00316 -0.28144 D75 -0.29957 0.00002 0.00040 0.00217 0.00257 -0.29700 D76 2.84020 0.00003 0.00058 0.00291 0.00350 2.84370 D77 3.12848 0.00001 0.00023 0.00155 0.00178 3.13025 D78 -0.03258 0.00001 0.00054 0.00152 0.00206 -0.03052 D79 -0.01131 0.00000 0.00005 0.00082 0.00086 -0.01045 D80 3.11082 0.00000 0.00036 0.00078 0.00114 3.11196 D81 -3.13176 -0.00001 -0.00026 -0.00137 -0.00164 -3.13339 D82 0.00143 -0.00000 -0.00035 -0.00139 -0.00175 -0.00032 D83 0.00805 -0.00000 -0.00009 -0.00065 -0.00074 0.00732 D84 3.14124 0.00000 -0.00018 -0.00067 -0.00085 3.14039 D85 0.00667 -0.00000 0.00005 -0.00032 -0.00027 0.00641 D86 3.13849 -0.00000 0.00015 -0.00042 -0.00028 3.13820 D87 -3.11570 -0.00000 -0.00027 -0.00028 -0.00055 -3.11624 D88 0.01611 -0.00000 -0.00017 -0.00039 -0.00056 0.01555 D89 3.13966 -0.00000 -0.00009 -0.00081 -0.00090 3.13876 D90 0.00135 0.00000 -0.00011 -0.00036 -0.00047 0.00088 D91 0.00781 -0.00000 -0.00018 -0.00070 -0.00088 0.00693 D92 -3.13050 0.00000 -0.00020 -0.00025 -0.00045 -3.13095 D93 3.14032 0.00000 0.00005 0.00098 0.00103 3.14135 D94 0.00239 -0.00000 0.00020 0.00070 0.00090 0.00330 D95 -0.00455 -0.00000 0.00007 0.00053 0.00060 -0.00395 D96 3.14070 -0.00000 0.00022 0.00025 0.00047 3.14118 D97 -0.00022 0.00000 0.00002 -0.00001 0.00001 -0.00021 D98 -3.13337 -0.00001 0.00012 -0.00000 0.00012 -3.13325 D99 3.13769 0.00000 -0.00013 0.00026 0.00014 3.13783 D100 0.00455 -0.00000 -0.00003 0.00028 0.00024 0.00479 D101 -3.12799 0.00002 -0.00016 0.00131 0.00114 -3.12685 D102 0.01196 0.00005 0.00049 0.00275 0.00325 0.01521 D103 0.00167 -0.00008 -0.00010 -0.00230 -0.00240 -0.00073 D104 -3.14156 -0.00004 0.00056 -0.00086 -0.00030 3.14133 D105 -0.01228 0.00009 0.00042 0.00170 0.00211 -0.01017 D106 3.12767 -0.00002 0.00014 -0.00080 -0.00067 3.12700 D107 3.14155 0.00018 0.00034 0.00541 0.00576 -3.13588 D108 -0.00169 0.00008 0.00006 0.00291 0.00298 0.00129 D109 3.14079 0.00003 -0.00004 0.00068 0.00063 3.14143 D110 -0.00065 0.00002 0.00007 0.00013 0.00020 -0.00045 D111 0.00085 -0.00000 -0.00072 -0.00078 -0.00149 -0.00064 D112 -3.14059 -0.00001 -0.00061 -0.00133 -0.00193 3.14067 D113 3.14127 0.00003 0.00012 0.00103 0.00115 -3.14076 D114 0.00001 -0.00001 0.00014 -0.00029 -0.00014 -0.00013 D115 -0.00048 0.00003 0.00001 0.00158 0.00159 0.00111 D116 3.14145 -0.00001 0.00003 0.00026 0.00029 -3.14144 D117 0.00050 -0.00004 -0.00005 -0.00101 -0.00106 -0.00057 D118 -3.13980 -0.00006 -0.00012 -0.00211 -0.00223 3.14115 D119 -3.14143 0.00001 -0.00008 0.00032 0.00024 -3.14119 D120 0.00145 -0.00002 -0.00015 -0.00078 -0.00092 0.00053 D121 3.14058 -0.00013 -0.00026 -0.00372 -0.00398 3.13660 D122 0.00061 -0.00002 0.00002 -0.00126 -0.00125 -0.00064 D123 -0.00228 -0.00010 -0.00019 -0.00265 -0.00284 -0.00512 D124 3.14093 0.00001 0.00008 -0.00019 -0.00011 3.14083 Item Value Threshold Converged? Maximum Force 0.000585 0.000002 NO RMS Force 0.000135 0.000001 NO Maximum Displacement 0.085859 0.000006 NO RMS Displacement 0.021265 0.000004 NO Predicted change in Energy=-3.351830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975510 7.942964 6.679312 2 9 0 -1.991881 10.842922 2.805043 3 9 0 2.361044 9.349813 -0.064154 4 8 0 1.079187 8.421378 4.458238 5 7 0 1.120353 11.187174 5.107176 6 7 0 2.110191 10.903288 5.980460 7 7 0 2.726411 12.590709 4.600908 8 7 0 -0.489020 7.383460 6.486488 9 7 0 3.784040 4.262536 11.988329 10 6 0 3.045996 11.770394 5.635339 11 6 0 1.505159 12.188594 4.294436 12 6 0 -0.110677 10.428265 5.110684 13 6 0 -0.059484 9.190895 4.171681 14 6 0 -1.357997 8.337613 4.369218 15 6 0 -1.376084 7.115703 3.441209 16 6 0 -1.478258 7.884790 5.798981 17 6 0 -2.191024 7.248080 8.036801 18 6 0 -0.865547 7.024551 7.763371 19 6 0 2.994197 4.733183 11.275908 20 6 0 0.126145 6.442700 8.678707 21 6 0 -0.112170 6.374168 10.059743 22 6 0 0.822040 5.812046 10.914423 23 6 0 2.025916 5.310836 10.397700 24 6 0 2.279806 5.381183 9.020882 25 6 0 1.335800 5.942612 8.174980 26 6 0 0.059855 9.649346 2.722840 27 6 0 1.168971 9.284132 1.958004 28 6 0 1.280582 9.718661 0.646048 29 6 0 0.320910 10.516843 0.042604 30 6 0 -0.789751 10.889336 0.793395 31 6 0 -0.899349 10.454644 2.104630 32 1 0 3.993184 11.815741 6.155863 33 1 0 0.870918 12.592671 3.517941 34 1 0 0.902201 7.977236 5.311412 35 1 0 -2.217660 8.972267 4.137752 36 1 0 -2.743051 7.027852 8.939208 37 1 0 -1.028315 6.779155 10.476823 38 1 0 0.629994 5.766516 11.980913 39 1 0 3.210967 4.993916 8.621443 40 1 0 1.527908 5.990433 7.109018 41 1 0 1.938403 8.660647 2.395898 42 1 0 0.441840 10.837549 -0.985956 43 1 0 -1.572010 11.512692 0.374496 44 1 0 -0.932496 11.088878 4.829811 45 1 0 -0.265217 10.098767 6.139297 46 1 0 -0.495233 6.493859 3.616621 47 1 0 -2.270573 6.514050 3.621946 48 1 0 -1.380068 7.427967 2.394086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938344 0.000000 3 F 8.713918 5.423063 0.000000 4 O 4.647861 4.245984 4.791365 0.000000 5 N 5.456428 3.886428 5.626532 2.841205 0.000000 6 N 5.925898 5.187862 6.246085 3.088691 1.350183 7 N 7.644161 5.342487 5.692074 4.485200 2.192176 8 N 2.555945 5.270626 7.409475 2.765926 4.354403 9 N 9.350011 12.688399 13.159318 9.017453 10.119096 10 C 7.210938 5.852434 6.229976 4.058302 2.080193 11 C 6.617356 4.032172 5.271482 3.794759 1.345905 12 C 4.104215 3.004471 5.835359 2.422614 1.446165 13 C 4.043359 2.886356 4.881240 1.403867 2.500460 14 C 2.847566 3.020765 5.874572 2.440247 3.847961 15 C 3.705109 3.830936 5.589718 2.960995 5.058115 16 C 1.737852 4.240049 7.159810 2.937013 4.258770 17 C 1.714951 6.350892 9.527018 4.987687 5.921519 18 C 2.543738 6.358742 8.779970 4.081302 5.322275 19 C 8.189553 11.573479 12.260145 7.984402 9.122420 20 C 3.983545 7.638581 9.480702 4.757711 6.021156 21 C 4.699696 8.725465 10.838106 6.081715 7.015131 22 C 6.074402 9.949367 11.636730 6.968290 7.918656 23 C 6.765262 10.217392 11.219449 6.771188 7.958709 24 C 6.297937 9.312065 9.914359 5.612664 7.097250 25 C 4.982551 7.995168 8.974602 4.474853 6.079743 26 C 5.270564 2.375078 3.626642 2.357657 3.028965 27 C 6.423877 3.624677 2.348292 2.646426 3.679839 28 C 7.593925 4.078509 1.344557 4.031910 4.699348 29 C 7.844560 3.617512 2.352765 4.946087 5.170913 30 C 6.935609 2.343928 3.610128 4.797376 4.727147 31 C 5.616645 1.354609 4.068714 3.686224 3.692030 32 H 7.989686 6.927869 6.887183 4.784873 3.122178 33 H 6.812419 3.430081 5.056481 4.281030 2.136190 34 H 4.112051 4.782233 5.736628 0.978005 3.223819 35 H 2.844877 2.307908 6.226001 3.357885 4.121642 36 H 2.449203 7.262712 10.606781 6.052314 6.849111 37 H 4.423472 8.734922 11.366980 6.584970 7.271899 38 H 6.770787 10.809288 12.685433 7.990038 8.767682 39 H 7.123289 9.752487 9.753759 5.798643 7.421401 40 H 4.927250 7.379685 7.964543 3.624566 5.583869 41 H 6.558143 4.514073 2.589485 2.246942 3.795204 42 H 8.877682 4.504964 2.597387 5.990271 6.140756 43 H 7.379938 2.555865 4.509919 5.767323 5.454635 44 H 4.182265 2.298363 6.150011 3.361620 2.073833 45 H 3.504967 3.827843 6.777978 2.728922 2.041987 46 H 4.199018 4.670434 5.464696 2.627250 5.182575 47 H 3.447640 4.414083 6.563594 3.944386 5.961744 48 H 4.601501 3.493582 4.871587 3.360881 5.267315 6 7 8 9 10 6 N 0.000000 7 N 2.265012 0.000000 8 N 4.404674 6.403893 0.000000 9 N 9.110206 11.182621 7.633444 0.000000 10 C 1.321632 1.358344 5.697893 9.862713 0.000000 11 C 2.204711 1.321771 5.645454 11.278815 2.084968 12 C 2.431957 3.603485 3.362561 10.024322 3.470037 13 C 3.303250 4.416354 2.968106 10.008065 4.294196 14 C 4.605119 5.901262 2.479589 10.054733 5.725575 15 C 5.740010 6.939096 3.183127 10.383674 6.784920 16 C 4.692679 6.423418 1.304833 8.894972 5.966035 17 C 6.007457 8.033070 2.306212 7.760762 7.324255 18 C 5.203690 7.340671 1.378774 6.862773 6.507819 19 C 8.178841 10.313488 6.488090 1.163144 9.018927 20 C 5.577977 7.822266 2.463591 5.393228 6.794994 21 C 6.487863 8.746531 3.732136 4.833103 7.659544 22 C 7.205836 9.457133 4.877995 3.511082 8.265387 23 C 7.127036 9.332204 5.090998 2.592302 8.089903 24 C 6.306075 8.468346 4.254253 3.509961 7.271242 25 C 5.479408 7.674958 2.873503 4.833028 6.583129 26 C 4.048251 4.391956 4.427251 11.346213 4.679587 27 C 4.437084 4.510434 5.183498 11.517917 4.819493 28 C 5.526984 5.097058 6.534172 12.832924 5.676207 29 C 6.213614 5.555672 7.210944 13.921564 6.346351 30 C 5.942685 5.454835 6.692751 13.789873 6.239683 31 C 4.927542 4.892884 5.366677 12.568366 5.455534 32 H 2.099761 2.150156 6.312256 9.545277 1.081742 33 H 3.233235 2.148413 6.147973 12.232125 3.144913 34 H 3.235529 5.011656 1.915429 8.166101 4.369077 35 H 5.084753 6.144223 3.321003 10.946850 6.146410 36 H 6.879473 8.926434 3.350066 7.716672 8.180484 37 H 6.861194 9.077362 4.071706 5.637090 8.059308 38 H 8.036346 10.267865 5.835701 3.494283 9.063660 39 H 6.565606 8.608761 4.894677 3.492742 7.407070 40 H 5.074332 7.161750 2.529045 5.646542 6.155020 41 H 4.231789 4.574758 4.925091 10.712818 4.625069 42 H 7.163705 6.285371 8.284604 14.924247 7.175889 43 H 6.734747 6.123815 7.455191 14.701468 7.004917 44 H 3.258279 3.961754 4.083059 10.958514 4.116034 45 H 2.512976 4.186437 2.746547 9.201589 3.743319 46 H 5.640836 6.965586 3.004591 9.663150 6.667634 47 H 6.634689 7.928052 3.483592 10.569958 7.742662 48 H 6.092770 6.956086 4.188520 11.346252 6.996602 11 12 13 14 15 11 C 0.000000 12 C 2.525063 0.000000 13 C 3.383693 1.554166 0.000000 14 C 4.799303 2.544878 1.566285 0.000000 15 C 5.896082 3.919371 2.563873 1.534468 0.000000 16 C 5.448592 2.968719 2.523279 1.504571 2.482141 17 C 7.216352 4.796204 4.822566 3.915633 4.669166 18 C 6.657409 4.380850 4.271185 3.672453 4.353164 19 C 10.321886 8.948977 8.925592 8.923893 9.282147 20 C 7.357908 5.354587 5.282075 4.936099 5.490083 21 C 8.346380 6.397569 6.527327 6.147299 6.778816 22 C 9.216900 7.474144 7.593305 7.346480 7.898114 23 C 9.210025 7.661961 7.626734 7.546844 7.951347 24 C 8.323473 6.817411 6.595523 6.603944 6.892521 25 C 7.355243 5.621680 5.340839 5.241794 5.580237 26 C 3.317619 2.517458 1.524322 2.538012 2.999553 27 C 3.742705 3.589698 2.533409 3.618759 3.657770 28 C 4.411547 4.729917 3.808465 4.767745 4.652547 29 C 4.719669 5.087195 4.353403 5.127120 5.098829 30 C 4.383147 4.394624 3.851079 4.429527 4.647044 31 C 3.685579 3.107903 2.564203 3.133774 3.627981 32 H 3.129567 4.456362 5.220240 6.627565 7.634706 33 H 1.080965 2.860946 3.586796 4.878345 5.920480 34 H 4.374167 2.659654 1.922704 2.475095 3.070909 35 H 4.922265 2.739691 2.169487 1.093335 2.154124 36 H 8.139683 5.757586 5.882992 4.951632 5.666066 37 H 8.596652 6.553892 6.819819 6.311919 7.052238 38 H 10.054398 8.335499 8.554873 8.276506 8.875314 39 H 8.567156 7.272613 6.936199 7.080760 7.237254 40 H 6.807318 5.135431 4.625010 4.619979 4.811676 41 H 4.029709 3.833180 2.725091 3.855463 3.803335 42 H 5.553244 6.135292 5.437281 6.177943 6.062737 43 H 5.029090 5.073752 4.700755 5.107322 5.364386 44 H 2.727299 1.091185 2.190348 2.821818 4.232151 45 H 3.302290 1.091098 2.176711 2.725622 4.172814 46 H 6.073796 4.226068 2.787825 2.170297 1.092409 47 H 6.849003 4.711961 3.515199 2.171772 1.093052 48 H 5.882128 4.241821 2.830494 2.174646 1.092699 16 17 18 19 20 16 C 0.000000 17 C 2.433366 0.000000 18 C 2.230304 1.371720 0.000000 19 C 7.741590 6.610827 5.699641 0.000000 20 C 3.598133 2.535735 1.469641 4.230085 0.000000 21 C 4.722528 3.029463 2.502779 3.717715 1.403122 22 C 5.979581 4.406978 3.774553 2.452117 2.424958 23 C 6.328720 5.206663 4.270489 1.429160 2.800926 24 C 5.547228 4.943889 3.765002 2.452631 2.425316 25 C 4.163695 3.763220 2.487156 3.718703 1.402531 26 C 3.865500 6.250657 5.757853 10.292424 6.764564 27 C 4.870224 7.237875 6.553415 10.529288 7.370826 28 C 6.125929 8.531064 7.906984 11.865302 8.751472 29 C 6.580318 8.994543 8.556519 12.914499 9.550856 30 C 5.878540 8.227348 7.970124 12.731833 9.098879 31 C 4.537347 6.865940 6.617253 11.489437 7.769545 32 H 6.746586 7.914915 7.010482 8.796333 7.084370 33 H 5.734624 7.639387 7.214080 11.245706 8.062899 34 H 2.431636 4.186579 3.169328 7.104613 3.780970 35 H 2.118726 4.263345 4.332080 9.802375 5.701965 36 H 3.492144 1.080543 2.215315 6.606185 2.939821 37 H 4.827741 2.743262 2.729383 4.583137 2.163146 38 H 6.866448 5.070424 4.648329 2.674746 3.408174 39 H 6.189691 5.882564 4.634408 2.676033 3.408575 40 H 3.787060 4.033969 2.688160 4.592782 2.152535 41 H 4.884312 7.132131 6.272855 9.766998 6.904872 42 H 7.644667 10.061133 9.633221 13.933094 10.621680 43 H 6.526523 8.790962 8.673983 13.625446 9.876663 44 H 3.391656 5.159497 5.012884 9.867418 6.125495 45 H 2.547347 3.928826 3.528288 8.111599 4.468623 46 H 2.768342 4.794011 4.196939 8.598882 5.100338 47 H 2.691872 4.476167 4.402966 9.458987 5.596444 48 H 3.436806 5.703528 5.408945 10.260741 6.537269 21 22 23 24 25 21 C 0.000000 22 C 1.385355 0.000000 23 C 2.411701 1.402687 0.000000 24 C 2.790484 2.428213 1.401798 0.000000 25 C 2.415613 2.790259 2.411615 1.386326 0.000000 26 C 8.036574 9.077876 9.032804 7.925322 6.715188 27 C 8.703297 9.612137 9.367492 8.145625 7.060055 28 C 10.086776 10.995974 10.727496 9.484198 8.422970 29 C 10.848612 11.856757 11.714844 10.527191 9.385581 30 C 10.330105 11.437306 11.458199 10.365977 9.136512 31 C 8.975175 10.105907 10.187785 9.147764 7.886918 32 H 7.855249 8.291225 8.011062 7.248968 6.755159 33 H 9.079175 10.034302 10.084157 9.180026 8.131877 34 H 5.113259 6.007346 5.851731 4.732595 3.539453 35 H 6.800969 8.071558 8.402438 7.547718 6.172933 36 H 2.933332 4.253180 5.274314 5.286519 4.289384 37 H 1.085031 2.133216 3.389772 3.875275 3.404016 38 H 2.147311 1.084599 2.159353 3.410593 3.874829 39 H 3.875183 3.410874 2.158674 1.084706 2.148396 40 H 3.397630 3.874426 3.394893 2.142839 1.084190 41 H 8.256353 9.051302 8.675122 7.400125 6.414721 42 H 11.926281 12.923593 12.753097 11.544993 10.425082 43 H 11.060722 12.219612 12.323665 11.277938 10.016422 44 H 7.088979 8.242928 8.552156 7.775715 6.543652 45 H 5.409802 6.508452 6.804967 6.085744 4.897029 46 H 6.455608 7.447012 7.330673 6.176158 4.943197 47 H 6.791429 7.952188 8.112854 7.151074 5.836317 48 H 7.840940 8.947436 8.952140 7.842093 6.557511 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.409989 1.386544 0.000000 29 C 2.829199 2.430544 1.386437 0.000000 30 C 2.445847 2.787398 2.382954 1.391404 0.000000 31 C 1.396696 2.381080 2.724193 2.396841 1.385751 32 H 5.652432 5.657494 6.489532 7.248770 7.245050 33 H 3.154864 3.669968 4.083568 4.085283 3.616949 34 H 3.194715 3.608946 4.994133 5.877741 5.635203 35 H 2.765409 4.039534 4.998680 5.059673 4.110816 36 H 7.305596 8.314560 9.602426 10.035461 9.223921 37 H 8.339446 9.147308 10.517407 11.165287 10.522323 38 H 10.055513 10.635921 12.021726 12.852407 12.386264 39 H 8.148377 8.183955 9.468714 10.604321 10.584898 40 H 5.897574 6.124559 7.465309 8.478174 8.322133 41 H 2.147874 1.082825 2.148046 3.405839 3.870129 42 H 3.913171 3.407158 2.149147 1.084165 2.164622 43 H 3.413175 3.871299 3.380764 2.164489 1.084425 44 H 2.737944 3.990056 4.927381 4.981525 4.043865 45 H 3.461188 4.494856 5.719245 6.139055 5.429439 46 H 3.326269 3.647767 4.730452 5.442801 5.232358 47 H 4.008661 4.719377 5.633490 5.962367 5.416333 48 H 2.667580 3.183255 3.921986 4.238390 3.858985 31 32 33 34 35 31 C 0.000000 32 H 6.496303 0.000000 33 H 3.114876 4.160624 0.000000 34 H 4.434703 5.000140 4.951743 0.000000 35 H 2.840594 7.122689 4.799042 3.478663 0.000000 36 H 7.864706 8.720536 8.568437 5.229731 5.206799 37 H 9.144368 8.321860 9.264453 5.643027 6.812349 38 H 11.038950 9.046291 10.875492 7.031616 8.938744 39 H 9.443681 7.295770 9.447891 5.018655 8.087073 40 H 7.131946 6.396898 7.544336 2.751414 5.634628 41 H 3.369881 5.321097 4.226028 3.168752 4.517082 42 H 3.390741 8.035825 4.852798 6.931823 6.066680 43 H 2.136657 8.030406 4.124985 6.557005 4.586145 44 H 2.798207 5.152578 2.689739 3.644224 2.571116 45 H 4.099672 4.591541 3.792343 2.559131 3.014501 46 H 4.258784 7.410537 6.250728 2.650574 3.062815 47 H 4.439683 8.588558 6.843202 3.880941 2.512307 48 H 3.078254 7.891474 5.744924 3.744494 2.475236 36 37 38 39 40 36 H 0.000000 37 H 2.316555 0.000000 38 H 4.713849 2.457176 0.000000 39 H 6.299857 4.959942 4.306318 0.000000 40 H 4.760979 4.300984 4.959007 2.472481 0.000000 41 H 8.209564 8.811514 10.097547 7.336331 5.432499 42 H 11.098027 12.248560 13.924456 11.580943 9.497509 43 H 9.738553 11.169556 13.136830 11.549176 9.244384 44 H 6.054518 7.104339 9.050259 8.288143 6.102664 45 H 4.838355 5.515095 7.327639 6.656156 4.586291 46 H 5.802393 6.886794 8.470923 6.405778 4.067354 47 H 5.362882 6.971573 8.879439 7.573181 5.182886 48 H 6.697494 8.116361 9.935191 8.110621 5.723059 41 42 43 44 45 41 H 0.000000 42 H 4.291333 0.000000 43 H 4.954112 2.522348 0.000000 44 H 4.479096 5.981230 4.520888 0.000000 45 H 4.575715 7.198261 6.077814 1.772099 0.000000 46 H 3.479615 6.397614 6.071203 4.772549 4.405923 47 H 4.881245 6.876234 6.001695 4.917158 4.817542 48 H 3.540022 5.135103 4.560764 4.419880 4.733145 46 47 48 46 H 0.000000 47 H 1.775463 0.000000 48 H 1.774847 1.770842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296562 0.0724763 0.0655651 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.9520832934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.001838 -0.004886 0.009338 Rot= 1.000000 0.000271 -0.000127 0.000009 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3279 3020. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2086. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2792 367. Error on total polarization charges = 0.00891 SCF Done: E(RAPF) = -1794.20607781 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000098190 -0.000097458 -0.000041655 2 9 -0.000435179 -0.000173990 0.000037464 3 9 -0.000412312 0.000161274 0.000204541 4 8 -0.000814784 -0.000382864 0.000653616 5 7 -0.001241355 -0.000878453 -0.000304779 6 7 0.000133810 0.000770293 -0.000714710 7 7 -0.000313479 -0.000732641 0.000423796 8 7 -0.000071910 -0.000094913 -0.000227614 9 7 -0.000301465 0.000112769 -0.000093430 10 6 0.001293824 0.000224442 0.000554683 11 6 -0.000158006 0.000351320 0.000017655 12 6 0.000248084 0.000335561 0.000258744 13 6 0.000387466 0.000005423 0.000071175 14 6 0.000373068 -0.000007425 0.000110617 15 6 -0.000105217 -0.000013380 0.000021563 16 6 0.000089831 -0.000157789 0.000141107 17 6 -0.000048878 0.000190779 0.000205258 18 6 0.000009148 -0.000106079 -0.000278644 19 6 0.000489360 -0.000186455 0.000087468 20 6 0.000045220 -0.000005866 -0.000011613 21 6 0.000133876 -0.000097021 -0.000057409 22 6 -0.000096652 0.000079626 -0.000305612 23 6 -0.000013849 -0.000028050 0.000124472 24 6 -0.000307271 0.000124577 0.000054703 25 6 -0.000014528 -0.000012332 0.000053896 26 6 0.000086896 0.000176266 -0.000199745 27 6 -0.000064197 -0.000137434 -0.000090608 28 6 0.000443326 -0.000158825 -0.000394404 29 6 -0.000026961 0.000023697 0.000050803 30 6 0.000017155 -0.000042100 0.000058451 31 6 0.000299870 0.000044659 -0.000216587 32 1 0.000114751 0.000038144 0.000044163 33 1 -0.000058301 -0.000077070 -0.000107162 34 1 0.000418394 0.000379201 -0.000282853 35 1 -0.000103843 0.000263754 -0.000126683 36 1 0.000008216 0.000012106 0.000018656 37 1 -0.000047208 0.000053957 -0.000003416 38 1 0.000062347 -0.000035446 0.000046410 39 1 0.000047657 -0.000019817 0.000044344 40 1 -0.000042020 0.000040185 -0.000010471 41 1 -0.000049486 0.000114258 0.000045368 42 1 0.000052074 -0.000028934 0.000007444 43 1 -0.000043776 0.000006158 0.000030419 44 1 0.000047034 -0.000088534 -0.000024962 45 1 -0.000000014 0.000043312 0.000129134 46 1 0.000007167 0.000045677 -0.000007561 47 1 0.000002017 -0.000033106 0.000013278 48 1 0.000058290 -0.000001456 -0.000009312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293824 RMS 0.000276470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009889 RMS 0.000179766 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.62D-06 DEPred=-3.35D-05 R=-4.83D-02 Trust test=-4.83D-02 RLast= 8.41D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00242 0.00313 0.00598 0.00789 0.00805 Eigenvalues --- 0.01097 0.01167 0.01300 0.01493 0.01667 Eigenvalues --- 0.01698 0.01705 0.01790 0.01797 0.01987 Eigenvalues --- 0.02063 0.02069 0.02131 0.02138 0.02155 Eigenvalues --- 0.02171 0.02173 0.02174 0.02189 0.02204 Eigenvalues --- 0.02208 0.02212 0.02228 0.02236 0.02244 Eigenvalues --- 0.02255 0.02258 0.02261 0.02359 0.02465 Eigenvalues --- 0.02515 0.02543 0.02661 0.04195 0.04491 Eigenvalues --- 0.04986 0.05373 0.05453 0.05579 0.05614 Eigenvalues --- 0.05900 0.06606 0.07239 0.09611 0.12717 Eigenvalues --- 0.15691 0.15918 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16016 0.16353 0.16492 Eigenvalues --- 0.17348 0.18749 0.20706 0.21984 0.22025 Eigenvalues --- 0.22375 0.22967 0.23053 0.23523 0.23665 Eigenvalues --- 0.23835 0.24041 0.24575 0.24888 0.24978 Eigenvalues --- 0.24998 0.24999 0.25000 0.25021 0.25171 Eigenvalues --- 0.26126 0.27073 0.27689 0.29035 0.29387 Eigenvalues --- 0.30409 0.31533 0.33249 0.34386 0.34432 Eigenvalues --- 0.34493 0.34571 0.34607 0.34774 0.35319 Eigenvalues --- 0.35348 0.35414 0.35449 0.35456 0.35492 Eigenvalues --- 0.35499 0.35681 0.35807 0.35834 0.35949 Eigenvalues --- 0.36749 0.39171 0.40967 0.41621 0.42346 Eigenvalues --- 0.42887 0.43031 0.44988 0.45327 0.45374 Eigenvalues --- 0.46621 0.46637 0.46883 0.46965 0.47447 Eigenvalues --- 0.47677 0.47994 0.48089 0.49068 0.51940 Eigenvalues --- 0.52519 0.53600 0.54128 0.56576 0.59163 Eigenvalues --- 0.62741 0.64135 1.26204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.16985897D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51326 0.77913 -0.01728 -0.04225 -0.13600 RFO-DIIS coefs: -0.09685 Iteration 1 RMS(Cart)= 0.01559373 RMS(Int)= 0.00004811 Iteration 2 RMS(Cart)= 0.00008670 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28406 0.00009 0.00088 -0.00045 0.00043 3.28449 R2 3.24079 0.00001 -0.00008 0.00027 0.00019 3.24097 R3 2.55984 0.00032 0.00015 0.00040 0.00055 2.56039 R4 2.54084 -0.00048 -0.00042 -0.00051 -0.00093 2.53992 R5 2.65292 -0.00024 -0.00035 -0.00033 -0.00068 2.65224 R6 1.84816 -0.00049 -0.00078 -0.00015 -0.00094 1.84723 R7 2.55148 0.00049 0.00048 -0.00010 0.00038 2.55186 R8 2.54339 -0.00003 0.00009 0.00024 0.00032 2.54371 R9 2.73286 -0.00035 -0.00008 -0.00094 -0.00102 2.73184 R10 2.49752 0.00013 -0.00002 0.00010 0.00008 2.49760 R11 2.56690 -0.00023 0.00002 -0.00031 -0.00029 2.56661 R12 2.49778 0.00039 0.00023 -0.00038 -0.00015 2.49764 R13 2.46578 -0.00031 -0.00025 -0.00022 -0.00047 2.46530 R14 2.60551 -0.00015 0.00012 -0.00045 -0.00034 2.60517 R15 2.19802 -0.00031 0.00002 -0.00024 -0.00022 2.19780 R16 2.04420 0.00012 0.00012 0.00000 0.00013 2.04432 R17 2.04273 0.00008 -0.00001 0.00019 0.00018 2.04291 R18 2.93695 0.00015 0.00065 -0.00060 0.00004 2.93699 R19 2.06204 -0.00008 -0.00021 0.00032 0.00010 2.06214 R20 2.06188 0.00011 -0.00012 0.00052 0.00040 2.06228 R21 2.95985 -0.00011 0.00082 -0.00140 -0.00059 2.95926 R22 2.88055 0.00043 0.00054 0.00034 0.00088 2.88143 R23 2.89972 -0.00001 -0.00009 0.00011 0.00002 2.89974 R24 2.84323 -0.00016 0.00038 -0.00107 -0.00068 2.84254 R25 2.06610 0.00026 0.00003 0.00043 0.00046 2.06656 R26 2.06435 -0.00002 -0.00003 -0.00001 -0.00004 2.06432 R27 2.06557 0.00002 -0.00011 0.00021 0.00010 2.06567 R28 2.06490 0.00001 0.00009 -0.00013 -0.00004 2.06486 R29 2.59218 0.00010 -0.00003 0.00020 0.00017 2.59235 R30 2.04193 0.00001 0.00006 -0.00008 -0.00002 2.04191 R31 2.77722 -0.00008 -0.00001 -0.00015 -0.00017 2.77705 R32 2.70072 0.00015 -0.00017 0.00054 0.00037 2.70109 R33 2.65152 -0.00013 0.00019 -0.00052 -0.00034 2.65118 R34 2.65040 -0.00017 0.00031 -0.00074 -0.00043 2.64997 R35 2.61794 -0.00007 -0.00017 0.00010 -0.00006 2.61788 R36 2.05041 0.00006 0.00001 0.00014 0.00015 2.05056 R37 2.65069 -0.00006 0.00030 -0.00053 -0.00022 2.65047 R38 2.04960 0.00004 0.00006 0.00002 0.00007 2.04967 R39 2.64901 -0.00010 0.00015 -0.00040 -0.00024 2.64877 R40 2.61978 -0.00006 -0.00021 0.00018 -0.00004 2.61974 R41 2.04980 0.00003 0.00009 -0.00005 0.00005 2.04985 R42 2.04882 0.00000 -0.00002 0.00005 0.00003 2.04885 R43 2.63784 0.00005 0.00017 -0.00017 0.00000 2.63784 R44 2.63937 0.00005 -0.00007 0.00011 0.00004 2.63942 R45 2.62019 0.00013 0.00016 0.00003 0.00019 2.62038 R46 2.04624 -0.00008 -0.00003 -0.00010 -0.00014 2.04611 R47 2.61999 -0.00004 0.00017 -0.00021 -0.00004 2.61995 R48 2.62937 0.00001 -0.00016 0.00016 0.00001 2.62938 R49 2.04877 -0.00001 0.00006 -0.00008 -0.00003 2.04875 R50 2.61869 -0.00009 -0.00000 -0.00017 -0.00017 2.61852 R51 2.04927 0.00002 -0.00000 0.00006 0.00005 2.04932 A1 1.56410 -0.00008 0.00020 -0.00057 -0.00037 1.56373 A2 1.85481 0.00041 0.00036 0.00251 0.00288 1.85769 A3 1.91496 -0.00064 -0.00098 -0.00027 -0.00125 1.91371 A4 2.10848 0.00050 -0.00023 0.00086 0.00063 2.10911 A5 2.25919 0.00014 0.00116 -0.00054 0.00062 2.25981 A6 1.78467 0.00097 0.00166 0.00027 0.00193 1.78660 A7 1.78261 0.00076 0.00125 0.00034 0.00159 1.78420 A8 1.96160 -0.00008 -0.00010 -0.00024 -0.00034 1.96126 A9 2.01361 -0.00101 -0.00177 -0.00032 -0.00209 2.01153 A10 2.11981 0.00054 0.00097 0.00022 0.00119 2.12100 A11 2.14974 0.00047 0.00080 0.00010 0.00090 2.15064 A12 1.92891 -0.00009 -0.00017 -0.00001 -0.00018 1.92873 A13 2.14618 -0.00002 -0.00035 0.00030 -0.00005 2.14613 A14 2.20800 0.00011 0.00052 -0.00026 0.00026 2.20826 A15 1.96958 -0.00025 -0.00072 0.00018 -0.00054 1.96904 A16 1.89946 0.00008 0.00079 -0.00066 0.00012 1.89958 A17 1.85597 0.00007 0.00001 0.00032 0.00033 1.85630 A18 1.92975 0.00000 -0.00016 -0.00070 -0.00087 1.92888 A19 1.91115 0.00014 0.00046 0.00029 0.00076 1.91190 A20 1.89527 -0.00003 -0.00037 0.00065 0.00028 1.89555 A21 1.91750 -0.00027 0.00040 -0.00035 0.00005 1.91755 A22 1.92631 0.00012 0.00030 -0.00071 -0.00041 1.92590 A23 1.87064 0.00023 -0.00016 0.00125 0.00109 1.87173 A24 1.90734 0.00021 0.00051 -0.00079 -0.00028 1.90706 A25 1.91494 0.00018 -0.00022 0.00045 0.00023 1.91517 A26 1.92690 -0.00047 -0.00084 0.00019 -0.00066 1.92624 A27 1.94691 0.00006 -0.00045 0.00066 0.00021 1.94712 A28 1.92845 0.00028 0.00166 -0.00201 -0.00035 1.92809 A29 1.88486 -0.00023 -0.00052 -0.00011 -0.00064 1.88422 A30 1.91145 -0.00031 0.00045 -0.00117 -0.00072 1.91073 A31 1.90174 0.00009 -0.00056 0.00132 0.00076 1.90250 A32 1.88918 0.00011 -0.00063 0.00142 0.00079 1.88998 A33 1.92482 -0.00006 -0.00016 -0.00046 -0.00061 1.92421 A34 1.92619 0.00004 -0.00006 0.00050 0.00044 1.92663 A35 1.93054 0.00001 0.00001 0.00014 0.00016 1.93069 A36 1.89650 0.00001 0.00017 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2.09933 0.00004 -0.00005 0.00042 0.00037 2.09970 A56 2.09347 -0.00012 0.00012 -0.00086 -0.00075 2.09273 A57 2.09387 0.00012 -0.00008 0.00044 0.00036 2.09424 A58 2.09568 0.00005 -0.00012 0.00051 0.00039 2.09607 A59 2.09362 -0.00017 0.00020 -0.00095 -0.00075 2.09287 A60 2.09012 0.00012 -0.00013 0.00070 0.00057 2.09069 A61 2.09353 -0.00012 0.00013 -0.00085 -0.00073 2.09280 A62 2.09953 0.00000 0.00000 0.00015 0.00015 2.09969 A63 2.10895 -0.00002 -0.00005 -0.00006 -0.00011 2.10884 A64 2.08313 -0.00005 -0.00004 -0.00043 -0.00047 2.08266 A65 2.09108 0.00007 0.00009 0.00050 0.00058 2.09166 A66 2.09938 0.00018 0.00037 -0.00010 0.00026 2.09964 A67 2.14165 -0.00011 -0.00013 -0.00006 -0.00019 2.14146 A68 2.04205 -0.00007 -0.00020 0.00014 -0.00006 2.04200 A69 2.09487 0.00003 0.00019 -0.00005 0.00014 2.09501 A70 2.08710 -0.00008 -0.00018 -0.00024 -0.00043 2.08667 A71 2.10122 0.00005 -0.00000 0.00029 0.00029 2.10150 A72 2.06975 0.00011 0.00023 0.00018 0.00041 2.07016 A73 2.07631 -0.00005 0.00005 -0.00020 -0.00015 2.07616 A74 2.13712 -0.00006 -0.00028 0.00002 -0.00026 2.13686 A75 2.06212 0.00003 0.00018 -0.00002 0.00016 2.06228 A76 2.10136 -0.00007 -0.00031 -0.00019 -0.00050 2.10086 A77 2.11971 0.00005 0.00013 0.00021 0.00034 2.12005 A78 2.08258 0.00002 -0.00007 0.00008 0.00001 2.08259 A79 2.11912 0.00004 0.00013 0.00019 0.00032 2.11944 A80 2.08149 -0.00006 -0.00006 -0.00027 -0.00033 2.08116 A81 2.08323 0.00001 -0.00000 0.00016 0.00016 2.08339 A82 2.05232 -0.00006 -0.00018 0.00002 -0.00016 2.05216 A83 2.14763 0.00005 0.00019 -0.00018 0.00001 2.14764 A84 3.14415 -0.00028 -0.00260 -0.00407 -0.00667 3.13748 A85 3.14156 0.00007 0.00212 -0.00232 -0.00020 3.14137 D1 -0.00056 0.00011 0.00262 -0.00201 0.00061 0.00005 D2 3.11346 0.00004 0.00040 0.00160 0.00200 3.11546 D3 0.00909 -0.00013 -0.00250 0.00088 -0.00162 0.00747 D4 -3.11152 -0.00003 -0.00060 0.00081 0.00021 -3.11131 D5 1.27093 -0.00021 -0.00761 -0.00046 -0.00807 1.26286 D6 -0.83352 -0.00037 -0.00869 0.00120 -0.00749 -0.84101 D7 -2.93258 -0.00000 -0.00774 0.00062 -0.00713 -2.93971 D8 0.00303 -0.00003 -0.00037 0.00016 -0.00021 0.00281 D9 3.11206 -0.00000 -0.00163 0.00171 0.00007 3.11214 D10 -0.00456 0.00006 0.00025 0.00077 0.00103 -0.00353 D11 -3.13214 -0.00004 0.00004 -0.00178 -0.00175 -3.13389 D12 -3.10994 0.00002 0.00169 -0.00098 0.00071 -3.10923 D13 0.04566 -0.00008 0.00148 -0.00354 -0.00206 0.04360 D14 -1.57126 -0.00006 -0.00271 0.00115 -0.00157 -1.57282 D15 2.56300 0.00005 -0.00259 0.00241 -0.00017 2.56282 D16 0.52431 0.00002 -0.00255 0.00182 -0.00073 0.52358 D17 1.53065 -0.00005 -0.00431 0.00305 -0.00125 1.52940 D18 -0.61828 0.00007 -0.00418 0.00431 0.00014 -0.61814 D19 -2.65696 0.00003 -0.00415 0.00372 -0.00042 -2.65738 D20 -0.00063 -0.00001 0.00038 -0.00105 -0.00067 -0.00130 D21 3.13342 0.00001 -0.00018 0.00030 0.00013 3.13354 D22 -0.00197 0.00004 -0.00024 0.00150 0.00125 -0.00072 D23 -3.13588 0.00002 0.00033 0.00012 0.00044 -3.13543 D24 0.00382 -0.00005 -0.00001 -0.00130 -0.00131 0.00251 D25 3.13079 0.00005 0.00021 0.00138 0.00158 3.13237 D26 -0.00820 -0.00005 -0.00197 0.00256 0.00059 -0.00761 D27 -3.12188 0.00001 0.00034 -0.00116 -0.00083 -3.12271 D28 0.01560 -0.00005 -0.00001 -0.00188 -0.00190 0.01370 D29 -3.14051 -0.00003 -0.00004 -0.00143 -0.00147 3.14121 D30 0.90663 0.00011 0.00448 0.00217 0.00665 0.91328 D31 3.02251 0.00022 0.00542 0.00057 0.00600 3.02851 D32 -1.14567 -0.00012 0.00456 0.00059 0.00515 -1.14052 D33 3.03863 0.00003 0.00487 0.00092 0.00579 3.04442 D34 -1.12868 0.00014 0.00581 -0.00068 0.00514 -1.12354 D35 0.98633 -0.00020 0.00496 -0.00066 0.00430 0.99062 D36 -1.15695 0.00009 0.00460 0.00147 0.00607 -1.15088 D37 0.95893 0.00019 0.00555 -0.00013 0.00542 0.96435 D38 3.07394 -0.00014 0.00469 -0.00011 0.00457 3.07851 D39 -1.05332 -0.00011 -0.00451 0.00054 -0.00397 -1.05730 D40 1.07733 -0.00026 -0.00309 -0.00192 -0.00500 1.07233 D41 3.14054 -0.00011 -0.00321 -0.00141 -0.00462 3.13592 D42 3.11933 0.00001 -0.00552 0.00192 -0.00360 3.11574 D43 -1.03320 -0.00014 -0.00410 -0.00053 -0.00463 -1.03782 D44 1.03001 0.00002 -0.00422 -0.00002 -0.00424 1.02577 D45 1.01160 -0.00004 -0.00504 0.00175 -0.00329 1.00832 D46 -3.14093 -0.00020 -0.00362 -0.00070 -0.00432 3.13794 D47 -1.07772 -0.00004 -0.00374 -0.00019 -0.00394 -1.08165 D48 -0.00258 -0.00011 -0.01086 -0.00207 -0.01293 -0.01551 D49 -3.12778 -0.00022 -0.01371 -0.00075 -0.01447 3.14094 D50 2.07874 -0.00019 -0.01059 -0.00151 -0.01210 2.06664 D51 -1.04647 -0.00030 -0.01345 -0.00019 -0.01364 -1.06011 D52 -2.10126 -0.00012 -0.01064 -0.00208 -0.01272 -2.11398 D53 1.05672 -0.00023 -0.01349 -0.00076 -0.01426 1.04246 D54 1.00803 0.00011 0.00181 -0.00375 -0.00194 1.00609 D55 3.10363 0.00011 0.00188 -0.00387 -0.00199 3.10164 D56 -1.08974 0.00015 0.00187 -0.00306 -0.00119 -1.09093 D57 -1.13240 -0.00007 -0.00031 -0.00082 -0.00113 -1.13353 D58 0.96321 -0.00008 -0.00024 -0.00094 -0.00118 0.96203 D59 3.05302 -0.00003 -0.00025 -0.00014 -0.00038 3.05264 D60 3.08734 -0.00008 0.00052 -0.00264 -0.00211 3.08522 D61 -1.10024 -0.00008 0.00059 -0.00275 -0.00216 -1.10240 D62 0.98958 -0.00003 0.00058 -0.00195 -0.00137 0.98821 D63 2.38053 -0.00011 -0.00251 -0.00418 -0.00668 2.37384 D64 -0.79147 -0.00018 -0.00499 -0.00014 -0.00514 -0.79661 D65 -1.75128 -0.00005 -0.00166 -0.00549 -0.00715 -1.75844 D66 1.35990 -0.00012 -0.00415 -0.00146 -0.00560 1.35430 D67 0.31996 -0.00006 -0.00245 -0.00374 -0.00619 0.31378 D68 -2.85204 -0.00013 -0.00494 0.00030 -0.00464 -2.85667 D69 -0.01570 0.00013 0.00198 0.00033 0.00231 -0.01339 D70 3.14153 0.00011 0.00201 -0.00015 0.00186 -3.13980 D71 3.10272 0.00002 -0.00011 0.00041 0.00030 3.10302 D72 -0.02323 -0.00001 -0.00009 -0.00007 -0.00016 -0.02339 D73 2.86105 -0.00000 -0.00088 0.00127 0.00038 2.86144 D74 -0.28144 -0.00001 -0.00118 0.00112 -0.00006 -0.28150 D75 -0.29700 0.00002 -0.00090 0.00178 0.00087 -0.29612 D76 2.84370 0.00001 -0.00121 0.00163 0.00043 2.84412 D77 3.13025 -0.00002 -0.00052 -0.00024 -0.00076 3.12950 D78 -0.03052 -0.00002 -0.00039 -0.00071 -0.00110 -0.03162 D79 -0.01045 -0.00001 -0.00022 -0.00010 -0.00031 -0.01076 D80 3.11196 -0.00001 -0.00009 -0.00056 -0.00066 3.11130 D81 -3.13339 0.00002 0.00044 0.00031 0.00075 -3.13264 D82 -0.00032 0.00002 0.00034 0.00067 0.00101 0.00069 D83 0.00732 0.00001 0.00015 0.00017 0.00032 0.00764 D84 3.14039 0.00001 0.00004 0.00053 0.00057 3.14096 D85 0.00641 0.00000 0.00013 -0.00013 0.00000 0.00641 D86 3.13820 0.00000 0.00018 -0.00019 -0.00001 3.13820 D87 -3.11624 0.00001 0.00000 0.00034 0.00035 -3.11590 D88 0.01555 0.00001 0.00006 0.00028 0.00033 0.01588 D89 3.13876 0.00001 0.00020 0.00025 0.00045 3.13921 D90 0.00088 0.00000 0.00003 0.00028 0.00032 0.00119 D91 0.00693 0.00001 0.00015 0.00031 0.00046 0.00738 D92 -3.13095 0.00000 -0.00002 0.00034 0.00032 -3.13063 D93 3.14135 -0.00001 -0.00027 -0.00018 -0.00045 3.14090 D94 0.00330 -0.00001 -0.00012 -0.00044 -0.00056 0.00274 D95 -0.00395 -0.00001 -0.00010 -0.00021 -0.00031 -0.00427 D96 3.14118 -0.00001 0.00005 -0.00047 -0.00042 3.14076 D97 -0.00021 -0.00000 0.00001 -0.00001 -0.00000 -0.00022 D98 -3.13325 -0.00000 0.00012 -0.00037 -0.00025 -3.13350 D99 3.13783 0.00000 -0.00014 0.00024 0.00010 3.13793 D100 0.00479 -0.00000 -0.00003 -0.00012 -0.00015 0.00465 D101 -3.12685 -0.00003 -0.00094 0.00035 -0.00059 -3.12744 D102 0.01521 -0.00009 -0.00161 -0.00049 -0.00210 0.01311 D103 -0.00073 0.00007 0.00176 -0.00090 0.00086 0.00013 D104 3.14133 0.00001 0.00109 -0.00174 -0.00065 3.14068 D105 -0.01017 -0.00015 -0.00091 -0.00140 -0.00231 -0.01247 D106 3.12700 0.00005 0.00086 -0.00008 0.00077 3.12778 D107 -3.13588 -0.00026 -0.00368 -0.00012 -0.00380 -3.13968 D108 0.00129 -0.00006 -0.00192 0.00120 -0.00072 0.00057 D109 3.14143 -0.00003 -0.00060 0.00028 -0.00031 3.14111 D110 -0.00045 -0.00003 -0.00043 0.00014 -0.00029 -0.00074 D111 -0.00064 0.00003 0.00008 0.00113 0.00121 0.00057 D112 3.14067 0.00003 0.00024 0.00100 0.00124 -3.14128 D113 -3.14076 -0.00003 -0.00069 0.00024 -0.00045 -3.14122 D114 -0.00013 0.00002 0.00022 -0.00008 0.00014 0.00001 D115 0.00111 -0.00003 -0.00085 0.00038 -0.00048 0.00063 D116 -3.14144 0.00002 0.00005 0.00006 0.00011 -3.14133 D117 -0.00057 0.00005 0.00073 -0.00010 0.00063 0.00006 D118 3.14115 0.00009 0.00136 -0.00002 0.00134 -3.14069 D119 -3.14119 -0.00000 -0.00019 0.00022 0.00004 -3.14116 D120 0.00053 0.00004 0.00044 0.00031 0.00074 0.00127 D121 3.13660 0.00020 0.00241 0.00059 0.00300 3.13960 D122 -0.00064 0.00000 0.00067 -0.00071 -0.00003 -0.00068 D123 -0.00512 0.00016 0.00180 0.00051 0.00231 -0.00281 D124 3.14083 -0.00004 0.00006 -0.00079 -0.00073 3.14010 Item Value Threshold Converged? Maximum Force 0.001010 0.000002 NO RMS Force 0.000180 0.000001 NO Maximum Displacement 0.068803 0.000006 NO RMS Displacement 0.015595 0.000004 NO Predicted change in Energy=-2.585131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971866 7.959387 6.688613 2 9 0 -2.006623 10.812225 2.789582 3 9 0 2.382224 9.363739 -0.047516 4 8 0 1.078856 8.427262 4.469868 5 7 0 1.115719 11.199484 5.101386 6 7 0 2.108623 10.924382 5.974311 7 7 0 2.717128 12.604631 4.585227 8 7 0 -0.488979 7.384614 6.489194 9 7 0 3.773927 4.230893 11.981509 10 6 0 3.041895 11.792228 5.624075 11 6 0 1.496372 12.198095 4.282974 12 6 0 -0.112258 10.436717 5.111207 13 6 0 -0.058456 9.195771 4.177041 14 6 0 -1.357200 8.343459 4.374785 15 6 0 -1.375739 7.120581 3.448046 16 6 0 -1.477073 7.891208 5.804381 17 6 0 -2.187340 7.261826 8.044829 18 6 0 -0.864376 7.028491 7.766996 19 6 0 2.990058 4.706584 11.266037 20 6 0 0.126122 6.439678 8.679026 21 6 0 -0.107930 6.372100 10.060658 22 6 0 0.824895 5.802535 10.911861 23 6 0 2.023295 5.292538 10.391344 24 6 0 2.272753 5.362345 9.013820 25 6 0 1.330309 5.931244 8.171205 26 6 0 0.063315 9.648552 2.726132 27 6 0 1.180857 9.293265 1.968918 28 6 0 1.293922 9.722108 0.655110 29 6 0 0.327174 10.504617 0.042550 30 6 0 -0.792394 10.866342 0.785340 31 6 0 -0.903219 10.437525 2.098312 32 1 0 3.989866 11.843535 6.142755 33 1 0 0.860385 12.595119 3.504137 34 1 0 0.904828 7.991254 5.327269 35 1 0 -2.216253 8.979162 4.142794 36 1 0 -2.737811 7.045715 8.949168 37 1 0 -1.019607 6.784070 10.480882 38 1 0 0.636451 5.757658 11.979062 39 1 0 3.199947 4.968601 8.611427 40 1 0 1.519055 5.978904 7.104618 41 1 0 1.956187 8.683070 2.414878 42 1 0 0.449665 10.821058 -0.987131 43 1 0 -1.581161 11.476283 0.358894 44 1 0 -0.936951 11.092946 4.828276 45 1 0 -0.263856 10.111523 6.141850 46 1 0 -0.494137 6.499847 3.623486 47 1 0 -2.269549 6.518252 3.630197 48 1 0 -1.380414 7.431591 2.400574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926746 0.000000 3 F 8.718596 5.423026 0.000000 4 O 4.642207 4.246362 4.794008 0.000000 5 N 5.452143 3.904283 5.611167 2.843481 0.000000 6 N 5.925605 5.204837 6.226786 3.091824 1.350385 7 N 7.639841 5.361985 5.663731 4.488613 2.192116 8 N 2.556337 5.266772 7.408732 2.760960 4.365122 9 N 9.349980 12.697252 13.152201 9.016522 10.147089 10 C 7.210356 5.872163 6.204810 4.063091 2.081996 11 C 6.612026 4.052386 5.250853 3.798477 1.346076 12 C 4.099113 3.019862 5.829764 2.422390 1.445627 13 C 4.040371 2.886749 4.881805 1.403508 2.499593 14 C 2.847535 3.004900 5.880563 2.439351 3.847097 15 C 3.708436 3.802608 5.601161 2.962529 5.057504 16 C 1.738080 4.231050 7.162906 2.932755 4.261627 17 C 1.715049 6.344731 9.528116 4.980625 5.922770 18 C 2.543814 6.355787 8.778405 4.074772 5.331363 19 C 8.190121 11.579981 12.249695 7.980229 9.147339 20 C 3.983565 7.638935 9.475900 4.751338 6.036105 21 C 4.700244 8.728590 10.831710 6.073638 7.028180 22 C 6.074803 9.954191 11.628216 6.960817 7.935569 23 C 6.765644 10.222229 11.210411 6.766265 7.981188 24 C 6.297400 9.314257 9.906107 5.609511 7.121661 25 C 4.981983 7.995058 8.968607 4.471379 6.101163 26 C 5.269427 2.375458 3.626511 2.358704 3.025685 27 C 6.426496 3.625018 2.348246 2.648606 3.667461 28 C 7.596532 4.078961 1.344066 4.034260 4.688685 29 C 7.844234 3.617653 2.352222 4.947885 5.166862 30 C 6.931747 2.343985 3.609663 4.798586 4.730764 31 C 5.611714 1.354900 4.068382 3.687011 3.697992 32 H 7.990637 6.947320 6.859545 4.789932 3.124096 33 H 6.805662 3.450947 5.037068 4.283852 2.136398 34 H 4.108896 4.782706 5.740621 0.977510 3.223079 35 H 2.844659 2.288066 6.233185 3.356980 4.117130 36 H 2.449426 7.256841 10.607937 6.044812 6.849008 37 H 4.424250 8.738211 11.361088 6.575403 7.279730 38 H 6.771736 10.815777 12.676361 7.981886 8.783256 39 H 7.122731 9.754496 9.744906 5.797748 7.449047 40 H 4.925824 7.376376 7.959597 3.623553 5.606252 41 H 6.563096 4.514151 2.590020 2.249029 3.775718 42 H 8.877673 4.505218 2.596428 5.992076 6.136520 43 H 7.373464 2.555433 4.509594 5.768217 5.462693 44 H 4.173838 2.319327 6.146579 3.361221 2.073497 45 H 3.501994 3.842645 6.772678 2.726744 2.041922 46 H 4.202905 4.645386 5.472804 2.627851 5.182896 47 H 3.453119 4.383374 6.577337 3.944767 5.961406 48 H 4.604190 3.460080 4.887104 3.364721 5.265176 6 7 8 9 10 6 N 0.000000 7 N 2.263419 0.000000 8 N 4.420701 6.415043 0.000000 9 N 9.146718 11.222357 7.634386 0.000000 10 C 1.321672 1.358189 5.713366 9.905888 0.000000 11 C 2.204045 1.321693 5.654964 11.310658 2.086126 12 C 2.432094 3.603045 3.369880 10.040704 3.471185 13 C 3.303712 4.414840 2.968449 10.012337 4.295076 14 C 4.607774 5.899324 2.478692 10.055043 5.727719 15 C 5.743841 6.936826 3.178780 10.377348 6.787848 16 C 4.699600 6.426042 1.304582 8.895381 5.972566 17 C 6.013041 8.035435 2.306406 7.760200 7.330040 18 C 5.218277 7.351474 1.378596 6.863128 6.522596 19 C 8.212205 10.348278 6.487972 1.163027 9.057636 20 C 5.599854 7.840864 2.463051 5.393663 6.817935 21 C 6.506505 8.763888 3.731720 4.831485 7.680002 22 C 7.229155 9.480262 4.877420 3.508702 8.291694 23 C 7.157872 9.362644 5.090686 2.592378 8.124676 24 C 6.340490 8.500624 4.253290 3.512959 7.309264 25 C 5.510313 7.701727 2.872500 4.835377 6.615779 26 C 4.044959 4.386041 4.426180 11.348201 4.676041 27 C 4.423174 4.491141 5.183067 11.515363 4.802963 28 C 5.513901 5.077428 6.532928 12.829309 5.659631 29 C 6.207701 5.545976 7.208310 13.920433 6.338854 30 C 5.945140 5.456879 6.689427 13.792558 6.242787 31 C 4.932706 4.897755 5.363925 12.572810 5.461699 32 H 2.100545 2.150587 6.329458 9.596353 1.081809 33 H 3.232835 2.148567 6.154730 12.260295 3.146071 34 H 3.235897 5.011816 1.913316 8.164003 4.370646 35 H 5.083590 6.138242 3.321393 10.948687 6.144563 36 H 6.883441 8.927591 3.350160 7.714988 8.184780 37 H 6.872932 9.088502 4.071339 5.634586 8.072547 38 H 8.057255 10.289755 5.835429 3.489236 9.087797 39 H 6.604294 8.645944 4.893789 3.497302 7.450579 40 H 5.107146 7.189086 2.527245 5.650138 6.189166 41 H 4.209071 4.546217 4.925938 10.707310 4.598323 42 H 7.157129 6.274846 8.281644 14.922017 7.167348 43 H 6.741811 6.132728 7.450852 14.705707 7.013887 44 H 3.258425 3.961887 4.087915 10.974920 4.117463 45 H 2.513457 4.186278 2.758144 9.218846 3.744442 46 H 5.645995 6.964593 2.999187 9.655106 6.671969 47 H 6.639070 7.926098 3.477769 10.559357 7.746083 48 H 6.094635 6.951468 4.184934 11.340459 6.997352 11 12 13 14 15 11 C 0.000000 12 C 2.525097 0.000000 13 C 3.382700 1.554189 0.000000 14 C 4.796824 2.544391 1.565974 0.000000 15 C 5.892985 3.919087 2.563803 1.534477 0.000000 16 C 5.450260 2.970324 2.522418 1.504209 2.481220 17 C 7.217204 4.795001 4.819966 3.915135 4.670017 18 C 6.666059 4.385761 4.270174 3.671390 4.350092 19 C 10.349734 8.963299 8.927492 8.922716 9.274080 20 C 7.373074 5.363066 5.281855 4.934685 5.484740 21 C 8.360480 6.404544 6.526294 6.146224 6.774526 22 C 9.235595 7.483414 7.592902 7.345148 7.892311 23 C 9.234530 7.674830 7.628006 7.545518 7.943838 24 C 8.349320 6.831392 6.597282 6.601836 6.883366 25 C 7.376946 5.634170 5.342205 5.239684 5.571845 26 C 3.313242 2.518057 1.524787 2.537556 2.997111 27 C 3.727256 3.585192 2.534010 3.623818 3.666682 28 C 4.396919 4.727030 3.809194 4.771279 4.657845 29 C 4.713394 5.088122 4.353826 5.126010 5.094018 30 C 4.386965 4.400032 3.851377 4.423580 4.632604 31 C 3.691936 3.114988 2.564506 3.126266 3.612087 32 H 3.130816 4.457652 5.221456 6.630790 7.639207 33 H 1.081062 2.861365 3.585057 4.873636 5.913879 34 H 4.374698 2.657336 1.924007 2.479525 3.080672 35 H 4.915767 2.736618 2.168912 1.093577 2.154870 36 H 8.139330 5.755203 5.880041 4.951283 5.667732 37 H 8.605573 6.557326 6.817516 6.311108 7.049884 38 H 10.072163 8.343955 8.554242 8.275629 8.870440 39 H 8.596700 7.288521 6.939016 7.078587 7.226924 40 H 6.829386 5.148491 4.626822 4.616920 4.801435 41 H 4.007070 3.824124 2.725228 3.864596 3.822373 42 H 5.546696 6.136220 5.437685 6.176844 6.057757 43 H 5.038912 5.081619 4.700810 5.098248 5.343894 44 H 2.727594 1.091240 2.189779 2.818146 4.228151 45 H 3.302666 1.091310 2.177444 2.728364 4.175955 46 H 6.071827 4.225883 2.786441 2.169847 1.092389 47 H 6.846086 4.711863 3.515264 2.172135 1.093103 48 H 5.876980 4.241053 2.831208 2.174753 1.092678 16 17 18 19 20 16 C 0.000000 17 C 2.433147 0.000000 18 C 2.229694 1.371812 0.000000 19 C 7.741238 6.611422 5.700106 0.000000 20 C 3.597326 2.535792 1.469554 4.230646 0.000000 21 C 4.722089 3.029707 2.502787 3.718120 1.402944 22 C 5.978960 4.407149 3.774491 2.452444 2.424827 23 C 6.328182 5.207080 4.270759 1.429357 2.801290 24 C 5.545885 4.943622 3.764597 2.452963 2.425027 25 C 4.162296 3.763014 2.486761 3.719213 1.402303 26 C 3.864799 6.249035 5.756356 10.291688 6.762970 27 C 4.872487 7.237968 6.552090 10.523653 7.367562 28 C 6.127447 8.531126 7.905235 11.858505 8.747648 29 C 6.579051 8.993049 8.553964 12.910259 9.547401 30 C 5.874605 8.224268 7.967295 12.731636 9.096664 31 C 4.532989 6.862586 6.614907 11.491234 7.768405 32 H 6.754466 7.922614 7.027552 8.842155 7.110756 33 H 5.734249 7.638751 7.220396 11.269942 8.075151 34 H 2.431275 4.180753 3.163742 7.099733 3.774659 35 H 2.119175 4.263326 4.332150 9.803121 5.702026 36 H 3.491991 1.080533 2.215307 6.606656 2.939791 37 H 4.827494 2.743394 2.729289 4.583648 2.162865 38 H 6.866273 5.070947 4.648548 2.674440 3.408199 39 H 6.188348 5.882413 4.634106 2.675754 3.408378 40 H 3.784746 4.033268 2.687215 4.593480 2.152054 41 H 4.889074 7.133379 6.272031 9.758296 6.900833 42 H 7.643362 10.059733 9.630421 13.927689 10.617710 43 H 6.520501 8.786507 8.670445 13.626835 9.874554 44 H 3.390523 5.156274 5.016088 9.881892 6.132806 45 H 2.552564 3.929618 3.536498 8.127646 4.480156 46 H 2.767373 4.795396 4.193473 8.588597 5.093804 47 H 2.690744 4.477570 4.398631 9.447310 5.588926 48 H 3.436058 5.704170 5.406225 10.252957 6.532420 21 22 23 24 25 21 C 0.000000 22 C 1.385321 0.000000 23 C 2.411831 1.402569 0.000000 24 C 2.789825 2.427472 1.401668 0.000000 25 C 2.415143 2.789840 2.411886 1.386307 0.000000 26 C 8.034907 9.076233 9.031714 7.923901 6.713603 27 C 8.698874 9.606671 9.362306 8.140946 7.056478 28 C 10.082265 10.990177 10.721349 9.478063 8.418055 29 C 10.845713 11.853237 11.710684 10.521973 9.380674 30 C 10.329483 11.436966 11.457343 10.363252 9.133020 31 C 8.975472 10.106837 10.188707 9.147048 7.885128 32 H 7.878990 8.321965 8.051923 7.293649 6.792867 33 H 9.091290 10.050614 10.105131 9.201326 8.149207 34 H 5.104146 5.998713 5.846272 4.730015 3.537322 35 H 6.801684 8.072163 8.402936 7.547147 6.172196 36 H 2.933503 4.253297 5.274622 5.286177 4.289158 37 H 1.085110 2.133387 3.389976 3.874688 3.403532 38 H 2.147537 1.084639 2.158824 3.409753 3.874448 39 H 3.874549 3.410032 2.158136 1.084733 2.148494 40 H 3.397036 3.874025 3.395280 2.143189 1.084207 41 H 8.249794 9.043010 8.667423 7.394151 6.410895 42 H 11.922993 12.919458 12.747962 11.538640 10.419258 43 H 11.061072 12.220706 12.323996 11.275666 10.012808 44 H 7.095877 8.252428 8.564783 7.788502 6.554297 45 H 5.418916 6.519645 6.819962 6.102237 4.912676 46 H 6.450012 7.439523 7.321132 6.164843 4.932916 47 H 6.785631 7.944210 8.102098 7.138069 5.824458 48 H 7.837003 8.941992 8.945009 7.833418 6.549751 26 27 28 29 30 26 C 0.000000 27 C 1.395887 0.000000 28 C 2.410174 1.386645 0.000000 29 C 2.829149 2.430441 1.386417 0.000000 30 C 2.445797 2.787319 2.383054 1.391407 0.000000 31 C 1.396719 2.381059 2.724350 2.396774 1.385663 32 H 5.648811 5.640508 6.471694 7.240202 7.247539 33 H 3.150058 3.655385 4.069288 4.078859 3.621078 34 H 3.196982 3.612470 4.997631 5.880385 5.637003 35 H 2.766124 4.045337 5.003723 5.060438 4.106254 36 H 7.303920 8.314525 9.602570 10.034240 9.221167 37 H 8.337513 9.142846 10.513339 11.163112 10.522362 38 H 10.054066 10.630140 12.015865 12.849497 12.387076 39 H 8.147214 8.179386 9.462121 10.598394 10.581577 40 H 5.895475 6.121664 7.460456 8.472040 8.316436 41 H 2.147556 1.082753 2.148250 3.405827 3.869982 42 H 3.913101 3.406908 2.148817 1.084150 2.164813 43 H 3.413022 3.871239 3.380973 2.164705 1.084453 44 H 2.739674 3.987466 4.926592 4.984708 4.051861 45 H 3.462442 4.491113 5.716872 6.140463 5.435190 46 H 3.321196 3.653270 4.731953 5.434688 5.216350 47 H 4.007289 4.729254 5.640404 5.958631 5.401952 48 H 2.665570 3.195664 3.930037 4.233158 3.840868 31 32 33 34 35 31 C 0.000000 32 H 6.502051 0.000000 33 H 3.121194 4.161831 0.000000 34 H 4.436151 5.002254 4.951904 0.000000 35 H 2.833864 7.121825 4.790483 3.481392 0.000000 36 H 7.861573 8.726779 8.566870 5.223123 5.206868 37 H 9.144876 8.337407 9.272413 5.632093 6.813351 38 H 11.040876 9.074457 10.891528 7.021918 8.939972 39 H 9.442762 7.347315 9.472156 5.018934 8.086316 40 H 7.128099 6.436146 7.561190 2.754232 5.632626 41 H 3.369647 5.293530 4.206113 3.172694 4.525772 42 H 3.390774 8.025819 4.846388 6.934451 6.067605 43 H 2.136399 8.038923 4.135879 6.558225 4.577866 44 H 2.807743 5.154102 2.690777 3.641653 2.564095 45 H 4.106733 4.592822 3.793375 2.554389 3.015015 46 H 4.242500 7.416738 6.245103 2.661630 3.063066 47 H 4.424277 8.593711 6.836716 3.889275 2.514294 48 H 3.058548 7.893610 5.735944 3.755143 2.475669 36 37 38 39 40 36 H 0.000000 37 H 2.316642 0.000000 38 H 4.714339 2.457761 0.000000 39 H 6.299639 4.959378 4.305240 0.000000 40 H 4.760395 4.300263 4.958644 2.473173 0.000000 41 H 8.210450 8.804657 10.088278 7.330855 5.431138 42 H 11.096993 12.246280 13.921030 11.573574 9.490334 43 H 9.734505 11.170804 13.139588 11.546135 9.237819 44 H 6.050201 7.108108 9.059505 8.302636 6.112865 45 H 4.837424 5.519992 7.337557 6.674309 4.602633 46 H 5.804734 6.883371 8.464321 6.393006 4.054948 47 H 5.365532 6.968853 8.872817 7.558403 5.168754 48 H 6.698918 8.114237 9.930620 8.100662 5.713602 41 42 43 44 45 41 H 0.000000 42 H 4.291184 0.000000 43 H 4.953982 2.522966 0.000000 44 H 4.472386 5.984613 4.531814 0.000000 45 H 4.567207 7.199647 6.086086 1.772490 0.000000 46 H 3.497325 6.389164 6.050132 4.769085 4.409013 47 H 4.901049 6.872261 5.979747 4.913150 4.821079 48 H 3.563609 5.129739 4.535228 4.415419 4.735597 46 47 48 46 H 0.000000 47 H 1.775520 0.000000 48 H 1.774584 1.771079 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295330 0.0724088 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.8708984672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000047 0.003716 -0.005708 Rot= 1.000000 -0.000174 0.000087 0.000057 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2749 2732. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2417 2237. Error on total polarization charges = 0.00891 SCF Done: E(RAPF) = -1794.20610120 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000082875 -0.000073799 0.000003080 2 9 -0.000038386 0.000092827 0.000052966 3 9 -0.000110809 0.000040872 0.000059658 4 8 -0.000115548 0.000111541 -0.000137668 5 7 -0.000212258 -0.000277421 -0.000041941 6 7 -0.000004742 0.000212641 -0.000144768 7 7 -0.000153698 -0.000095331 0.000169935 8 7 -0.000071904 -0.000185029 0.000076043 9 7 0.000032274 -0.000050753 -0.000138947 10 6 0.000356457 -0.000022752 0.000053440 11 6 -0.000020271 0.000136780 -0.000066968 12 6 0.000059202 0.000172716 0.000031823 13 6 0.000212763 -0.000193303 0.000139540 14 6 0.000044533 -0.000023197 0.000069310 15 6 -0.000042839 0.000005088 -0.000006537 16 6 -0.000112689 0.000081282 -0.000023572 17 6 -0.000000131 0.000012236 0.000128727 18 6 -0.000064835 0.000041408 -0.000016042 19 6 -0.000122933 0.000116657 0.000254064 20 6 -0.000029862 0.000014631 -0.000003296 21 6 0.000033535 -0.000038411 0.000084207 22 6 -0.000114242 0.000050683 -0.000003857 23 6 0.000155861 -0.000094603 -0.000141397 24 6 -0.000089774 0.000047515 -0.000052363 25 6 0.000100744 -0.000035119 -0.000026902 26 6 0.000069147 0.000039159 -0.000025565 27 6 -0.000009478 0.000008879 0.000033656 28 6 0.000154108 -0.000056145 -0.000148949 29 6 -0.000034015 0.000030305 0.000036800 30 6 -0.000000074 -0.000001327 0.000023364 31 6 0.000073501 -0.000048396 -0.000092853 32 1 0.000020308 0.000004168 0.000018779 33 1 -0.000009057 -0.000041091 -0.000025665 34 1 -0.000005361 0.000070826 -0.000138483 35 1 0.000014117 -0.000057791 -0.000013694 36 1 -0.000009389 -0.000001329 0.000014572 37 1 0.000001187 -0.000002518 0.000014150 38 1 -0.000008592 -0.000002964 0.000019612 39 1 0.000022766 -0.000010195 -0.000017671 40 1 0.000004417 -0.000004779 -0.000000294 41 1 -0.000015674 0.000003667 0.000027846 42 1 0.000015617 -0.000006204 -0.000004314 43 1 -0.000010723 0.000000022 0.000009282 44 1 -0.000037897 -0.000010214 -0.000036949 45 1 -0.000052682 0.000023890 0.000000402 46 1 0.000017412 0.000017846 0.000012682 47 1 0.000021014 0.000012121 0.000002837 48 1 0.000006025 -0.000015089 -0.000028084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356457 RMS 0.000086151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301282 RMS 0.000065683 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.34D-05 DEPred=-2.59D-05 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 1.7838D-01 1.3748D-01 Trust test= 9.05D-01 RLast= 4.58D-02 DXMaxT set to 1.37D-01 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00311 0.00617 0.00745 0.00793 Eigenvalues --- 0.01087 0.01166 0.01296 0.01495 0.01644 Eigenvalues --- 0.01702 0.01751 0.01791 0.01929 0.01999 Eigenvalues --- 0.02062 0.02069 0.02130 0.02136 0.02141 Eigenvalues --- 0.02172 0.02173 0.02178 0.02185 0.02204 Eigenvalues --- 0.02209 0.02213 0.02228 0.02235 0.02243 Eigenvalues --- 0.02256 0.02260 0.02268 0.02361 0.02468 Eigenvalues --- 0.02496 0.02535 0.03201 0.04144 0.04490 Eigenvalues --- 0.04981 0.05397 0.05459 0.05564 0.05611 Eigenvalues --- 0.05903 0.06808 0.07347 0.09607 0.12728 Eigenvalues --- 0.15646 0.15847 0.15970 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16031 0.16082 0.16833 Eigenvalues --- 0.18403 0.18743 0.20622 0.21976 0.21992 Eigenvalues --- 0.22364 0.22856 0.23193 0.23526 0.23662 Eigenvalues --- 0.23804 0.24037 0.24555 0.24925 0.24954 Eigenvalues --- 0.24990 0.24999 0.25000 0.25160 0.25280 Eigenvalues --- 0.26074 0.27264 0.27919 0.29042 0.29417 Eigenvalues --- 0.30379 0.31395 0.33288 0.34391 0.34442 Eigenvalues --- 0.34517 0.34578 0.34605 0.34772 0.35326 Eigenvalues --- 0.35414 0.35419 0.35449 0.35484 0.35496 Eigenvalues --- 0.35612 0.35725 0.35815 0.35842 0.35961 Eigenvalues --- 0.37288 0.38560 0.40965 0.41609 0.42343 Eigenvalues --- 0.42898 0.43057 0.44535 0.45363 0.46063 Eigenvalues --- 0.46612 0.46628 0.46881 0.46910 0.47452 Eigenvalues --- 0.47638 0.47996 0.48211 0.49456 0.51927 Eigenvalues --- 0.52208 0.53515 0.54132 0.56408 0.59218 Eigenvalues --- 0.62913 0.64137 1.25998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.27989479D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78052 0.11021 2.94387 -0.92115 -0.61736 RFO-DIIS coefs: -0.46350 -0.83259 Iteration 1 RMS(Cart)= 0.00579410 RMS(Int)= 0.00001072 Iteration 2 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28449 0.00002 0.00019 -0.00043 -0.00024 3.28426 R2 3.24097 0.00000 -0.00006 0.00026 0.00019 3.24117 R3 2.56039 0.00008 -0.00007 0.00028 0.00022 2.56061 R4 2.53992 -0.00013 0.00005 -0.00048 -0.00043 2.53949 R5 2.65224 -0.00026 0.00001 -0.00093 -0.00092 2.65133 R6 1.84723 -0.00015 -0.00006 0.00003 -0.00003 1.84720 R7 2.55186 0.00008 0.00008 -0.00011 -0.00003 2.55183 R8 2.54371 0.00004 -0.00005 0.00015 0.00010 2.54381 R9 2.73184 -0.00006 0.00016 -0.00081 -0.00065 2.73119 R10 2.49760 0.00003 -0.00002 0.00007 0.00004 2.49764 R11 2.56661 -0.00003 0.00007 -0.00015 -0.00008 2.56652 R12 2.49764 0.00006 0.00011 -0.00032 -0.00022 2.49742 R13 2.46530 0.00007 0.00001 0.00008 0.00009 2.46539 R14 2.60517 0.00005 0.00010 -0.00010 -0.00000 2.60516 R15 2.19780 -0.00004 0.00005 -0.00015 -0.00010 2.19770 R16 2.04432 0.00003 0.00002 0.00001 0.00003 2.04435 R17 2.04291 0.00001 -0.00004 0.00011 0.00007 2.04298 R18 2.93699 0.00006 0.00013 -0.00044 -0.00031 2.93668 R19 2.06214 0.00003 -0.00008 0.00018 0.00010 2.06224 R20 2.06228 0.00000 -0.00009 0.00023 0.00014 2.06242 R21 2.95926 0.00023 0.00022 -0.00101 -0.00079 2.95847 R22 2.88143 0.00007 -0.00000 -0.00021 -0.00021 2.88122 R23 2.89974 -0.00000 -0.00003 -0.00008 -0.00012 2.89962 R24 2.84254 0.00022 0.00019 -0.00012 0.00007 2.84261 R25 2.06656 -0.00004 -0.00009 0.00022 0.00013 2.06669 R26 2.06432 0.00001 0.00000 0.00000 0.00001 2.06432 R27 2.06567 -0.00002 -0.00006 0.00006 0.00000 2.06567 R28 2.06486 0.00002 0.00003 0.00004 0.00007 2.06494 R29 2.59235 -0.00004 -0.00003 -0.00002 -0.00006 2.59229 R30 2.04191 0.00002 0.00002 -0.00002 0.00000 2.04191 R31 2.77705 -0.00001 0.00002 -0.00009 -0.00007 2.77698 R32 2.70109 -0.00002 -0.00013 0.00023 0.00010 2.70119 R33 2.65118 0.00006 0.00012 -0.00020 -0.00008 2.65110 R34 2.64997 0.00006 0.00018 -0.00027 -0.00009 2.64988 R35 2.61788 -0.00009 -0.00004 -0.00008 -0.00013 2.61775 R36 2.05056 0.00000 -0.00003 0.00008 0.00005 2.05061 R37 2.65047 0.00008 0.00014 -0.00017 -0.00003 2.65044 R38 2.04967 0.00002 0.00000 0.00004 0.00005 2.04972 R39 2.64877 0.00004 0.00010 -0.00016 -0.00006 2.64871 R40 2.61974 -0.00007 -0.00006 -0.00000 -0.00006 2.61968 R41 2.04985 0.00003 0.00002 0.00003 0.00005 2.04990 R42 2.04885 0.00000 -0.00001 0.00004 0.00003 2.04889 R43 2.63784 -0.00001 0.00005 -0.00016 -0.00011 2.63774 R44 2.63942 0.00001 -0.00004 -0.00001 -0.00005 2.63937 R45 2.62038 0.00006 0.00001 0.00009 0.00011 2.62049 R46 2.04611 -0.00000 0.00002 -0.00001 0.00001 2.04612 R47 2.61995 0.00002 0.00006 -0.00003 0.00003 2.61998 R48 2.62938 -0.00000 -0.00005 0.00011 0.00006 2.62944 R49 2.04875 0.00000 0.00002 -0.00004 -0.00001 2.04873 R50 2.61852 -0.00004 0.00003 -0.00013 -0.00010 2.61842 R51 2.04932 0.00000 -0.00001 0.00004 0.00002 2.04934 A1 1.56373 0.00014 0.00010 0.00012 0.00022 1.56396 A2 1.85769 -0.00006 -0.00048 -0.00144 -0.00192 1.85576 A3 1.91371 -0.00013 -0.00005 -0.00015 -0.00020 1.91351 A4 2.10911 0.00015 -0.00018 0.00064 0.00046 2.10957 A5 2.25981 -0.00002 0.00023 -0.00045 -0.00023 2.25959 A6 1.78660 0.00022 0.00014 0.00027 0.00041 1.78701 A7 1.78420 0.00018 0.00010 0.00038 0.00048 1.78468 A8 1.96126 0.00006 -0.00001 0.00020 0.00019 1.96145 A9 2.01153 -0.00023 -0.00016 -0.00040 -0.00056 2.01097 A10 2.12100 0.00011 0.00008 0.00019 0.00027 2.12127 A11 2.15064 0.00012 0.00008 0.00019 0.00028 2.15091 A12 1.92873 -0.00004 -0.00002 -0.00011 -0.00014 1.92859 A13 2.14613 -0.00001 -0.00010 0.00004 -0.00007 2.14606 A14 2.20826 0.00005 0.00015 0.00008 0.00022 2.20848 A15 1.96904 -0.00003 -0.00015 -0.00031 -0.00046 1.96858 A16 1.89958 0.00001 0.00024 -0.00013 0.00011 1.89970 A17 1.85630 0.00004 -0.00001 0.00047 0.00046 1.85676 A18 1.92888 -0.00003 0.00010 -0.00058 -0.00049 1.92839 A19 1.91190 0.00002 -0.00000 0.00032 0.00031 1.91222 A20 1.89555 -0.00001 -0.00018 0.00030 0.00012 1.89567 A21 1.91755 0.00010 0.00016 0.00046 0.00062 1.91817 A22 1.92590 0.00003 -0.00007 -0.00085 -0.00094 1.92496 A23 1.87173 -0.00010 -0.00017 0.00025 0.00009 1.87182 A24 1.90706 -0.00003 0.00007 -0.00011 -0.00004 1.90702 A25 1.91517 -0.00008 -0.00011 0.00005 -0.00006 1.91511 A26 1.92624 0.00008 0.00012 0.00021 0.00033 1.92657 A27 1.94712 -0.00011 -0.00016 -0.00047 -0.00065 1.94647 A28 1.92809 0.00030 0.00013 -0.00131 -0.00118 1.92691 A29 1.88422 -0.00007 0.00016 0.00020 0.00036 1.88458 A30 1.91073 -0.00010 0.00036 -0.00017 0.00017 1.91089 A31 1.90250 0.00007 -0.00017 0.00069 0.00051 1.90301 A32 1.88998 -0.00009 -0.00030 0.00115 0.00086 1.89084 A33 1.92421 -0.00005 0.00006 -0.00068 -0.00063 1.92358 A34 1.92663 -0.00000 -0.00011 0.00046 0.00035 1.92698 A35 1.93069 0.00004 0.00000 0.00010 0.00009 1.93078 A36 1.89655 0.00002 0.00003 0.00009 0.00013 1.89668 A37 1.89563 -0.00000 0.00010 -0.00022 -0.00014 1.89549 A38 1.88923 -0.00001 -0.00006 0.00027 0.00021 1.88944 A39 1.98184 -0.00016 -0.00010 -0.00011 -0.00024 1.98160 A40 2.14153 -0.00006 -0.00028 0.00115 0.00083 2.14236 A41 2.15950 0.00022 0.00048 -0.00102 -0.00058 2.15892 A42 1.92855 -0.00010 -0.00008 -0.00010 -0.00019 1.92836 A43 2.10614 0.00005 0.00008 0.00004 0.00013 2.10627 A44 2.24822 0.00005 0.00001 0.00003 0.00004 2.24826 A45 1.98930 0.00006 0.00012 -0.00010 0.00001 1.98931 A46 2.08887 -0.00004 -0.00002 0.00000 -0.00001 2.08886 A47 2.20492 -0.00002 -0.00010 0.00010 0.00001 2.20493 A48 2.11536 0.00000 -0.00005 -0.00001 -0.00005 2.11531 A49 2.09360 -0.00003 -0.00005 0.00012 0.00007 2.09367 A50 2.07422 0.00002 0.00010 -0.00011 -0.00001 2.07421 A51 2.10898 -0.00001 -0.00006 0.00011 0.00005 2.10903 A52 2.09816 0.00002 0.00010 -0.00019 -0.00009 2.09807 A53 2.07588 -0.00001 -0.00004 0.00008 0.00004 2.07592 A54 2.09072 -0.00001 -0.00010 0.00018 0.00008 2.09080 A55 2.09970 0.00000 -0.00009 0.00023 0.00014 2.09984 A56 2.09273 0.00001 0.00019 -0.00041 -0.00022 2.09250 A57 2.09424 -0.00007 -0.00010 0.00001 -0.00009 2.09414 A58 2.09607 0.00006 -0.00011 0.00043 0.00032 2.09639 A59 2.09287 0.00001 0.00021 -0.00044 -0.00022 2.09265 A60 2.09069 0.00001 -0.00016 0.00037 0.00022 2.09091 A61 2.09280 0.00000 0.00019 -0.00042 -0.00024 2.09256 A62 2.09969 -0.00001 -0.00003 0.00005 0.00002 2.09971 A63 2.10884 -0.00002 0.00000 -0.00011 -0.00011 2.10873 A64 2.08266 0.00002 0.00008 -0.00008 0.00000 2.08266 A65 2.09166 0.00001 -0.00008 0.00019 0.00011 2.09177 A66 2.09964 -0.00002 0.00011 0.00002 0.00011 2.09975 A67 2.14146 0.00003 -0.00002 -0.00028 -0.00032 2.14114 A68 2.04200 -0.00001 -0.00004 0.00025 0.00020 2.04220 A69 2.09501 0.00001 0.00003 -0.00011 -0.00008 2.09493 A70 2.08667 -0.00004 0.00004 -0.00031 -0.00027 2.08640 A71 2.10150 0.00003 -0.00005 0.00041 0.00035 2.10186 A72 2.07016 0.00003 -0.00001 0.00019 0.00018 2.07034 A73 2.07616 0.00000 0.00005 -0.00009 -0.00005 2.07611 A74 2.13686 -0.00004 -0.00003 -0.00010 -0.00013 2.13674 A75 2.06228 0.00002 0.00003 0.00012 0.00015 2.06242 A76 2.10086 -0.00003 0.00000 -0.00023 -0.00023 2.10063 A77 2.12005 0.00001 -0.00003 0.00011 0.00008 2.12013 A78 2.08259 0.00000 -0.00003 -0.00004 -0.00006 2.08252 A79 2.11944 0.00001 -0.00002 0.00017 0.00015 2.11959 A80 2.08116 -0.00002 0.00005 -0.00014 -0.00009 2.08107 A81 2.08339 0.00001 -0.00005 -0.00010 -0.00015 2.08324 A82 2.05216 -0.00003 -0.00000 0.00023 0.00022 2.05238 A83 2.14764 0.00002 0.00006 -0.00013 -0.00007 2.14756 A84 3.13748 0.00030 0.00077 0.01034 0.01111 3.14859 A85 3.14137 0.00008 0.00040 0.00429 0.00469 3.14606 D1 0.00005 0.00005 0.00027 0.00189 0.00215 0.00220 D2 3.11546 0.00002 0.00015 0.00281 0.00294 3.11840 D3 0.00747 -0.00004 -0.00010 -0.00168 -0.00179 0.00568 D4 -3.11131 -0.00001 -0.00010 -0.00069 -0.00079 -3.11210 D5 1.26286 0.00006 -0.00029 0.00059 0.00030 1.26317 D6 -0.84101 0.00001 -0.00042 0.00097 0.00055 -0.84046 D7 -2.93971 -0.00004 -0.00042 0.00105 0.00064 -2.93907 D8 0.00281 -0.00002 -0.00001 -0.00057 -0.00059 0.00223 D9 3.11214 -0.00000 -0.00054 0.00080 0.00028 3.11242 D10 -0.00353 -0.00001 -0.00014 -0.00015 -0.00030 -0.00383 D11 -3.13389 -0.00001 0.00031 -0.00128 -0.00098 -3.13487 D12 -3.10923 -0.00003 0.00040 -0.00170 -0.00129 -3.11052 D13 0.04360 -0.00003 0.00085 -0.00283 -0.00196 0.04163 D14 -1.57282 -0.00002 -0.00056 0.00058 0.00002 -1.57280 D15 2.56282 0.00003 -0.00075 0.00164 0.00088 2.56370 D16 0.52358 0.00001 -0.00067 0.00110 0.00044 0.52402 D17 1.52940 0.00000 -0.00118 0.00227 0.00109 1.53048 D18 -0.61814 0.00005 -0.00137 0.00332 0.00195 -0.61620 D19 -2.65738 0.00003 -0.00128 0.00278 0.00151 -2.65588 D20 -0.00130 0.00005 0.00017 0.00114 0.00132 0.00002 D21 3.13354 -0.00001 -0.00009 -0.00015 -0.00024 3.13330 D22 -0.00072 -0.00005 -0.00025 -0.00124 -0.00150 -0.00221 D23 -3.13543 0.00000 0.00001 0.00008 0.00009 -3.13534 D24 0.00251 0.00004 0.00023 0.00079 0.00102 0.00353 D25 3.13237 0.00003 -0.00024 0.00196 0.00172 3.13410 D26 -0.00761 -0.00004 -0.00035 -0.00154 -0.00189 -0.00950 D27 -3.12271 -0.00001 -0.00017 -0.00251 -0.00271 -3.12542 D28 0.01370 0.00001 0.00027 0.00021 0.00048 0.01417 D29 3.14121 0.00000 0.00020 0.00095 0.00114 -3.14083 D30 0.91328 -0.00003 0.00015 0.00116 0.00131 0.91459 D31 3.02851 0.00005 0.00018 0.00033 0.00051 3.02902 D32 -1.14052 0.00008 0.00031 0.00055 0.00086 -1.13966 D33 3.04442 -0.00006 0.00043 0.00034 0.00077 3.04519 D34 -1.12354 0.00003 0.00046 -0.00049 -0.00002 -1.12356 D35 0.99062 0.00006 0.00059 -0.00027 0.00032 0.99095 D36 -1.15088 -0.00008 0.00026 0.00055 0.00081 -1.15007 D37 0.96435 0.00001 0.00030 -0.00028 0.00002 0.96437 D38 3.07851 0.00004 0.00043 -0.00006 0.00036 3.07888 D39 -1.05730 0.00008 0.00215 0.00108 0.00323 -1.05406 D40 1.07233 0.00008 0.00254 -0.00037 0.00218 1.07451 D41 3.13592 0.00011 0.00236 0.00040 0.00276 3.13868 D42 3.11574 -0.00005 0.00197 0.00111 0.00308 3.11882 D43 -1.03782 -0.00005 0.00236 -0.00034 0.00202 -1.03580 D44 1.02577 -0.00003 0.00218 0.00043 0.00260 1.02838 D45 1.00832 0.00002 0.00198 0.00099 0.00297 1.01129 D46 3.13794 0.00002 0.00237 -0.00046 0.00191 3.13985 D47 -1.08165 0.00005 0.00219 0.00031 0.00249 -1.07916 D48 -0.01551 0.00004 0.00014 -0.00098 -0.00083 -0.01634 D49 3.14094 0.00005 -0.00016 -0.00029 -0.00046 3.14048 D50 2.06664 0.00005 0.00018 -0.00025 -0.00007 2.06657 D51 -1.06011 0.00007 -0.00013 0.00044 0.00031 -1.05980 D52 -2.11398 0.00001 0.00028 -0.00022 0.00006 -2.11393 D53 1.04246 0.00003 -0.00003 0.00047 0.00043 1.04289 D54 1.00609 0.00011 0.00053 -0.00209 -0.00156 1.00452 D55 3.10164 0.00010 0.00055 -0.00213 -0.00158 3.10006 D56 -1.09093 0.00012 0.00039 -0.00143 -0.00104 -1.09198 D57 -1.13353 -0.00012 0.00024 0.00000 0.00026 -1.13327 D58 0.96203 -0.00013 0.00027 -0.00003 0.00024 0.96227 D59 3.05264 -0.00011 0.00011 0.00066 0.00078 3.05342 D60 3.08522 0.00000 0.00051 -0.00170 -0.00118 3.08404 D61 -1.10240 -0.00001 0.00053 -0.00173 -0.00120 -1.10360 D62 0.98821 0.00001 0.00038 -0.00104 -0.00066 0.98755 D63 2.37384 -0.00000 0.00122 -0.00061 0.00062 2.37446 D64 -0.79661 -0.00004 0.00107 0.00043 0.00149 -0.79512 D65 -1.75844 -0.00002 0.00131 -0.00219 -0.00088 -1.75931 D66 1.35430 -0.00006 0.00116 -0.00116 -0.00000 1.35430 D67 0.31378 -0.00004 0.00113 -0.00079 0.00034 0.31412 D68 -2.85667 -0.00008 0.00097 0.00025 0.00122 -2.85546 D69 -0.01339 0.00002 -0.00006 0.00121 0.00115 -0.01224 D70 -3.13980 0.00003 0.00001 0.00042 0.00043 -3.13936 D71 3.10302 -0.00001 -0.00007 0.00012 0.00005 3.10307 D72 -0.02339 0.00000 0.00001 -0.00068 -0.00067 -0.02405 D73 2.86144 0.00002 -0.00034 0.00048 0.00015 2.86158 D74 -0.28150 0.00001 -0.00030 0.00062 0.00031 -0.28119 D75 -0.29612 0.00001 -0.00042 0.00132 0.00090 -0.29522 D76 2.84412 0.00000 -0.00038 0.00145 0.00107 2.84519 D77 3.12950 -0.00001 0.00002 0.00008 0.00009 3.12959 D78 -0.03162 -0.00000 0.00012 -0.00027 -0.00015 -0.03178 D79 -0.01076 -0.00000 -0.00001 -0.00005 -0.00007 -0.01083 D80 3.11130 0.00000 0.00009 -0.00041 -0.00032 3.11099 D81 -3.13264 0.00000 -0.00004 -0.00007 -0.00011 -3.13275 D82 0.00069 0.00000 -0.00010 0.00005 -0.00006 0.00063 D83 0.00764 -0.00000 -0.00001 0.00006 0.00005 0.00769 D84 3.14096 -0.00000 -0.00007 0.00018 0.00010 3.14107 D85 0.00641 0.00000 0.00004 0.00001 0.00005 0.00646 D86 3.13820 0.00000 0.00006 -0.00013 -0.00007 3.13812 D87 -3.11590 -0.00000 -0.00007 0.00036 0.00030 -3.11560 D88 0.01588 0.00000 -0.00005 0.00022 0.00017 0.01606 D89 3.13921 0.00000 -0.00003 -0.00005 -0.00007 3.13914 D90 0.00119 -0.00000 -0.00005 0.00002 -0.00002 0.00117 D91 0.00738 0.00000 -0.00004 0.00009 0.00005 0.00744 D92 -3.13063 -0.00000 -0.00006 0.00016 0.00010 -3.13053 D93 3.14090 -0.00000 0.00000 0.00006 0.00006 3.14096 D94 0.00274 -0.00000 0.00007 -0.00013 -0.00006 0.00268 D95 -0.00427 0.00000 0.00002 -0.00001 0.00001 -0.00426 D96 3.14076 0.00000 0.00009 -0.00020 -0.00011 3.14065 D97 -0.00022 0.00000 0.00000 -0.00003 -0.00002 -0.00024 D98 -3.13350 0.00000 0.00007 -0.00014 -0.00007 -3.13358 D99 3.13793 -0.00000 -0.00007 0.00015 0.00009 3.13802 D100 0.00465 0.00000 0.00001 0.00004 0.00004 0.00469 D101 -3.12744 -0.00000 -0.00008 0.00022 0.00013 -3.12731 D102 0.01311 0.00001 0.00007 -0.00031 -0.00024 0.01287 D103 0.00013 -0.00002 0.00021 -0.00043 -0.00023 -0.00010 D104 3.14068 -0.00001 0.00036 -0.00097 -0.00060 3.14008 D105 -0.01247 0.00004 0.00023 -0.00080 -0.00058 -0.01305 D106 3.12778 -0.00001 0.00002 -0.00013 -0.00012 3.12766 D107 -3.13968 0.00005 -0.00009 -0.00013 -0.00022 -3.13989 D108 0.00057 0.00001 -0.00029 0.00054 0.00025 0.00082 D109 3.14111 0.00001 -0.00007 0.00010 0.00003 3.14114 D110 -0.00074 0.00001 -0.00001 0.00020 0.00019 -0.00055 D111 0.00057 -0.00000 -0.00024 0.00063 0.00040 0.00098 D112 -3.14128 0.00001 -0.00018 0.00073 0.00056 -3.14072 D113 -3.14122 0.00000 -0.00006 0.00007 0.00002 -3.14120 D114 0.00001 -0.00000 0.00003 0.00008 0.00011 0.00012 D115 0.00063 -0.00000 -0.00012 -0.00003 -0.00014 0.00049 D116 -3.14133 -0.00001 -0.00003 -0.00002 -0.00005 -3.14137 D117 0.00006 -0.00001 0.00004 0.00011 0.00015 0.00021 D118 -3.14069 -0.00001 0.00005 0.00016 0.00021 -3.14049 D119 -3.14116 -0.00000 -0.00006 0.00011 0.00005 -3.14110 D120 0.00127 -0.00001 -0.00005 0.00016 0.00011 0.00138 D121 3.13960 -0.00004 -0.00003 0.00028 0.00025 3.13984 D122 -0.00068 0.00000 0.00017 -0.00038 -0.00021 -0.00089 D123 -0.00281 -0.00003 -0.00004 0.00023 0.00019 -0.00263 D124 3.14010 0.00001 0.00016 -0.00043 -0.00027 3.13983 Item Value Threshold Converged? Maximum Force 0.000301 0.000002 NO RMS Force 0.000066 0.000001 NO Maximum Displacement 0.023558 0.000006 NO RMS Displacement 0.005798 0.000004 NO Predicted change in Energy=-3.690142D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974553 7.956147 6.685785 2 9 0 -2.005543 10.813930 2.792799 3 9 0 2.382157 9.367475 -0.047118 4 8 0 1.075090 8.420378 4.467293 5 7 0 1.115930 11.191531 5.104382 6 7 0 2.109265 10.913773 5.975951 7 7 0 2.717513 12.597487 4.591639 8 7 0 -0.491660 7.382666 6.486134 9 7 0 3.782802 4.238251 11.972462 10 6 0 3.043240 11.781562 5.627365 11 6 0 1.496665 12.192253 4.288508 12 6 0 -0.112657 10.430389 5.113122 13 6 0 -0.060115 9.191738 4.176116 14 6 0 -1.359549 8.340720 4.371588 15 6 0 -1.376470 7.117991 3.444724 16 6 0 -1.480124 7.888428 5.801151 17 6 0 -2.188578 7.263011 8.043560 18 6 0 -0.865895 7.029137 7.764995 19 6 0 2.992483 4.717950 11.266916 20 6 0 0.125631 6.442983 8.677562 21 6 0 -0.107484 6.378190 10.059442 22 6 0 0.826257 5.811252 10.911286 23 6 0 2.024808 5.301122 10.391286 24 6 0 2.273230 5.368258 9.013473 25 6 0 1.329909 5.934521 8.170116 26 6 0 0.062928 9.647867 2.726480 27 6 0 1.180270 9.293079 1.968841 28 6 0 1.294359 9.725254 0.656154 29 6 0 0.328841 10.510821 0.045536 30 6 0 -0.790524 10.872105 0.788903 31 6 0 -0.902299 10.439969 2.100649 32 1 0 3.991511 11.831068 6.145705 33 1 0 0.860737 12.591081 3.510490 34 1 0 0.897953 7.983000 5.323343 35 1 0 -2.217994 8.976939 4.138433 36 1 0 -2.738243 7.048782 8.948839 37 1 0 -1.019177 6.790568 10.479305 38 1 0 0.638640 5.768531 11.978746 39 1 0 3.200620 4.974484 8.611490 40 1 0 1.518001 5.980120 7.103306 41 1 0 1.954619 8.680975 2.413900 42 1 0 0.452214 10.829790 -0.983252 43 1 0 -1.578440 11.484176 0.363905 44 1 0 -0.936698 11.087948 4.831181 45 1 0 -0.264805 10.103222 6.143137 46 1 0 -0.494440 6.498212 3.621403 47 1 0 -2.269965 6.514839 3.625708 48 1 0 -1.379817 7.429037 2.397217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925571 0.000000 3 F 8.718840 5.423032 0.000000 4 O 4.640779 4.245389 4.794301 0.000000 5 N 5.449825 3.902511 5.609676 2.843737 0.000000 6 N 5.924240 5.203275 6.224376 3.092343 1.350369 7 N 7.637218 5.359492 5.662465 4.490129 2.191959 8 N 2.556072 5.263663 7.408216 2.758127 4.359017 9 N 9.350591 12.689000 13.143098 9.008299 10.130687 10 C 7.208876 5.870374 6.201984 4.064104 2.082348 11 C 6.609336 4.049985 5.249869 3.799571 1.346126 12 C 4.097023 3.018944 5.829404 2.422392 1.445282 13 C 4.039687 2.886133 4.881729 1.403022 2.498787 14 C 2.848095 3.004439 5.880438 2.437821 3.846051 15 C 3.709563 3.805352 5.601822 2.958379 5.055714 16 C 1.737953 4.229044 7.162893 2.931086 4.258576 17 C 1.715152 6.341374 9.527825 4.978022 5.915387 18 C 2.543714 6.351865 8.777629 4.071585 5.322782 19 C 8.190128 11.573760 12.247365 7.976167 9.132663 20 C 3.983463 7.633972 9.474418 4.747413 6.024700 21 C 4.700169 8.722530 10.829436 6.069690 7.015526 22 C 6.074668 9.947649 11.625582 6.956616 7.921581 23 C 6.765612 10.216252 11.208176 6.762057 7.967078 24 C 6.297184 9.309137 9.904539 5.605240 7.108504 25 C 4.981827 7.990583 8.967460 4.467137 6.089390 26 C 5.269185 2.375431 3.626333 2.358311 3.024256 27 C 6.426469 3.625093 2.348224 2.648572 3.666044 28 C 7.596698 4.079194 1.343838 4.034299 4.687061 29 C 7.844213 3.617828 2.352006 4.947603 5.164765 30 C 6.931523 2.344196 3.609536 4.798128 4.728632 31 C 5.611335 1.355015 4.068267 3.686437 3.696012 32 H 7.989540 6.945589 6.856410 4.791178 3.124473 33 H 6.802541 3.448030 5.036162 4.284412 2.136436 34 H 4.105274 4.779970 5.741209 0.977495 3.223372 35 H 2.846648 2.287007 6.231592 3.355937 4.117344 36 H 2.449605 7.253276 10.607642 6.042105 6.840823 37 H 4.424122 8.731709 11.358481 6.571645 7.267527 38 H 6.771725 10.808764 12.673344 7.977763 8.768900 39 H 7.122599 9.749894 9.743702 5.793654 7.436223 40 H 4.925652 7.373029 7.959240 3.619336 5.596084 41 H 6.562859 4.513972 2.590498 2.248979 3.774253 42 H 8.877764 4.505483 2.596034 5.991801 6.134384 43 H 7.373079 2.555615 4.509512 5.767658 5.460531 44 H 4.171401 2.317870 6.145943 3.360898 2.073318 45 H 3.499590 3.841880 6.772517 2.726854 2.042023 46 H 4.203210 4.647090 5.474078 2.621770 5.178780 47 H 3.455124 4.387008 6.577949 3.940652 5.960051 48 H 4.605740 3.464898 4.887204 3.360735 5.264395 6 7 8 9 10 6 N 0.000000 7 N 2.263002 0.000000 8 N 4.415180 6.409544 0.000000 9 N 9.128059 11.202152 7.632703 0.000000 10 C 1.321696 1.358146 5.708177 9.884773 0.000000 11 C 2.203918 1.321579 5.649347 11.293172 2.086409 12 C 2.432092 3.602515 3.364138 10.028346 3.471283 13 C 3.303184 4.414409 2.965663 10.004402 4.294663 14 C 4.607304 5.898383 2.478387 10.052229 5.727209 15 C 5.741552 6.935487 3.178540 10.374648 6.785769 16 C 4.697551 6.423263 1.304630 8.894227 5.970554 17 C 6.006207 8.027585 2.306388 7.761625 7.323061 18 C 5.209861 7.342855 1.378593 6.863105 6.514318 19 C 8.195280 10.330636 6.488131 1.162975 9.038901 20 C 5.587618 7.828827 2.463008 5.393710 6.805628 21 C 6.493103 8.749693 3.731634 4.834595 7.665950 22 C 7.213832 9.464025 4.877317 3.513059 8.275230 23 C 7.141721 9.346266 5.090742 2.592365 8.107296 24 C 6.325042 8.485973 4.253222 3.508752 7.293086 25 C 5.496791 7.689347 2.872461 4.832375 6.602195 26 C 4.043398 4.384734 4.424217 11.339735 4.674403 27 C 4.421154 4.490133 5.181791 11.506385 4.800834 28 C 5.511523 5.075739 6.531941 12.820233 5.656848 29 C 6.205006 5.543192 7.206932 13.911381 6.335579 30 C 5.942724 5.453812 6.687596 13.783879 6.239838 31 C 4.930717 4.895197 5.361735 12.564401 5.459385 32 H 2.100737 2.150718 6.324792 9.573167 1.081824 33 H 3.232751 2.148613 6.149067 12.243905 3.146395 34 H 3.237685 5.013948 1.908797 8.158203 4.373072 35 H 5.084581 6.137832 3.321692 10.946997 6.145195 36 H 6.875649 8.918440 3.350154 7.717863 8.176609 37 H 6.860624 9.074567 4.071151 5.639401 8.059440 38 H 8.041754 10.272570 5.835392 3.496792 9.070760 39 H 6.588799 8.631499 4.893813 3.489571 7.434116 40 H 5.095238 7.178916 2.527206 5.645539 6.177498 41 H 4.206840 4.545725 4.924731 10.697951 4.596204 42 H 7.154255 6.271821 8.280416 14.912804 7.163766 43 H 6.739405 6.129307 7.448836 14.697106 7.010876 44 H 3.258638 3.960977 4.082406 10.963116 4.117635 45 H 2.514190 4.186015 2.751460 9.206630 3.745132 46 H 5.640953 6.961261 2.998157 9.651031 6.667298 47 H 6.637161 7.925059 3.478150 10.558747 7.744362 48 H 6.092980 6.951005 4.184521 11.336625 6.995839 11 12 13 14 15 11 C 0.000000 12 C 2.524692 0.000000 13 C 3.382202 1.554026 0.000000 14 C 4.795745 2.543881 1.565557 0.000000 15 C 5.891945 3.918259 2.562840 1.534415 0.000000 16 C 5.447226 2.967308 2.521067 1.504246 2.481343 17 C 7.209637 4.788444 4.817413 3.915625 4.672242 18 C 6.657734 4.378163 4.266869 3.671396 4.351244 19 C 10.334451 8.952265 8.922589 8.922455 9.275486 20 C 7.361905 5.353636 5.277611 4.934428 5.485850 21 C 8.347473 6.394250 6.521643 6.145801 6.775849 22 C 9.221053 7.472396 7.587876 7.344631 7.893613 23 C 9.220115 7.664017 7.623132 7.545183 7.945089 24 C 8.336381 6.821317 6.592687 6.601493 6.884246 25 C 7.365725 5.624860 5.337946 5.239446 5.572650 26 C 3.312013 2.517782 1.524676 2.537411 2.998002 27 C 3.726416 3.584917 2.533947 3.623653 3.666900 28 C 4.395567 4.726677 3.809117 4.771228 4.659107 29 C 4.711034 5.087417 4.353499 5.125888 5.096455 30 C 4.384206 4.399259 3.851018 4.423498 4.635740 31 C 3.689479 3.114260 2.564160 3.126194 3.614818 32 H 3.131117 4.457839 5.221209 6.630525 7.636990 33 H 1.081101 2.860859 3.584210 4.872036 5.913048 34 H 4.375746 2.656170 1.922257 2.475907 3.074159 35 H 4.915227 2.737696 2.168871 1.093648 2.155246 36 H 8.130708 5.748190 5.877373 4.951881 5.670494 37 H 8.592650 6.547213 6.812900 6.310549 7.051255 38 H 10.056847 8.332717 8.549131 8.275129 8.871936 39 H 8.584162 7.278962 6.934707 7.078379 7.227714 40 H 6.820128 5.140503 4.623135 4.616818 4.801868 41 H 4.006613 3.823595 2.724966 3.864198 3.821214 42 H 5.544243 6.135501 5.437350 6.176752 6.060405 43 H 5.035887 5.080752 4.700376 5.098113 5.347504 44 H 2.726763 1.091291 2.189319 2.817319 4.228028 45 H 3.302496 1.091384 2.177584 2.728234 4.174785 46 H 6.068908 4.222914 2.784138 2.169338 1.092392 47 H 6.845424 4.711465 3.514565 2.172334 1.093106 48 H 5.877019 4.241455 2.830760 2.174791 1.092717 16 17 18 19 20 16 C 0.000000 17 C 2.433403 0.000000 18 C 2.229875 1.371782 0.000000 19 C 7.741495 6.611411 5.700186 0.000000 20 C 3.597430 2.535738 1.469517 4.230760 0.000000 21 C 4.722076 3.029462 2.502680 3.718089 1.402901 22 C 5.978925 4.406891 3.774357 2.452410 2.424765 23 C 6.328353 5.207058 4.270785 1.429410 2.801352 24 C 5.545984 4.943536 3.764482 2.453209 2.424882 25 C 4.162456 3.763064 2.486737 3.719458 1.402256 26 C 3.863966 6.247252 5.753876 10.287149 6.759482 27 C 4.872098 7.236886 6.550391 10.519987 7.364934 28 C 6.127209 8.530373 7.903883 11.855168 8.745412 29 C 6.578480 8.991888 8.552167 12.906266 9.544657 30 C 5.873713 8.222540 7.964919 12.726882 9.093261 31 C 4.531882 6.860449 6.612103 11.486134 7.764555 32 H 6.752920 7.915965 7.019618 8.821639 7.098366 33 H 5.730768 7.631211 7.212301 11.255784 8.064622 34 H 2.427446 4.176678 3.159538 7.097441 3.770798 35 H 2.119892 4.264790 4.332904 9.803231 5.702386 36 H 3.492250 1.080535 2.215301 6.606624 2.939788 37 H 4.827307 2.742910 2.729082 4.583612 2.162794 38 H 6.866281 5.070732 4.648490 2.674135 3.408207 39 H 6.188573 5.882462 4.634080 2.675896 3.408286 40 H 3.784971 4.033437 2.687234 4.593781 2.152027 41 H 4.888666 7.132305 6.270413 9.754929 6.898353 42 H 7.642883 10.058779 9.628821 13.923871 10.615181 43 H 6.519410 8.784509 8.667827 13.621703 9.870885 44 H 3.387194 5.149439 5.008615 9.870867 6.123633 45 H 2.549366 3.921646 3.527283 8.115676 4.469127 46 H 2.766870 4.796925 4.193949 8.589635 5.094338 47 H 2.691309 4.481495 4.401092 9.450409 5.591536 48 H 3.436257 5.706386 5.407131 10.253710 6.533101 21 22 23 24 25 21 C 0.000000 22 C 1.385255 0.000000 23 C 2.411818 1.402554 0.000000 24 C 2.789591 2.427277 1.401639 0.000000 25 C 2.415055 2.789780 2.411986 1.386275 0.000000 26 C 8.030701 9.071568 9.027315 7.920023 6.710243 27 C 8.695557 9.602904 9.358768 8.137912 7.053943 28 C 10.079178 10.986641 10.718177 9.475568 8.416089 29 C 10.841924 11.848962 11.706913 10.519053 9.378351 30 C 10.324955 11.431922 11.452847 10.359655 9.130075 31 C 8.970628 10.101498 10.183829 9.142941 7.881640 32 H 7.864667 8.304685 8.033249 7.276297 6.778764 33 H 9.078890 10.036885 10.091775 9.189512 8.138921 34 H 5.100682 5.995560 5.843485 4.727084 3.533691 35 H 6.801919 8.072211 8.403046 7.547164 6.172390 36 H 2.933262 4.253039 5.274621 5.286133 4.289271 37 H 1.085138 2.133377 3.389991 3.874478 3.403436 38 H 2.147583 1.084664 2.158694 3.409538 3.874412 39 H 3.874340 3.409816 2.157985 1.084758 2.148497 40 H 3.396969 3.873982 3.395395 2.143241 1.084224 41 H 8.246781 9.039585 8.664123 7.391209 6.408378 42 H 11.919358 12.915327 12.744385 11.535984 10.417205 43 H 11.056140 12.215232 12.319169 11.271860 10.009700 44 H 7.085487 8.241311 8.554101 7.778820 6.545518 45 H 5.407222 6.507432 6.808029 6.091004 4.902023 46 H 6.450774 7.440332 7.321950 6.165323 4.933233 47 H 6.788809 7.947407 8.105013 7.140258 5.826449 48 H 7.837908 8.942783 8.945649 7.833671 6.550004 26 27 28 29 30 26 C 0.000000 27 C 1.395831 0.000000 28 C 2.410117 1.386702 0.000000 29 C 2.828933 2.430417 1.386432 0.000000 30 C 2.445678 2.787401 2.383197 1.391438 0.000000 31 C 1.396694 2.381139 2.724462 2.396710 1.385609 32 H 5.647232 5.638320 6.468713 7.236730 7.244501 33 H 3.148599 3.654531 4.067951 4.076310 3.617814 34 H 3.195739 3.612297 4.997524 5.879542 5.635515 35 H 2.765205 4.044165 5.002287 5.058751 4.104713 36 H 7.302023 8.313361 9.601771 10.033021 9.219325 37 H 8.333151 9.139372 10.509954 11.158896 10.517372 38 H 10.049135 10.626100 12.011941 12.844718 12.381501 39 H 8.143645 8.176604 9.459970 10.595929 10.578470 40 H 5.892895 6.119844 7.459345 8.470742 8.314595 41 H 2.147343 1.082758 2.148519 3.405970 3.870074 42 H 3.912876 3.406817 2.148687 1.084143 2.164884 43 H 3.412899 3.871332 3.381153 2.164833 1.084466 44 H 2.739133 3.986991 4.925992 4.983679 4.050674 45 H 3.462412 4.491026 5.716716 6.139975 5.434646 46 H 3.321427 3.653341 4.733531 5.437431 5.219355 47 H 4.008350 4.729476 5.641757 5.961484 5.405735 48 H 2.667046 3.195654 3.931302 4.236426 3.845602 31 32 33 34 35 31 C 0.000000 32 H 6.499770 0.000000 33 H 3.118210 4.162177 0.000000 34 H 4.434339 5.005398 4.951992 0.000000 35 H 2.832679 7.122721 4.789042 3.478657 0.000000 36 H 7.859296 8.718796 8.558351 5.219090 5.208498 37 H 9.139675 8.324285 9.259828 5.628608 6.813519 38 H 11.035109 9.056516 10.876942 7.018939 8.940065 39 H 9.439095 7.329281 9.460856 5.016508 8.086363 40 H 7.125635 6.424083 7.552822 2.750319 5.632855 41 H 3.369594 5.291350 4.205712 3.173101 4.524634 42 H 3.390739 8.021920 4.843836 6.933688 6.065865 43 H 2.136309 8.035789 4.132290 6.556430 4.576278 44 H 2.806575 5.154362 2.689685 3.639899 2.564757 45 H 4.106276 4.593657 3.793036 2.553313 3.017002 46 H 4.244584 7.411830 6.242745 2.653291 3.063013 47 H 4.427523 8.591784 6.836321 3.882418 2.515457 48 H 3.062954 7.891781 5.736389 3.749310 2.475959 36 37 38 39 40 36 H 0.000000 37 H 2.316072 0.000000 38 H 4.714098 2.457894 0.000000 39 H 6.299731 4.959192 4.304958 0.000000 40 H 4.760634 4.300171 4.958625 2.473283 0.000000 41 H 8.209289 8.801583 10.084662 7.328077 5.429161 42 H 11.096011 12.242161 13.916339 11.571405 9.489342 43 H 9.732366 11.165305 13.133490 11.542883 9.235914 44 H 6.042808 7.097575 9.047959 8.293526 6.105571 45 H 4.829022 5.508639 7.325305 6.663774 4.593505 46 H 5.806836 6.884158 8.465310 6.393448 4.054872 47 H 5.370298 6.972251 8.876385 7.560292 5.169942 48 H 6.701765 8.115285 9.931623 8.100767 5.713491 41 42 43 44 45 41 H 0.000000 42 H 4.291301 0.000000 43 H 4.954081 2.523215 0.000000 44 H 4.471742 5.983590 4.530495 0.000000 45 H 4.566819 7.199127 6.085408 1.772669 0.000000 46 H 3.495771 6.392306 6.053610 4.767057 4.405448 47 H 4.899769 6.875433 5.984302 4.913663 4.820228 48 H 3.561754 5.133131 4.540700 4.416804 4.735655 46 47 48 46 H 0.000000 47 H 1.775608 0.000000 48 H 1.774531 1.771246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295725 0.0725206 0.0656053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.6648769578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.003803 -0.000112 -0.000525 Rot= 1.000000 -0.000010 0.000019 -0.000109 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2247 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 708. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2124 320. Error on total polarization charges = 0.00891 SCF Done: E(RAPF) = -1794.20609583 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000067105 0.000092674 0.000074324 2 9 0.000017622 0.000105713 -0.000024087 3 9 0.000030811 -0.000011349 -0.000015763 4 8 0.000116303 0.000107358 -0.000076697 5 7 0.000043564 -0.000022232 0.000005321 6 7 0.000032042 0.000002850 -0.000085159 7 7 0.000095038 -0.000052906 -0.000057704 8 7 -0.000081183 -0.000119507 0.000141782 9 7 -0.000074372 0.000136842 0.000304084 10 6 0.000024003 0.000092490 0.000110586 11 6 -0.000071854 0.000111511 -0.000000228 12 6 -0.000044665 0.000138387 0.000036873 13 6 0.000097087 -0.000083632 -0.000069840 14 6 -0.000138064 -0.000113554 0.000053843 15 6 -0.000053899 -0.000025510 -0.000033360 16 6 -0.000228968 -0.000087146 -0.000003821 17 6 -0.000042736 -0.000080022 -0.000006829 18 6 -0.000035841 0.000058823 -0.000015923 19 6 0.000190976 -0.000289515 -0.000639638 20 6 -0.000044492 0.000024190 -0.000000537 21 6 -0.000058175 0.000004107 0.000107802 22 6 -0.000084810 0.000058223 0.000006617 23 6 -0.000134370 0.000144739 0.000302450 24 6 0.000113195 -0.000030323 -0.000063445 25 6 0.000085234 -0.000050244 -0.000015929 26 6 -0.000021192 0.000102150 -0.000027379 27 6 0.000005125 0.000025135 0.000020638 28 6 0.000011456 -0.000002531 -0.000028836 29 6 -0.000043508 0.000023537 0.000039163 30 6 -0.000018798 0.000025551 0.000000032 31 6 0.000022825 -0.000101448 -0.000080350 32 1 0.000002764 -0.000007146 0.000002857 33 1 0.000004398 -0.000001107 0.000027423 34 1 0.000224970 -0.000043570 0.000049333 35 1 0.000029100 -0.000129424 0.000063617 36 1 -0.000019636 -0.000011508 -0.000003682 37 1 0.000010272 -0.000023221 0.000010522 38 1 -0.000030538 0.000012740 0.000001458 39 1 0.000009187 -0.000000134 -0.000025599 40 1 0.000020897 -0.000022122 0.000019997 41 1 -0.000010107 -0.000014039 -0.000005324 42 1 0.000001905 0.000002800 -0.000010918 43 1 0.000006818 0.000000587 -0.000004834 44 1 -0.000002820 -0.000010376 0.000009155 45 1 -0.000018978 0.000058728 -0.000067271 46 1 -0.000013923 -0.000014268 -0.000015020 47 1 0.000017786 0.000028554 -0.000004067 48 1 -0.000007556 -0.000010854 -0.000005635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639638 RMS 0.000094534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685993 RMS 0.000108637 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 5.38D-06 DEPred=-3.69D-08 R=-1.46D+02 Trust test=-1.46D+02 RLast= 1.74D-02 DXMaxT set to 6.87D-02 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00239 0.00309 0.00545 0.00740 0.00854 Eigenvalues --- 0.01050 0.01165 0.01267 0.01477 0.01600 Eigenvalues --- 0.01703 0.01765 0.01791 0.01963 0.02057 Eigenvalues --- 0.02069 0.02131 0.02138 0.02149 0.02169 Eigenvalues --- 0.02172 0.02174 0.02189 0.02194 0.02206 Eigenvalues --- 0.02210 0.02228 0.02233 0.02242 0.02253 Eigenvalues --- 0.02256 0.02260 0.02302 0.02436 0.02458 Eigenvalues --- 0.02512 0.02947 0.04137 0.04355 0.04889 Eigenvalues --- 0.05094 0.05407 0.05528 0.05610 0.05859 Eigenvalues --- 0.06110 0.06870 0.07789 0.09583 0.12709 Eigenvalues --- 0.15393 0.15792 0.15961 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16011 0.16048 0.16210 0.17001 Eigenvalues --- 0.18490 0.18716 0.20626 0.21464 0.22026 Eigenvalues --- 0.22129 0.22432 0.22971 0.23461 0.23531 Eigenvalues --- 0.23822 0.24100 0.24520 0.24864 0.24986 Eigenvalues --- 0.24998 0.24999 0.25109 0.25231 0.25470 Eigenvalues --- 0.26429 0.27305 0.28609 0.29067 0.29153 Eigenvalues --- 0.30211 0.30996 0.33334 0.34395 0.34467 Eigenvalues --- 0.34538 0.34583 0.34597 0.34773 0.35279 Eigenvalues --- 0.35340 0.35414 0.35449 0.35484 0.35493 Eigenvalues --- 0.35618 0.35754 0.35819 0.35867 0.35971 Eigenvalues --- 0.35984 0.38353 0.41009 0.41600 0.42346 Eigenvalues --- 0.42875 0.43086 0.44576 0.45400 0.46476 Eigenvalues --- 0.46613 0.46677 0.46885 0.46925 0.47451 Eigenvalues --- 0.47628 0.47996 0.48356 0.49748 0.51964 Eigenvalues --- 0.52293 0.53495 0.54174 0.56256 0.59215 Eigenvalues --- 0.63002 0.64222 1.25917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.17046543D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42845 0.70270 -0.05920 3.00000 -1.03223 RFO-DIIS coefs: -0.70052 -0.42708 -0.91212 Iteration 1 RMS(Cart)= 0.00254016 RMS(Int)= 0.00000955 Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28426 0.00003 0.00021 -0.00033 -0.00012 3.28413 R2 3.24117 -0.00005 -0.00008 0.00008 -0.00000 3.24116 R3 2.56061 0.00000 -0.00004 0.00004 -0.00000 2.56061 R4 2.53949 0.00004 0.00010 -0.00011 -0.00002 2.53947 R5 2.65133 0.00024 0.00040 -0.00048 -0.00008 2.65125 R6 1.84720 0.00002 -0.00016 0.00030 0.00014 1.84734 R7 2.55183 0.00002 0.00009 -0.00010 -0.00001 2.55181 R8 2.54381 0.00008 -0.00003 0.00001 -0.00002 2.54379 R9 2.73119 0.00017 0.00017 -0.00019 -0.00002 2.73117 R10 2.49764 0.00003 -0.00001 0.00003 0.00002 2.49766 R11 2.56652 0.00001 0.00001 0.00000 0.00001 2.56653 R12 2.49742 0.00008 0.00011 -0.00008 0.00003 2.49745 R13 2.46539 0.00007 -0.00015 0.00025 0.00010 2.46549 R14 2.60516 0.00003 -0.00007 0.00011 0.00003 2.60519 R15 2.19770 0.00008 0.00002 -0.00001 0.00001 2.19771 R16 2.04435 0.00000 0.00001 0.00000 0.00001 2.04436 R17 2.04298 -0.00002 -0.00001 -0.00000 -0.00001 2.04298 R18 2.93668 0.00023 0.00006 -0.00002 0.00004 2.93672 R19 2.06224 -0.00001 -0.00002 0.00001 -0.00001 2.06223 R20 2.06242 -0.00008 0.00002 -0.00006 -0.00003 2.06239 R21 2.95847 0.00069 0.00004 0.00012 0.00017 2.95864 R22 2.88122 0.00018 0.00029 -0.00028 0.00001 2.88123 R23 2.89962 0.00005 0.00007 -0.00007 -0.00000 2.89962 R24 2.84261 0.00027 -0.00032 0.00049 0.00017 2.84278 R25 2.06669 -0.00011 -0.00002 -0.00004 -0.00006 2.06663 R26 2.06432 -0.00001 0.00000 0.00001 0.00001 2.06433 R27 2.06567 -0.00003 0.00001 -0.00004 -0.00003 2.06564 R28 2.06494 0.00000 -0.00005 0.00008 0.00003 2.06496 R29 2.59229 -0.00002 0.00009 -0.00012 -0.00003 2.59226 R30 2.04191 0.00001 -0.00000 0.00001 0.00001 2.04193 R31 2.77698 0.00002 -0.00001 -0.00000 -0.00001 2.77698 R32 2.70119 -0.00006 0.00000 -0.00005 -0.00005 2.70114 R33 2.65110 0.00009 -0.00001 0.00007 0.00005 2.65115 R34 2.64988 0.00013 -0.00002 0.00011 0.00009 2.64997 R35 2.61775 -0.00004 0.00006 -0.00011 -0.00005 2.61770 R36 2.05061 -0.00001 -0.00001 -0.00000 -0.00001 2.05061 R37 2.65044 0.00013 -0.00002 0.00011 0.00009 2.65053 R38 2.04972 0.00001 -0.00001 0.00003 0.00001 2.04973 R39 2.64871 0.00004 -0.00000 0.00003 0.00003 2.64874 R40 2.61968 -0.00005 0.00003 -0.00007 -0.00004 2.61964 R41 2.04990 0.00002 -0.00002 0.00004 0.00002 2.04992 R42 2.04889 -0.00002 -0.00001 0.00001 -0.00000 2.04889 R43 2.63774 0.00003 0.00007 -0.00008 -0.00001 2.63773 R44 2.63937 0.00006 0.00003 -0.00002 0.00001 2.63938 R45 2.62049 0.00003 -0.00003 0.00006 0.00003 2.62052 R46 2.04612 -0.00000 -0.00003 0.00004 0.00001 2.04613 R47 2.61998 0.00001 -0.00002 0.00004 0.00002 2.61999 R48 2.62944 -0.00003 -0.00003 0.00003 -0.00000 2.62943 R49 2.04873 0.00001 0.00000 0.00000 0.00001 2.04874 R50 2.61842 -0.00000 0.00003 -0.00005 -0.00002 2.61841 R51 2.04934 -0.00000 -0.00001 0.00001 0.00000 2.04934 A1 1.56396 0.00010 -0.00027 0.00040 0.00014 1.56409 A2 1.85576 0.00040 0.00151 -0.00193 -0.00042 1.85535 A3 1.91351 -0.00006 -0.00009 0.00005 -0.00004 1.91347 A4 2.10957 0.00004 -0.00011 0.00032 0.00020 2.10977 A5 2.25959 0.00002 0.00020 -0.00034 -0.00015 2.25944 A6 1.78701 0.00008 0.00012 0.00000 0.00012 1.78714 A7 1.78468 0.00001 0.00004 0.00006 0.00010 1.78479 A8 1.96145 0.00005 -0.00028 0.00034 0.00006 1.96151 A9 2.01097 -0.00003 -0.00009 -0.00006 -0.00015 2.01082 A10 2.12127 0.00001 0.00007 -0.00002 0.00006 2.12133 A11 2.15091 0.00002 0.00002 0.00007 0.00010 2.15101 A12 1.92859 0.00001 0.00003 -0.00005 -0.00003 1.92856 A13 2.14606 -0.00001 0.00003 -0.00008 -0.00007 2.14599 A14 2.20848 0.00000 -0.00002 0.00013 0.00010 2.20858 A15 1.96858 0.00011 0.00011 -0.00018 -0.00007 1.96851 A16 1.89970 -0.00005 -0.00003 0.00000 -0.00003 1.89967 A17 1.85676 -0.00002 -0.00009 0.00031 0.00022 1.85699 A18 1.92839 -0.00002 0.00006 -0.00017 -0.00011 1.92828 A19 1.91222 -0.00001 -0.00002 0.00011 0.00009 1.91230 A20 1.89567 -0.00000 -0.00004 -0.00005 -0.00009 1.89558 A21 1.91817 -0.00004 -0.00029 0.00049 0.00018 1.91836 A22 1.92496 0.00023 -0.00012 0.00021 0.00008 1.92504 A23 1.87182 -0.00010 0.00038 -0.00049 -0.00010 1.87172 A24 1.90702 0.00005 -0.00025 0.00033 0.00008 1.90710 A25 1.91511 -0.00004 0.00005 -0.00036 -0.00031 1.91481 A26 1.92657 -0.00009 0.00025 -0.00019 0.00007 1.92664 A27 1.94647 -0.00014 0.00041 -0.00054 -0.00015 1.94632 A28 1.92691 0.00059 -0.00035 0.00052 0.00016 1.92707 A29 1.88458 -0.00015 0.00012 -0.00009 0.00004 1.88462 A30 1.91089 -0.00024 -0.00015 0.00033 0.00015 1.91104 A31 1.90301 0.00010 0.00014 -0.00022 -0.00009 1.90292 A32 1.89084 -0.00016 -0.00012 0.00001 -0.00011 1.89072 A33 1.92358 0.00004 0.00025 -0.00032 -0.00008 1.92350 A34 1.92698 -0.00003 -0.00014 0.00015 0.00002 1.92699 A35 1.93078 0.00002 0.00002 0.00002 0.00003 1.93081 A36 1.89668 -0.00001 -0.00008 0.00010 0.00003 1.89671 A37 1.89549 -0.00002 0.00004 -0.00002 0.00000 1.89549 A38 1.88944 -0.00000 -0.00006 0.00007 0.00000 1.88944 A39 1.98160 -0.00012 0.00037 -0.00047 -0.00013 1.98147 A40 2.14236 -0.00021 -0.00026 0.00054 0.00023 2.14259 A41 2.15892 0.00033 0.00004 -0.00010 -0.00010 2.15882 A42 1.92836 -0.00005 0.00012 -0.00020 -0.00009 1.92828 A43 2.10627 0.00001 -0.00005 0.00006 0.00001 2.10627 A44 2.24826 0.00004 -0.00004 0.00013 0.00009 2.24835 A45 1.98931 0.00003 0.00010 -0.00008 0.00001 1.98932 A46 2.08886 -0.00002 -0.00011 0.00011 -0.00000 2.08886 A47 2.20493 -0.00001 0.00001 -0.00003 -0.00001 2.20492 A48 2.11531 0.00001 0.00009 -0.00016 -0.00006 2.11524 A49 2.09367 -0.00003 -0.00009 0.00010 0.00001 2.09368 A50 2.07421 0.00002 -0.00000 0.00006 0.00005 2.07426 A51 2.10903 -0.00004 -0.00002 -0.00003 -0.00005 2.10898 A52 2.09807 0.00004 0.00000 0.00005 0.00006 2.09813 A53 2.07592 0.00000 0.00002 -0.00002 -0.00001 2.07592 A54 2.09080 -0.00001 0.00001 -0.00003 -0.00002 2.09078 A55 2.09984 -0.00003 -0.00002 -0.00003 -0.00005 2.09979 A56 2.09250 0.00004 0.00001 0.00006 0.00007 2.09257 A57 2.09414 0.00012 0.00010 -0.00001 0.00009 2.09423 A58 2.09639 -0.00018 -0.00011 -0.00006 -0.00017 2.09622 A59 2.09265 0.00006 0.00001 0.00007 0.00008 2.09273 A60 2.09091 -0.00006 -0.00003 -0.00004 -0.00007 2.09084 A61 2.09256 0.00005 0.00002 0.00006 0.00008 2.09264 A62 2.09971 0.00001 0.00001 -0.00002 -0.00001 2.09970 A63 2.10873 0.00002 0.00004 -0.00003 0.00001 2.10873 A64 2.08266 0.00002 -0.00009 0.00018 0.00009 2.08276 A65 2.09177 -0.00004 0.00005 -0.00015 -0.00010 2.09167 A66 2.09975 -0.00009 0.00003 -0.00000 0.00001 2.09976 A67 2.14114 0.00016 0.00014 -0.00013 -0.00001 2.14113 A68 2.04220 -0.00007 -0.00012 0.00013 0.00000 2.04220 A69 2.09493 0.00004 0.00007 -0.00007 -0.00001 2.09492 A70 2.08640 -0.00002 0.00011 -0.00015 -0.00006 2.08635 A71 2.10186 -0.00002 -0.00016 0.00023 0.00006 2.10192 A72 2.07034 0.00000 -0.00004 0.00005 0.00001 2.07035 A73 2.07611 0.00001 0.00000 0.00001 0.00001 2.07612 A74 2.13674 -0.00002 0.00003 -0.00006 -0.00002 2.13671 A75 2.06242 0.00001 -0.00006 0.00009 0.00003 2.06245 A76 2.10063 -0.00000 0.00005 -0.00007 -0.00001 2.10062 A77 2.12013 -0.00000 0.00001 -0.00002 -0.00002 2.12011 A78 2.08252 0.00000 0.00004 -0.00007 -0.00003 2.08249 A79 2.11959 -0.00001 -0.00004 0.00003 -0.00001 2.11959 A80 2.08107 0.00001 -0.00000 0.00004 0.00003 2.08111 A81 2.08324 0.00007 0.00009 -0.00014 -0.00005 2.08319 A82 2.05238 -0.00010 -0.00014 0.00017 0.00003 2.05241 A83 2.14756 0.00004 0.00005 -0.00003 0.00002 2.14759 A84 3.14859 -0.00068 -0.00667 -0.00270 -0.00937 3.13922 A85 3.14606 -0.00022 -0.00345 0.00062 -0.00283 3.14323 D1 0.00220 -0.00005 -0.00199 0.00156 -0.00043 0.00177 D2 3.11840 -0.00010 -0.00063 0.00044 -0.00021 3.11818 D3 0.00568 0.00005 0.00146 -0.00089 0.00057 0.00625 D4 -3.11210 0.00003 0.00074 -0.00053 0.00021 -3.11189 D5 1.26317 0.00006 -0.00084 0.00177 0.00093 1.26409 D6 -0.84046 -0.00012 -0.00025 0.00091 0.00066 -0.83980 D7 -2.93907 -0.00008 -0.00071 0.00132 0.00060 -2.93847 D8 0.00223 0.00001 0.00043 -0.00039 0.00004 0.00226 D9 3.11242 0.00003 -0.00014 0.00057 0.00045 3.11288 D10 -0.00383 0.00003 0.00031 -0.00011 0.00019 -0.00364 D11 -3.13487 0.00001 0.00015 -0.00032 -0.00018 -3.13505 D12 -3.11052 0.00001 0.00089 -0.00119 -0.00028 -3.11080 D13 0.04163 -0.00001 0.00074 -0.00140 -0.00065 0.04098 D14 -1.57280 0.00000 -0.00036 0.00069 0.00033 -1.57247 D15 2.56370 -0.00001 -0.00048 0.00103 0.00054 2.56424 D16 0.52402 0.00003 -0.00039 0.00093 0.00054 0.52456 D17 1.53048 0.00002 -0.00103 0.00187 0.00084 1.53133 D18 -0.61620 0.00001 -0.00115 0.00220 0.00105 -0.61514 D19 -2.65588 0.00005 -0.00106 0.00210 0.00105 -2.65483 D20 0.00002 -0.00004 -0.00104 0.00078 -0.00026 -0.00024 D21 3.13330 0.00001 0.00015 -0.00010 0.00005 3.13335 D22 -0.00221 0.00006 0.00123 -0.00085 0.00037 -0.00185 D23 -3.13534 0.00000 0.00001 0.00005 0.00006 -3.13529 D24 0.00353 -0.00005 -0.00086 0.00055 -0.00032 0.00321 D25 3.13410 -0.00003 -0.00069 0.00076 0.00007 3.13416 D26 -0.00950 0.00004 0.00194 -0.00179 0.00016 -0.00933 D27 -3.12542 0.00010 0.00063 -0.00066 -0.00006 -3.12548 D28 0.01417 -0.00000 -0.00080 0.00110 0.00029 0.01447 D29 -3.14083 -0.00003 -0.00108 0.00121 0.00012 -3.14071 D30 0.91459 -0.00013 0.00092 0.00011 0.00103 0.91561 D31 3.02902 0.00015 0.00040 0.00088 0.00129 3.03031 D32 -1.13966 0.00004 0.00059 0.00064 0.00123 -1.13843 D33 3.04519 -0.00013 0.00099 -0.00013 0.00086 3.04605 D34 -1.12356 0.00015 0.00048 0.00064 0.00112 -1.12244 D35 0.99095 0.00004 0.00067 0.00039 0.00106 0.99201 D36 -1.15007 -0.00016 0.00097 -0.00023 0.00074 -1.14933 D37 0.96437 0.00012 0.00046 0.00054 0.00100 0.96537 D38 3.07888 0.00001 0.00064 0.00029 0.00094 3.07981 D39 -1.05406 0.00003 0.00021 0.00045 0.00066 -1.05340 D40 1.07451 0.00004 -0.00000 0.00086 0.00086 1.07537 D41 3.13868 0.00008 -0.00027 0.00111 0.00084 3.13952 D42 3.11882 -0.00009 0.00084 -0.00049 0.00034 3.11915 D43 -1.03580 -0.00008 0.00062 -0.00009 0.00054 -1.03526 D44 1.02838 -0.00004 0.00035 0.00016 0.00051 1.02889 D45 1.01129 -0.00001 0.00078 -0.00014 0.00063 1.01191 D46 3.13985 -0.00000 0.00056 0.00026 0.00082 3.14068 D47 -1.07916 0.00004 0.00029 0.00051 0.00080 -1.07835 D48 -0.01634 0.00013 0.00121 0.00107 0.00228 -0.01406 D49 3.14048 0.00014 0.00145 0.00110 0.00255 -3.14016 D50 2.06657 -0.00000 0.00111 0.00116 0.00227 2.06884 D51 -1.05980 0.00000 0.00135 0.00119 0.00254 -1.05726 D52 -2.11393 -0.00003 0.00099 0.00122 0.00221 -2.11171 D53 1.04289 -0.00002 0.00123 0.00125 0.00248 1.04537 D54 1.00452 0.00023 -0.00024 0.00033 0.00009 1.00462 D55 3.10006 0.00023 -0.00025 0.00035 0.00009 3.10015 D56 -1.09198 0.00022 -0.00042 0.00055 0.00012 -1.09185 D57 -1.13327 -0.00025 0.00007 -0.00019 -0.00011 -1.13338 D58 0.96227 -0.00025 0.00006 -0.00017 -0.00011 0.96215 D59 3.05342 -0.00026 -0.00011 0.00003 -0.00008 3.05334 D60 3.08404 0.00003 0.00025 -0.00026 -0.00001 3.08403 D61 -1.10360 0.00003 0.00023 -0.00024 -0.00001 -1.10362 D62 0.98755 0.00002 0.00006 -0.00004 0.00002 0.98756 D63 2.37446 -0.00004 -0.00033 -0.00001 -0.00034 2.37412 D64 -0.79512 -0.00010 0.00116 -0.00126 -0.00010 -0.79522 D65 -1.75931 0.00002 -0.00020 -0.00013 -0.00032 -1.75963 D66 1.35430 -0.00004 0.00129 -0.00137 -0.00008 1.35421 D67 0.31412 -0.00010 -0.00020 -0.00020 -0.00040 0.31371 D68 -2.85546 -0.00016 0.00128 -0.00145 -0.00017 -2.85563 D69 -0.01224 -0.00003 -0.00071 0.00010 -0.00061 -0.01285 D70 -3.13936 -0.00000 -0.00041 -0.00002 -0.00042 -3.13979 D71 3.10307 -0.00001 0.00007 -0.00029 -0.00021 3.10286 D72 -0.02405 0.00001 0.00038 -0.00041 -0.00003 -0.02408 D73 2.86158 0.00003 0.00004 0.00031 0.00035 2.86193 D74 -0.28119 0.00002 -0.00007 0.00046 0.00039 -0.28080 D75 -0.29522 -0.00000 -0.00028 0.00044 0.00016 -0.29507 D76 2.84519 -0.00001 -0.00038 0.00059 0.00020 2.84539 D77 3.12959 -0.00001 -0.00013 0.00022 0.00008 3.12968 D78 -0.03178 0.00000 -0.00005 0.00016 0.00011 -0.03166 D79 -0.01083 0.00000 -0.00003 0.00007 0.00004 -0.01079 D80 3.11099 0.00001 0.00005 0.00002 0.00007 3.11106 D81 -3.13275 0.00001 0.00014 -0.00023 -0.00009 -3.13284 D82 0.00063 0.00000 0.00019 -0.00032 -0.00013 0.00050 D83 0.00769 -0.00000 0.00004 -0.00009 -0.00005 0.00764 D84 3.14107 -0.00001 0.00009 -0.00018 -0.00009 3.14098 D85 0.00646 -0.00000 -0.00003 -0.00001 -0.00004 0.00642 D86 3.13812 0.00001 0.00005 -0.00001 0.00004 3.13816 D87 -3.11560 -0.00001 -0.00011 0.00004 -0.00007 -3.11567 D88 0.01606 -0.00000 -0.00004 0.00005 0.00001 0.01607 D89 3.13914 0.00002 0.00013 0.00001 0.00014 3.13928 D90 0.00117 0.00001 0.00008 -0.00003 0.00005 0.00122 D91 0.00744 0.00001 0.00006 0.00000 0.00006 0.00750 D92 -3.13053 -0.00000 0.00001 -0.00004 -0.00003 -3.13056 D93 3.14096 -0.00002 -0.00012 -0.00002 -0.00015 3.14082 D94 0.00268 -0.00001 -0.00008 0.00001 -0.00007 0.00262 D95 -0.00426 -0.00001 -0.00008 0.00002 -0.00006 -0.00432 D96 3.14065 0.00000 -0.00003 0.00005 0.00002 3.14067 D97 -0.00024 0.00000 0.00001 0.00004 0.00006 -0.00018 D98 -3.13358 0.00001 -0.00003 0.00013 0.00009 -3.13348 D99 3.13802 -0.00000 -0.00004 0.00001 -0.00002 3.13800 D100 0.00469 0.00000 -0.00008 0.00010 0.00002 0.00471 D101 -3.12731 -0.00000 0.00005 0.00002 0.00006 -3.12725 D102 0.01287 0.00001 0.00018 0.00004 0.00023 0.01310 D103 -0.00010 -0.00001 -0.00017 -0.00001 -0.00019 -0.00028 D104 3.14008 0.00001 -0.00003 0.00001 -0.00001 3.14007 D105 -0.01305 0.00005 0.00017 0.00014 0.00031 -0.01275 D106 3.12766 -0.00001 -0.00006 -0.00007 -0.00014 3.12752 D107 -3.13989 0.00006 0.00038 0.00017 0.00056 -3.13933 D108 0.00082 -0.00000 0.00016 -0.00004 0.00012 0.00093 D109 3.14114 0.00001 0.00009 -0.00001 0.00007 3.14122 D110 -0.00055 0.00001 0.00003 0.00012 0.00015 -0.00041 D111 0.00098 -0.00001 -0.00007 -0.00003 -0.00010 0.00088 D112 -3.14072 -0.00001 -0.00013 0.00009 -0.00003 -3.14075 D113 -3.14120 0.00000 0.00009 -0.00004 0.00005 -3.14115 D114 0.00012 -0.00000 -0.00008 0.00009 0.00002 0.00014 D115 0.00049 -0.00000 0.00014 -0.00017 -0.00002 0.00047 D116 -3.14137 -0.00001 -0.00002 -0.00004 -0.00005 -3.14143 D117 0.00021 -0.00001 -0.00016 0.00011 -0.00005 0.00016 D118 -3.14049 -0.00002 -0.00021 0.00008 -0.00013 -3.14061 D119 -3.14110 -0.00000 -0.00001 -0.00002 -0.00002 -3.14112 D120 0.00138 -0.00001 -0.00005 -0.00005 -0.00010 0.00129 D121 3.13984 -0.00005 -0.00021 -0.00022 -0.00043 3.13941 D122 -0.00089 0.00001 0.00002 -0.00001 0.00000 -0.00088 D123 -0.00263 -0.00004 -0.00017 -0.00019 -0.00036 -0.00299 D124 3.13983 0.00002 0.00006 0.00002 0.00008 3.13991 Item Value Threshold Converged? Maximum Force 0.000686 0.000002 NO RMS Force 0.000109 0.000001 NO Maximum Displacement 0.017535 0.000006 NO RMS Displacement 0.002540 0.000004 NO Predicted change in Energy=-4.753259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974242 7.955447 6.685724 2 9 0 -2.002306 10.819135 2.796134 3 9 0 2.379147 9.364839 -0.049405 4 8 0 1.075782 8.419508 4.466304 5 7 0 1.116178 11.191328 5.103279 6 7 0 2.111108 10.914017 5.973159 7 7 0 2.715610 12.599191 4.589140 8 7 0 -0.491522 7.381709 6.486194 9 7 0 3.777496 4.242459 11.981741 10 6 0 3.043702 11.783064 5.623968 11 6 0 1.494647 12.193060 4.287607 12 6 0 -0.111861 10.429337 5.113402 13 6 0 -0.059541 9.190949 4.176006 14 6 0 -1.358991 8.339781 4.371415 15 6 0 -1.375595 7.117165 3.444398 16 6 0 -1.479926 7.887497 5.801042 17 6 0 -2.188615 7.261770 8.043421 18 6 0 -0.865850 7.028215 7.765055 19 6 0 2.992470 4.717731 11.267339 20 6 0 0.125646 6.442216 8.677749 21 6 0 -0.107854 6.377141 10.059580 22 6 0 0.825883 5.810452 10.911550 23 6 0 2.024779 5.300826 10.391718 24 6 0 2.273602 5.368249 9.013976 25 6 0 1.330270 5.934253 8.170496 26 6 0 0.063133 9.647957 2.726608 27 6 0 1.179009 9.291393 1.967652 28 6 0 1.292825 9.724432 0.655205 29 6 0 0.328501 10.512737 0.046212 30 6 0 -0.789331 10.875939 0.790948 31 6 0 -0.900850 10.442858 2.102395 32 1 0 3.992687 11.833153 6.140957 33 1 0 0.857168 12.591635 3.510734 34 1 0 0.898347 7.981271 5.321935 35 1 0 -2.217466 8.975850 4.138113 36 1 0 -2.738467 7.047364 8.948552 37 1 0 -1.019823 6.789061 10.479283 38 1 0 0.637952 5.767481 11.978950 39 1 0 3.201228 4.974856 8.612136 40 1 0 1.518662 5.979978 7.103745 41 1 0 1.952337 8.677108 2.411492 42 1 0 0.451631 10.832347 -0.982411 43 1 0 -1.576186 11.490276 0.367255 44 1 0 -0.936663 11.086356 4.832448 45 1 0 -0.262790 10.101904 6.143496 46 1 0 -0.493492 6.497523 3.621222 47 1 0 -2.269028 6.513878 3.625131 48 1 0 -1.378762 7.428316 2.396907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926893 0.000000 3 F 8.718206 5.423025 0.000000 4 O 4.641537 4.245268 4.794167 0.000000 5 N 5.450375 3.896971 5.610820 2.844355 0.000000 6 N 5.926353 5.198333 6.224393 3.092747 1.350362 7 N 7.637698 5.351841 5.664834 4.491534 2.191939 8 N 2.555950 5.264495 7.408617 2.759244 4.360086 9 N 9.349869 12.689924 13.150765 9.012702 10.133245 10 C 7.210660 5.864129 6.202952 4.065269 2.082455 11 C 6.609031 4.042381 5.252700 3.800931 1.346115 12 C 4.097017 3.015867 5.830340 2.422529 1.445273 13 C 4.039879 2.886065 4.881755 1.402980 2.498733 14 C 2.848293 3.007085 5.879462 2.437925 3.846220 15 C 3.710064 3.810196 5.599713 2.957979 5.055652 16 C 1.737889 4.230467 7.162591 2.931928 4.259334 17 C 1.715150 6.342206 9.527916 4.979198 5.916716 18 C 2.543626 6.352384 8.778132 4.072762 5.324002 19 C 8.189973 11.573082 12.249101 7.976899 9.133650 20 C 3.983383 7.634068 9.475401 4.748549 6.025949 21 C 4.700014 8.722265 10.830655 6.070996 7.017092 22 C 6.074501 9.947137 11.627073 6.957789 7.923012 23 C 6.765473 10.215775 11.209765 6.762937 7.968134 24 C 6.297159 9.308980 9.905995 5.605914 7.109250 25 C 4.981827 7.990739 8.968603 4.467919 6.090197 26 C 5.269234 2.375401 3.626338 2.358195 3.023154 27 C 6.426075 3.625071 2.348243 2.648415 3.666859 28 C 7.596336 4.079196 1.343830 4.034155 4.687040 29 C 7.844167 3.617819 2.352012 4.947449 5.162833 30 C 6.931918 2.344207 3.609552 4.798014 4.725106 31 C 5.611868 1.355015 4.068261 3.686337 3.692412 32 H 7.991963 6.939454 6.856870 4.792262 3.124583 33 H 6.801065 3.439331 5.040161 4.285738 2.136386 34 H 4.105792 4.779847 5.740934 0.977568 3.224861 35 H 2.846796 2.290175 6.230207 3.355996 4.117411 36 H 2.449612 7.253995 10.607728 6.043329 6.842285 37 H 4.423946 8.731412 11.359617 6.573115 7.269380 38 H 6.771513 10.808066 12.674939 7.979022 8.770500 39 H 7.122599 9.749782 9.745258 5.794055 7.436669 40 H 4.925790 7.373613 7.960230 3.619882 5.596609 41 H 6.562091 4.513915 2.590589 2.248768 3.777060 42 H 8.877693 4.505484 2.596035 5.991648 6.132381 43 H 7.373779 2.555672 4.509518 5.767560 5.456016 44 H 4.170006 2.313780 6.147414 3.360963 2.073288 45 H 3.500465 3.839943 6.773117 2.726757 2.042168 46 H 4.203669 4.651195 5.472390 2.621223 5.178739 47 H 3.455817 4.392450 6.575387 3.940399 5.960123 48 H 4.606232 3.470712 4.884305 3.360007 5.263975 6 7 8 9 10 6 N 0.000000 7 N 2.262905 0.000000 8 N 4.417475 6.411445 0.000000 9 N 9.131791 11.207726 7.634164 0.000000 10 C 1.321707 1.358151 5.710794 9.890423 0.000000 11 C 2.203874 1.321596 5.650465 11.297042 2.086512 12 C 2.432219 3.602459 3.364036 10.028891 3.471431 13 C 3.303095 4.414551 2.965961 10.006993 4.294855 14 C 4.608021 5.898504 2.478446 10.054284 5.727896 15 C 5.741760 6.935488 3.178693 10.378079 6.786113 16 C 4.699465 6.424273 1.304682 8.895383 5.972437 17 C 6.009369 8.029418 2.306397 7.760225 7.326186 18 C 5.212737 7.345002 1.378610 6.863057 6.517472 19 C 8.197506 10.334040 6.488014 1.162979 9.042632 20 C 5.590517 7.831537 2.463018 5.393636 6.809207 21 C 6.496605 8.752803 3.731681 4.831928 7.670135 22 C 7.217055 9.467360 4.877313 3.509406 8.279453 23 C 7.144161 9.349507 5.090675 2.592360 8.111045 24 C 6.326809 8.488878 4.253189 3.512368 7.296236 25 C 5.498732 7.691988 2.872444 4.834943 6.605244 26 C 4.041930 4.383428 4.424704 11.343429 4.673026 27 C 4.421063 4.491644 5.182161 11.511988 4.801474 28 C 5.510474 5.075864 6.532432 12.826380 5.656159 29 C 6.202210 5.539835 7.207576 13.916494 6.332252 30 C 5.938796 5.447979 6.688360 13.787415 6.234830 31 C 4.927138 4.890036 5.362450 12.567153 5.455008 32 H 2.100788 2.150784 6.327928 9.580173 1.081831 33 H 3.232693 2.148680 6.149443 12.247245 3.146503 34 H 3.239735 5.016435 1.909636 8.162183 4.375775 35 H 5.085316 6.137367 3.321694 10.948382 6.145577 36 H 6.879124 8.920438 3.350187 7.715278 8.180049 37 H 6.864630 9.077712 4.071252 5.635321 8.063894 38 H 8.045281 10.276099 5.835393 3.490335 9.075278 39 H 6.589855 8.634280 4.893769 3.496102 7.436777 40 H 5.096465 7.181218 2.527264 5.649438 6.179911 41 H 4.208853 4.550546 4.924805 10.704531 4.599788 42 H 7.151257 6.268135 8.281092 14.918352 7.160093 43 H 6.734565 6.121562 7.449713 14.699968 7.004436 44 H 3.258808 3.960677 4.081352 10.962419 4.117671 45 H 2.514743 4.186088 2.751221 9.205549 3.745544 46 H 5.641007 6.961720 2.998309 9.655307 6.667809 47 H 6.637773 7.925084 3.478266 10.561852 7.744983 48 H 6.092527 6.950375 4.184691 11.340447 6.995423 11 12 13 14 15 11 C 0.000000 12 C 2.524584 0.000000 13 C 3.382400 1.554045 0.000000 14 C 4.795627 2.544037 1.565644 0.000000 15 C 5.891859 3.918301 2.562777 1.534413 0.000000 16 C 5.447609 2.967389 2.521353 1.504334 2.481545 17 C 7.210422 4.788674 4.817841 3.915867 4.672571 18 C 6.658845 4.378058 4.267180 3.671537 4.351532 19 C 10.336376 8.951550 8.922525 8.922344 9.275542 20 C 7.363405 5.353328 5.277833 4.934513 5.486096 21 C 8.349168 6.394137 6.521985 6.145935 6.776093 22 C 9.222882 7.472080 7.588102 7.344695 7.893818 23 C 9.221936 7.663386 7.623157 7.545144 7.945244 24 C 8.338068 6.820522 6.592613 6.601447 6.884443 25 C 7.367260 5.624176 5.337940 5.239438 5.572880 26 C 3.311118 2.517532 1.524683 2.537548 2.998344 27 C 3.728470 3.585667 2.533954 3.622856 3.665249 28 C 4.396498 4.727109 3.809138 4.770703 4.658101 29 C 4.708802 5.086973 4.353493 5.126086 5.097207 30 C 4.379268 4.397958 3.851026 4.424517 4.638198 31 C 3.684666 3.112692 2.564164 3.127503 3.617538 32 H 3.131237 4.458014 5.221382 6.631394 7.637436 33 H 1.081098 2.860611 3.584356 4.871385 5.912651 34 H 4.377737 2.656509 1.921985 2.475398 3.072888 35 H 4.914527 2.738136 2.168950 1.093615 2.155156 36 H 8.131535 5.748493 5.877822 4.952119 5.670803 37 H 8.594337 6.547418 6.813407 6.310770 7.051513 38 H 10.058765 8.332519 8.549419 8.275210 8.872125 39 H 8.585828 7.277985 6.934501 7.078279 7.227885 40 H 6.821554 5.139734 4.623063 4.616837 4.802160 41 H 4.011385 3.825120 2.724921 3.862640 3.817781 42 H 5.541887 6.135053 5.437347 6.176948 6.061185 43 H 5.029222 5.078952 4.700394 5.099617 5.350994 44 H 2.726337 1.091286 2.189253 2.816840 4.227744 45 H 3.302399 1.091368 2.177651 2.728920 4.175180 46 H 6.069259 4.222725 2.783997 2.169284 1.092396 47 H 6.845234 4.711596 3.514541 2.172332 1.093088 48 H 5.876565 4.241523 2.830620 2.174820 1.092732 16 17 18 19 20 16 C 0.000000 17 C 2.433524 0.000000 18 C 2.229978 1.371767 0.000000 19 C 7.741456 6.611311 5.700085 0.000000 20 C 3.597519 2.535714 1.469513 4.230662 0.000000 21 C 4.722171 3.029362 2.502658 3.718109 1.402930 22 C 5.978977 4.406778 3.774300 2.452493 2.424732 23 C 6.328360 5.206966 4.270711 1.429383 2.801280 24 C 5.546037 4.943560 3.764498 2.453077 2.424906 25 C 4.162533 3.763111 2.486781 3.719310 1.402302 26 C 3.864245 6.247620 5.754303 10.287479 6.759938 27 C 4.871934 7.237074 6.550825 10.520989 7.365650 28 C 6.127162 8.530584 7.904393 11.856358 8.746226 29 C 6.578782 8.992220 8.552714 12.907072 9.545352 30 C 5.874415 8.223052 7.965488 12.727148 9.093774 31 C 4.532680 6.861009 6.612619 11.486131 7.764928 32 H 6.755238 7.919938 7.023568 8.826633 7.102924 33 H 5.730308 7.630826 7.212467 11.257122 8.065267 34 H 2.427863 4.177739 3.160623 7.098159 3.771902 35 H 2.119861 4.265012 4.332996 9.803105 5.702436 36 H 3.492359 1.080541 2.215339 6.606634 2.939844 37 H 4.827442 2.742800 2.729091 4.583660 2.162851 38 H 6.866325 5.070579 4.648417 2.674345 3.408174 39 H 6.188613 5.882502 4.634108 2.675779 3.408322 40 H 3.785128 4.033595 2.687383 4.593571 2.152127 41 H 4.888043 7.132272 6.270699 9.756258 6.899097 42 H 7.643185 10.059103 9.629399 13.924825 10.615941 43 H 6.520377 8.785150 8.668449 13.621740 9.871345 44 H 3.386149 5.148320 5.007366 9.869412 6.122327 45 H 2.549959 3.922357 3.527138 8.114173 4.468405 46 H 2.767074 4.797225 4.194239 8.589686 5.094592 47 H 2.691486 4.481862 4.401410 9.450547 5.591828 48 H 3.436455 5.706726 5.407419 10.253756 6.533347 21 22 23 24 25 21 C 0.000000 22 C 1.385228 0.000000 23 C 2.411824 1.402603 0.000000 24 C 2.789710 2.427389 1.401653 0.000000 25 C 2.415158 2.789822 2.411929 1.386251 0.000000 26 C 8.031186 9.072018 9.027708 7.920421 6.710674 27 C 8.696447 9.603904 9.359746 8.138789 7.054683 28 C 10.080105 10.987715 10.719316 9.476671 8.417034 29 C 10.842560 11.849660 11.707728 10.519980 9.379236 30 C 10.325267 11.432177 11.453204 10.360231 9.130756 31 C 8.970824 10.101584 10.183942 9.143235 7.882085 32 H 7.870077 8.310243 8.038217 7.280417 6.782663 33 H 9.079570 10.037803 10.092926 9.190716 8.139898 34 H 5.102054 5.996791 5.844342 4.727618 3.534281 35 H 6.802023 8.072247 8.402977 7.547087 6.172347 36 H 2.933207 4.252988 5.274622 5.286260 4.289407 37 H 1.085134 2.133346 3.390002 3.874594 3.403547 38 H 2.147532 1.084670 2.158787 3.409664 3.874459 39 H 3.874471 3.409954 2.158055 1.084769 2.148481 40 H 3.397095 3.874024 3.395316 2.143159 1.084224 41 H 8.247878 9.040885 8.665365 7.392196 6.409084 42 H 11.920043 12.916106 12.745326 11.537057 10.418207 43 H 11.056279 12.215257 12.319339 11.272349 10.010367 44 H 7.084246 8.239977 8.552660 7.777385 6.544136 45 H 5.406809 6.506621 6.806667 6.089370 4.900601 46 H 6.451021 7.440545 7.322117 6.165539 4.933486 47 H 6.789071 7.947652 8.105243 7.140560 5.826770 48 H 7.838159 8.942991 8.945799 7.833852 6.550223 26 27 28 29 30 26 C 0.000000 27 C 1.395827 0.000000 28 C 2.410125 1.386720 0.000000 29 C 2.828921 2.430427 1.386441 0.000000 30 C 2.445693 2.787432 2.383226 1.391436 0.000000 31 C 1.396700 2.381142 2.724464 2.396680 1.385601 32 H 5.645729 5.638599 6.467567 7.232958 7.239237 33 H 3.148108 3.657359 4.069974 4.074827 3.612728 34 H 3.195488 3.611981 4.997258 5.879312 5.635353 35 H 2.764997 4.043082 5.001317 5.058422 4.105292 36 H 7.302371 8.313559 9.601959 10.033283 9.219741 37 H 8.333669 9.140262 10.510816 11.159423 10.517582 38 H 10.049594 10.627173 12.013056 12.845367 12.381634 39 H 8.144013 8.177471 9.461143 10.596969 10.579146 40 H 5.893382 6.120481 7.460268 8.471786 8.315568 41 H 2.147310 1.082763 2.148577 3.406013 3.870111 42 H 3.912868 3.406829 2.148690 1.084147 2.164876 43 H 3.412925 3.871363 3.381175 2.164829 1.084466 44 H 2.739186 3.988109 4.926947 4.983747 4.049655 45 H 3.462284 4.491479 5.716971 6.139648 5.433796 46 H 3.321957 3.652022 4.732982 5.438595 5.221924 47 H 4.008586 4.727662 5.640471 5.962105 5.408296 48 H 2.667315 3.193354 3.929765 4.237236 3.848719 31 32 33 34 35 31 C 0.000000 32 H 6.495352 0.000000 33 H 3.113083 4.162313 0.000000 34 H 4.434180 5.008267 4.953544 0.000000 35 H 2.833680 7.123312 4.787575 3.478350 0.000000 36 H 7.859776 8.723234 8.557885 5.220244 5.208725 37 H 9.139838 8.330018 9.260326 5.630185 6.813724 38 H 11.035098 9.062494 10.877859 7.020293 8.940121 39 H 9.439429 7.332760 9.462253 5.016693 8.086228 40 H 7.126348 6.427085 7.553893 2.750420 5.632839 41 H 3.369583 5.294578 4.210849 3.172659 4.523022 42 H 3.390713 8.017671 4.842303 6.933467 6.065511 43 H 2.136323 8.029044 4.125004 6.556316 4.577439 44 H 2.805095 5.154454 2.688981 3.639837 2.564526 45 H 4.105345 4.594161 3.792690 2.553485 3.018330 46 H 4.247168 7.412410 6.242971 2.651632 3.062902 47 H 4.430295 8.592621 6.835591 3.881320 2.515375 48 H 3.066366 7.891322 5.735839 3.747903 2.475901 36 37 38 39 40 36 H 0.000000 37 H 2.315944 0.000000 38 H 4.713982 2.457814 0.000000 39 H 6.299877 4.959320 4.305122 0.000000 40 H 4.760859 4.300323 4.958673 2.473165 0.000000 41 H 8.209316 8.802711 10.086119 7.329010 5.429533 42 H 11.096253 12.242702 13.917056 11.572632 9.490519 43 H 9.732883 11.165307 13.133326 11.543502 9.236978 44 H 6.041711 7.096507 9.046676 8.292082 6.104302 45 H 4.829859 5.508819 7.324690 6.661849 4.591941 46 H 5.807124 6.884404 8.465504 6.393646 4.055193 47 H 5.370641 6.972491 8.876594 7.560589 5.170338 48 H 6.702088 8.115559 9.931821 8.100917 5.713762 41 42 43 44 45 41 H 0.000000 42 H 4.291357 0.000000 43 H 4.954119 2.523195 0.000000 44 H 4.473458 5.983683 4.528806 0.000000 45 H 4.567788 7.198783 6.084204 1.772596 0.000000 46 H 3.492294 6.393542 6.057071 4.766640 4.405298 47 H 4.896162 6.876089 5.988182 4.913284 4.820900 48 H 3.557515 5.133960 4.545105 4.416851 4.736074 46 47 48 46 H 0.000000 47 H 1.775615 0.000000 48 H 1.774549 1.771244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296742 0.0724932 0.0655932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.6051259827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.001291 -0.000631 0.001541 Rot= 1.000000 0.000043 -0.000001 0.000036 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2279 255. Error on total polarization charges = 0.00891 SCF Done: E(RAPF) = -1794.20609955 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 0.000067643 0.000050811 2 9 -0.000026866 0.000057033 -0.000046284 3 9 0.000032323 -0.000012572 -0.000017368 4 8 0.000055758 0.000029607 0.000074973 5 7 0.000072082 0.000003611 0.000036061 6 7 0.000019791 -0.000016027 -0.000024375 7 7 0.000085765 0.000007082 -0.000052541 8 7 -0.000076803 -0.000097829 0.000093127 9 7 0.000094685 -0.000021612 -0.000007908 10 6 -0.000037053 0.000051879 0.000038464 11 6 -0.000015130 0.000091025 -0.000004573 12 6 -0.000041449 0.000098728 0.000058698 13 6 0.000054106 -0.000005206 -0.000103568 14 6 -0.000120593 -0.000100621 0.000050713 15 6 -0.000043712 -0.000028302 -0.000023001 16 6 -0.000140530 -0.000088654 0.000026813 17 6 -0.000042268 -0.000024372 -0.000017044 18 6 -0.000016257 0.000018423 -0.000059621 19 6 -0.000179215 0.000030473 0.000031783 20 6 -0.000018781 0.000008796 -0.000018862 21 6 -0.000021503 0.000003434 0.000062078 22 6 -0.000038349 0.000011533 0.000070152 23 6 0.000086597 -0.000012715 -0.000061723 24 6 0.000028313 -0.000008706 -0.000037242 25 6 0.000055101 -0.000024790 -0.000036873 26 6 -0.000037756 0.000105174 -0.000043356 27 6 -0.000006770 0.000005269 0.000000165 28 6 0.000002017 0.000002845 -0.000010126 29 6 -0.000037464 0.000016359 0.000031502 30 6 -0.000016689 0.000023614 -0.000003708 31 6 0.000030686 -0.000105314 -0.000069130 32 1 -0.000004286 -0.000006321 -0.000002274 33 1 0.000015771 0.000016346 0.000029646 34 1 0.000284122 -0.000014579 0.000007948 35 1 0.000009491 -0.000084379 0.000047035 36 1 -0.000014854 -0.000002491 -0.000005694 37 1 0.000012454 -0.000020168 0.000011802 38 1 -0.000016966 0.000004197 -0.000000920 39 1 0.000001011 0.000000164 -0.000019113 40 1 0.000003505 -0.000008424 0.000018478 41 1 -0.000006171 -0.000003377 -0.000011977 42 1 0.000002417 0.000002601 -0.000008721 43 1 0.000007094 0.000001149 -0.000003208 44 1 0.000022083 -0.000011666 0.000019839 45 1 -0.000000270 0.000047458 -0.000056339 46 1 -0.000020999 -0.000020977 -0.000021823 47 1 0.000009639 0.000020941 -0.000000576 48 1 -0.000004517 -0.000006284 0.000007862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284122 RMS 0.000051795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598961 RMS 0.000092711 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.72D-06 DEPred=-4.75D-06 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 1.1561D-01 3.7329D-02 Trust test= 7.83D-01 RLast= 1.24D-02 DXMaxT set to 6.87D-02 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00238 0.00310 0.00535 0.00723 0.00884 Eigenvalues --- 0.01042 0.01166 0.01247 0.01539 0.01592 Eigenvalues --- 0.01702 0.01790 0.01818 0.02056 0.02060 Eigenvalues --- 0.02068 0.02121 0.02133 0.02139 0.02166 Eigenvalues --- 0.02174 0.02174 0.02192 0.02204 0.02208 Eigenvalues --- 0.02210 0.02228 0.02233 0.02243 0.02253 Eigenvalues --- 0.02256 0.02261 0.02370 0.02441 0.02498 Eigenvalues --- 0.02739 0.03007 0.04147 0.04454 0.04968 Eigenvalues --- 0.05387 0.05474 0.05570 0.05610 0.05897 Eigenvalues --- 0.06844 0.07449 0.08293 0.09575 0.12709 Eigenvalues --- 0.15611 0.15660 0.15882 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16015 0.16026 0.16206 0.16975 Eigenvalues --- 0.18555 0.19010 0.20290 0.21817 0.22025 Eigenvalues --- 0.22250 0.22696 0.22918 0.23480 0.23592 Eigenvalues --- 0.23860 0.24003 0.24581 0.24870 0.24984 Eigenvalues --- 0.24999 0.25000 0.25077 0.25363 0.25730 Eigenvalues --- 0.26300 0.27537 0.28762 0.29096 0.30077 Eigenvalues --- 0.30258 0.31334 0.33296 0.34417 0.34444 Eigenvalues --- 0.34501 0.34568 0.34595 0.34777 0.35328 Eigenvalues --- 0.35386 0.35414 0.35449 0.35485 0.35491 Eigenvalues --- 0.35645 0.35763 0.35818 0.35875 0.35976 Eigenvalues --- 0.37268 0.38892 0.41141 0.41635 0.42347 Eigenvalues --- 0.42853 0.43091 0.45335 0.45434 0.46475 Eigenvalues --- 0.46618 0.46762 0.46888 0.46944 0.47459 Eigenvalues --- 0.47655 0.48002 0.48315 0.49890 0.51913 Eigenvalues --- 0.52467 0.53447 0.54251 0.56210 0.59253 Eigenvalues --- 0.62887 0.64048 1.26174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.40292478D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52191 0.20210 0.41680 -0.06218 3.00000 RFO-DIIS coefs: -1.00575 -0.70641 -0.47059 -0.89587 Iteration 1 RMS(Cart)= 0.00068232 RMS(Int)= 0.00000698 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28413 0.00004 0.00007 -0.00012 -0.00005 3.28409 R2 3.24116 -0.00005 -0.00002 -0.00001 -0.00004 3.24113 R3 2.56061 0.00001 -0.00001 0.00000 -0.00001 2.56060 R4 2.53947 0.00004 0.00006 -0.00007 -0.00000 2.53947 R5 2.65125 0.00028 0.00025 -0.00016 0.00009 2.65134 R6 1.84734 -0.00004 -0.00010 0.00020 0.00010 1.84744 R7 2.55181 -0.00000 0.00003 -0.00006 -0.00003 2.55178 R8 2.54379 0.00011 -0.00001 0.00004 0.00003 2.54382 R9 2.73117 0.00019 0.00006 0.00001 0.00007 2.73124 R10 2.49766 0.00002 -0.00000 0.00001 0.00001 2.49767 R11 2.56653 0.00000 -0.00002 0.00005 0.00002 2.56656 R12 2.49745 0.00004 0.00003 -0.00003 0.00000 2.49746 R13 2.46549 0.00002 -0.00012 0.00016 0.00005 2.46554 R14 2.60519 -0.00001 -0.00008 0.00007 -0.00001 2.60518 R15 2.19771 0.00007 -0.00001 0.00003 0.00002 2.19773 R16 2.04436 -0.00001 -0.00000 -0.00000 -0.00000 2.04436 R17 2.04298 -0.00002 0.00001 -0.00003 -0.00002 2.04296 R18 2.93672 0.00024 -0.00004 0.00018 0.00014 2.93686 R19 2.06223 -0.00003 0.00001 -0.00006 -0.00005 2.06218 R20 2.06239 -0.00007 0.00006 -0.00010 -0.00004 2.06235 R21 2.95864 0.00060 -0.00014 0.00039 0.00025 2.95889 R22 2.88123 0.00020 0.00013 -0.00000 0.00013 2.88136 R23 2.89962 0.00005 0.00005 -0.00002 0.00002 2.89964 R24 2.84278 0.00017 -0.00029 0.00032 0.00003 2.84281 R25 2.06663 -0.00007 0.00005 -0.00010 -0.00006 2.06658 R26 2.06433 -0.00001 -0.00000 0.00001 0.00000 2.06433 R27 2.06564 -0.00002 0.00004 -0.00007 -0.00003 2.06560 R28 2.06496 -0.00001 -0.00005 0.00006 0.00001 2.06497 R29 2.59226 0.00001 0.00007 -0.00006 0.00001 2.59227 R30 2.04193 0.00000 -0.00001 0.00002 0.00001 2.04193 R31 2.77698 0.00003 -0.00001 0.00002 0.00001 2.77699 R32 2.70114 -0.00005 0.00006 -0.00013 -0.00006 2.70108 R33 2.65115 0.00008 -0.00007 0.00013 0.00007 2.65122 R34 2.64997 0.00007 -0.00011 0.00018 0.00008 2.65004 R35 2.61770 -0.00001 0.00007 -0.00009 -0.00003 2.61767 R36 2.05061 -0.00001 0.00001 -0.00002 -0.00002 2.05059 R37 2.65053 0.00006 -0.00010 0.00017 0.00007 2.65061 R38 2.04973 0.00000 -0.00001 0.00002 0.00000 2.04973 R39 2.64874 0.00004 -0.00004 0.00008 0.00004 2.64878 R40 2.61964 -0.00002 0.00006 -0.00008 -0.00002 2.61961 R41 2.04992 0.00001 -0.00003 0.00004 0.00001 2.04993 R42 2.04889 -0.00002 -0.00000 -0.00001 -0.00001 2.04888 R43 2.63773 0.00003 0.00002 -0.00001 0.00001 2.63774 R44 2.63938 0.00007 0.00002 0.00001 0.00003 2.63941 R45 2.62052 0.00002 -0.00004 0.00006 0.00002 2.62054 R46 2.04613 -0.00001 -0.00003 0.00003 0.00000 2.04613 R47 2.61999 0.00000 -0.00004 0.00006 0.00002 2.62001 R48 2.62943 -0.00004 0.00001 -0.00003 -0.00002 2.62941 R49 2.04874 0.00001 -0.00001 0.00002 0.00001 2.04875 R50 2.61841 0.00000 0.00001 -0.00001 -0.00000 2.61841 R51 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.56409 0.00004 -0.00022 0.00022 -0.00000 1.56409 A2 1.85535 0.00048 0.00107 -0.00080 0.00027 1.85562 A3 1.91347 -0.00005 -0.00001 0.00001 0.00000 1.91348 A4 2.10977 -0.00001 -0.00005 0.00008 0.00002 2.10980 A5 2.25944 0.00005 0.00007 -0.00008 -0.00002 2.25942 A6 1.78714 0.00003 -0.00004 0.00003 -0.00001 1.78713 A7 1.78479 -0.00003 -0.00005 0.00002 -0.00003 1.78476 A8 1.96151 0.00001 -0.00017 0.00011 -0.00005 1.96146 A9 2.01082 0.00003 0.00006 -0.00004 0.00002 2.01084 A10 2.12133 -0.00002 -0.00001 -0.00002 -0.00003 2.12130 A11 2.15101 -0.00001 -0.00005 0.00006 0.00001 2.15102 A12 1.92856 0.00002 0.00004 -0.00002 0.00001 1.92857 A13 2.14599 0.00000 0.00009 -0.00013 -0.00005 2.14594 A14 2.20858 -0.00003 -0.00009 0.00015 0.00004 2.20863 A15 1.96851 0.00014 0.00013 -0.00009 0.00005 1.96855 A16 1.89967 -0.00006 -0.00011 0.00018 0.00008 1.89975 A17 1.85699 -0.00005 -0.00013 0.00015 0.00003 1.85702 A18 1.92828 -0.00001 0.00007 -0.00007 0.00000 1.92829 A19 1.91230 -0.00003 -0.00006 0.00001 -0.00005 1.91226 A20 1.89558 0.00001 0.00007 -0.00020 -0.00012 1.89546 A21 1.91836 -0.00012 -0.00029 0.00024 -0.00006 1.91830 A22 1.92504 0.00025 -0.00005 0.00019 0.00013 1.92517 A23 1.87172 -0.00006 0.00030 -0.00022 0.00008 1.87180 A24 1.90710 0.00007 -0.00021 0.00027 0.00005 1.90715 A25 1.91481 0.00005 0.00022 -0.00033 -0.00010 1.91470 A26 1.92664 -0.00019 0.00005 -0.00016 -0.00011 1.92653 A27 1.94632 -0.00008 0.00036 -0.00037 -0.00002 1.94629 A28 1.92707 0.00053 -0.00030 0.00034 0.00004 1.92711 A29 1.88462 -0.00016 -0.00002 0.00009 0.00007 1.88469 A30 1.91104 -0.00025 -0.00023 0.00040 0.00015 1.91119 A31 1.90292 0.00009 0.00017 -0.00023 -0.00007 1.90285 A32 1.89072 -0.00013 0.00007 -0.00025 -0.00017 1.89055 A33 1.92350 0.00006 0.00015 -0.00011 0.00004 1.92354 A34 1.92699 -0.00003 -0.00005 0.00003 -0.00002 1.92697 A35 1.93081 0.00000 0.00001 -0.00002 -0.00003 1.93078 A36 1.89671 -0.00001 -0.00008 0.00008 0.00001 1.89673 A37 1.89549 -0.00002 0.00000 0.00002 0.00001 1.89551 A38 1.88944 0.00000 -0.00001 -0.00000 -0.00002 1.88942 A39 1.98147 -0.00005 0.00029 -0.00023 0.00003 1.98151 A40 2.14259 -0.00021 -0.00009 0.00025 0.00011 2.14270 A41 2.15882 0.00026 -0.00007 -0.00002 -0.00013 2.15869 A42 1.92828 -0.00002 0.00013 -0.00013 -0.00001 1.92827 A43 2.10627 -0.00000 -0.00007 0.00003 -0.00003 2.10624 A44 2.24835 0.00002 -0.00005 0.00011 0.00005 2.24840 A45 1.98932 0.00002 0.00001 0.00002 0.00002 1.98934 A46 2.08886 -0.00002 -0.00005 0.00003 -0.00002 2.08884 A47 2.20492 -0.00000 0.00004 -0.00005 -0.00000 2.20491 A48 2.11524 0.00002 0.00008 -0.00012 -0.00003 2.11521 A49 2.09368 -0.00003 -0.00003 0.00002 -0.00001 2.09367 A50 2.07426 0.00001 -0.00005 0.00010 0.00004 2.07430 A51 2.10898 -0.00001 0.00004 -0.00005 -0.00002 2.10896 A52 2.09813 0.00002 -0.00005 0.00010 0.00005 2.09818 A53 2.07592 -0.00002 0.00002 -0.00005 -0.00003 2.07588 A54 2.09078 -0.00002 0.00004 -0.00009 -0.00005 2.09073 A55 2.09979 -0.00001 0.00004 -0.00007 -0.00003 2.09976 A56 2.09257 0.00003 -0.00007 0.00015 0.00008 2.09265 A57 2.09423 -0.00004 0.00004 -0.00011 -0.00007 2.09416 A58 2.09622 0.00000 0.00005 -0.00007 -0.00002 2.09620 A59 2.09273 0.00004 -0.00009 0.00018 0.00009 2.09282 A60 2.09084 -0.00002 0.00006 -0.00012 -0.00006 2.09078 A61 2.09264 0.00003 -0.00007 0.00015 0.00008 2.09272 A62 2.09970 -0.00001 0.00002 -0.00004 -0.00002 2.09968 A63 2.10873 0.00000 0.00002 -0.00002 -0.00001 2.10873 A64 2.08276 0.00001 -0.00010 0.00016 0.00006 2.08281 A65 2.09167 -0.00001 0.00009 -0.00014 -0.00005 2.09161 A66 2.09976 -0.00009 0.00000 0.00001 0.00000 2.09976 A67 2.14113 0.00016 0.00008 -0.00001 0.00005 2.14118 A68 2.04220 -0.00008 -0.00004 0.00000 -0.00005 2.04215 A69 2.09492 0.00004 0.00003 0.00000 0.00003 2.09494 A70 2.08635 -0.00001 0.00008 -0.00010 -0.00003 2.08632 A71 2.10192 -0.00003 -0.00009 0.00010 0.00000 2.10192 A72 2.07035 -0.00000 -0.00003 0.00004 0.00001 2.07036 A73 2.07612 0.00001 -0.00002 0.00003 0.00002 2.07614 A74 2.13671 -0.00001 0.00005 -0.00007 -0.00002 2.13669 A75 2.06245 0.00000 -0.00006 0.00009 0.00003 2.06248 A76 2.10062 -0.00000 0.00005 -0.00006 -0.00001 2.10060 A77 2.12011 0.00000 0.00001 -0.00003 -0.00001 2.12010 A78 2.08249 0.00001 0.00004 -0.00007 -0.00003 2.08246 A79 2.11959 -0.00001 -0.00002 -0.00000 -0.00002 2.11957 A80 2.08111 0.00000 -0.00003 0.00007 0.00005 2.08115 A81 2.08319 0.00008 0.00008 -0.00009 -0.00001 2.08318 A82 2.05241 -0.00011 -0.00007 0.00003 -0.00004 2.05237 A83 2.14759 0.00003 -0.00000 0.00005 0.00005 2.14764 A84 3.13922 0.00015 0.00092 0.00094 0.00186 3.14107 A85 3.14323 -0.00004 -0.00044 -0.00121 -0.00164 3.14158 D1 0.00177 -0.00003 -0.00085 -0.00030 -0.00115 0.00062 D2 3.11818 -0.00008 -0.00020 -0.00036 -0.00057 3.11761 D3 0.00625 0.00002 0.00048 0.00059 0.00106 0.00731 D4 -3.11189 0.00002 0.00027 0.00023 0.00051 -3.11138 D5 1.26409 0.00001 -0.00038 0.00039 0.00000 1.26410 D6 -0.83980 -0.00016 0.00011 -0.00022 -0.00011 -0.83991 D7 -2.93847 -0.00004 -0.00010 -0.00001 -0.00010 -2.93858 D8 0.00226 0.00000 0.00019 -0.00003 0.00015 0.00241 D9 3.11288 0.00002 -0.00011 0.00054 0.00046 3.11334 D10 -0.00364 0.00002 0.00012 0.00017 0.00029 -0.00335 D11 -3.13505 0.00002 0.00009 -0.00011 -0.00003 -3.13507 D12 -3.11080 0.00000 0.00040 -0.00047 -0.00005 -3.11085 D13 0.04098 -0.00000 0.00037 -0.00075 -0.00037 0.04061 D14 -1.57247 0.00002 -0.00006 0.00052 0.00046 -1.57201 D15 2.56424 -0.00002 -0.00015 0.00053 0.00037 2.56461 D16 0.52456 0.00003 -0.00013 0.00059 0.00046 0.52501 D17 1.53133 0.00004 -0.00039 0.00122 0.00084 1.53217 D18 -0.61514 0.00000 -0.00048 0.00123 0.00075 -0.61440 D19 -2.65483 0.00005 -0.00046 0.00129 0.00083 -2.65400 D20 -0.00024 -0.00002 -0.00044 -0.00011 -0.00055 -0.00079 D21 3.13335 0.00001 0.00008 0.00005 0.00013 3.13348 D22 -0.00185 0.00003 0.00051 0.00021 0.00072 -0.00113 D23 -3.13529 0.00000 -0.00002 0.00005 0.00003 -3.13526 D24 0.00321 -0.00003 -0.00035 -0.00022 -0.00058 0.00263 D25 3.13416 -0.00003 -0.00032 0.00007 -0.00025 3.13392 D26 -0.00933 0.00003 0.00098 -0.00008 0.00091 -0.00842 D27 -3.12548 0.00009 0.00037 -0.00002 0.00032 -3.12516 D28 0.01447 -0.00002 -0.00061 0.00055 -0.00007 0.01440 D29 -3.14071 -0.00003 -0.00063 0.00034 -0.00029 -3.14100 D30 0.91561 -0.00013 0.00001 -0.00019 -0.00018 0.91544 D31 3.03031 0.00015 -0.00039 0.00037 -0.00002 3.03029 D32 -1.13843 -0.00001 -0.00032 0.00014 -0.00018 -1.13861 D33 3.04605 -0.00011 0.00002 -0.00006 -0.00004 3.04601 D34 -1.12244 0.00016 -0.00038 0.00050 0.00012 -1.12232 D35 0.99201 0.00000 -0.00031 0.00027 -0.00004 0.99196 D36 -1.14933 -0.00014 0.00012 -0.00033 -0.00021 -1.14954 D37 0.96537 0.00014 -0.00028 0.00022 -0.00005 0.96531 D38 3.07981 -0.00002 -0.00021 -0.00001 -0.00022 3.07960 D39 -1.05340 0.00000 -0.00029 0.00000 -0.00029 -1.05369 D40 1.07537 -0.00001 -0.00061 0.00051 -0.00010 1.07527 D41 3.13952 0.00004 -0.00070 0.00046 -0.00024 3.13928 D42 3.11915 -0.00005 0.00025 -0.00058 -0.00034 3.11882 D43 -1.03526 -0.00006 -0.00007 -0.00008 -0.00014 -1.03541 D44 1.02889 -0.00000 -0.00015 -0.00013 -0.00029 1.02860 D45 1.01191 -0.00003 0.00008 -0.00025 -0.00018 1.01173 D46 3.14068 -0.00004 -0.00024 0.00025 0.00002 3.14070 D47 -1.07835 0.00001 -0.00032 0.00020 -0.00012 -1.07848 D48 -0.01406 0.00011 -0.00076 0.00035 -0.00040 -0.01445 D49 -3.14016 0.00009 -0.00072 0.00007 -0.00064 -3.14081 D50 2.06884 -0.00005 -0.00081 0.00033 -0.00048 2.06837 D51 -1.05726 -0.00007 -0.00077 0.00005 -0.00072 -1.05799 D52 -2.11171 -0.00005 -0.00090 0.00035 -0.00054 -2.11226 D53 1.04537 -0.00007 -0.00085 0.00007 -0.00079 1.04458 D54 1.00462 0.00021 -0.00033 0.00046 0.00013 1.00475 D55 3.10015 0.00022 -0.00035 0.00052 0.00016 3.10031 D56 -1.09185 0.00020 -0.00041 0.00052 0.00010 -1.09175 D57 -1.13338 -0.00022 -0.00001 -0.00000 -0.00000 -1.13338 D58 0.96215 -0.00022 -0.00002 0.00005 0.00003 0.96218 D59 3.05334 -0.00024 -0.00008 0.00005 -0.00003 3.05331 D60 3.08403 0.00003 -0.00004 0.00020 0.00016 3.08420 D61 -1.10362 0.00003 -0.00005 0.00025 0.00019 -1.10342 D62 0.98756 0.00001 -0.00011 0.00025 0.00013 0.98770 D63 2.37412 -0.00005 -0.00027 -0.00022 -0.00049 2.37364 D64 -0.79522 -0.00012 0.00043 -0.00028 0.00015 -0.79507 D65 -1.75963 0.00002 -0.00022 -0.00018 -0.00040 -1.76003 D66 1.35421 -0.00004 0.00048 -0.00024 0.00024 1.35446 D67 0.31371 -0.00009 -0.00013 -0.00037 -0.00050 0.31322 D68 -2.85563 -0.00015 0.00058 -0.00044 0.00014 -2.85549 D69 -0.01285 -0.00000 -0.00003 -0.00076 -0.00079 -0.01364 D70 -3.13979 0.00001 -0.00002 -0.00054 -0.00056 -3.14035 D71 3.10286 -0.00001 0.00018 -0.00037 -0.00019 3.10267 D72 -0.02408 0.00001 0.00019 -0.00015 0.00005 -0.02404 D73 2.86193 0.00002 -0.00003 0.00033 0.00030 2.86223 D74 -0.28080 0.00001 -0.00009 0.00041 0.00031 -0.28049 D75 -0.29507 -0.00000 -0.00004 0.00009 0.00005 -0.29501 D76 2.84539 -0.00001 -0.00011 0.00018 0.00006 2.84545 D77 3.12968 -0.00001 -0.00009 0.00013 0.00003 3.12971 D78 -0.03166 -0.00000 -0.00009 0.00019 0.00010 -0.03157 D79 -0.01079 0.00000 -0.00002 0.00004 0.00002 -0.01077 D80 3.11106 0.00001 -0.00002 0.00010 0.00008 3.11114 D81 -3.13284 0.00001 0.00011 -0.00014 -0.00004 -3.13288 D82 0.00050 0.00000 0.00017 -0.00023 -0.00007 0.00043 D83 0.00764 -0.00000 0.00003 -0.00006 -0.00002 0.00762 D84 3.14098 -0.00000 0.00010 -0.00015 -0.00005 3.14092 D85 0.00642 -0.00000 -0.00000 -0.00001 -0.00002 0.00641 D86 3.13816 0.00000 -0.00001 0.00005 0.00004 3.13820 D87 -3.11567 -0.00001 -0.00001 -0.00007 -0.00008 -3.11575 D88 0.01607 -0.00000 -0.00002 -0.00001 -0.00002 0.01604 D89 3.13928 0.00000 -0.00001 0.00007 0.00007 3.13934 D90 0.00122 0.00000 0.00002 -0.00001 0.00001 0.00123 D91 0.00750 0.00000 0.00000 0.00001 0.00001 0.00750 D92 -3.13056 -0.00000 0.00003 -0.00007 -0.00004 -3.13060 D93 3.14082 -0.00001 0.00002 -0.00009 -0.00007 3.14075 D94 0.00262 -0.00000 -0.00001 -0.00002 -0.00003 0.00259 D95 -0.00432 -0.00000 -0.00001 -0.00001 -0.00002 -0.00434 D96 3.14067 0.00000 -0.00005 0.00007 0.00002 3.14069 D97 -0.00018 0.00000 -0.00002 0.00004 0.00002 -0.00016 D98 -3.13348 0.00000 -0.00008 0.00013 0.00005 -3.13343 D99 3.13800 -0.00000 0.00001 -0.00003 -0.00002 3.13798 D100 0.00471 0.00000 -0.00005 0.00006 0.00001 0.00472 D101 -3.12725 -0.00001 0.00001 -0.00006 -0.00007 -3.12731 D102 0.01310 -0.00000 -0.00006 0.00005 -0.00001 0.01309 D103 -0.00028 0.00001 -0.00003 0.00020 0.00017 -0.00012 D104 3.14007 0.00001 -0.00009 0.00031 0.00022 3.14029 D105 -0.01275 0.00002 -0.00016 0.00028 0.00012 -0.01263 D106 3.12752 0.00000 0.00007 -0.00003 0.00004 3.12756 D107 -3.13933 0.00000 -0.00014 0.00001 -0.00012 -3.13946 D108 0.00093 -0.00002 0.00009 -0.00030 -0.00020 0.00073 D109 3.14122 -0.00000 0.00001 -0.00005 -0.00003 3.14118 D110 -0.00041 -0.00000 -0.00007 0.00003 -0.00004 -0.00044 D111 0.00088 -0.00000 0.00006 -0.00016 -0.00009 0.00079 D112 -3.14075 -0.00000 -0.00002 -0.00007 -0.00009 -3.14084 D113 -3.14115 -0.00001 0.00003 -0.00010 -0.00007 -3.14122 D114 0.00014 -0.00000 -0.00005 0.00005 0.00000 0.00014 D115 0.00047 -0.00000 0.00011 -0.00019 -0.00007 0.00040 D116 -3.14143 -0.00000 0.00003 -0.00004 0.00000 -3.14142 D117 0.00016 0.00000 -0.00005 0.00009 0.00004 0.00020 D118 -3.14061 0.00000 -0.00003 0.00009 0.00006 -3.14055 D119 -3.14112 -0.00000 0.00002 -0.00006 -0.00004 -3.14116 D120 0.00129 -0.00000 0.00004 -0.00006 -0.00002 0.00127 D121 3.13941 -0.00001 0.00017 -0.00015 0.00002 3.13943 D122 -0.00088 0.00001 -0.00005 0.00015 0.00010 -0.00078 D123 -0.00299 -0.00001 0.00015 -0.00015 0.00000 -0.00299 D124 3.13991 0.00001 -0.00007 0.00015 0.00008 3.13999 Item Value Threshold Converged? Maximum Force 0.000599 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.003164 0.000006 NO RMS Displacement 0.000682 0.000004 NO Predicted change in Energy=-1.046221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974109 7.956655 6.686336 2 9 0 -2.002899 10.817826 2.795508 3 9 0 2.379633 9.365144 -0.049167 4 8 0 1.076044 8.419708 4.466663 5 7 0 1.116585 11.191663 5.103096 6 7 0 2.111617 10.914146 5.972768 7 7 0 2.715948 12.599680 4.589066 8 7 0 -0.491552 7.382190 6.486537 9 7 0 3.778890 4.242509 11.980067 10 6 0 3.044005 11.783560 5.623927 11 6 0 1.494864 12.193747 4.287745 12 6 0 -0.111563 10.429777 5.113283 13 6 0 -0.059337 9.191079 4.176168 14 6 0 -1.358987 8.339998 4.371680 15 6 0 -1.375803 7.117426 3.444590 16 6 0 -1.480034 7.887865 5.801362 17 6 0 -2.188821 7.261707 8.043556 18 6 0 -0.865983 7.028419 7.765285 19 6 0 2.991992 4.717032 11.267208 20 6 0 0.125448 6.442164 8.677894 21 6 0 -0.108325 6.376468 10.059686 22 6 0 0.825348 5.809586 10.911575 23 6 0 2.024435 5.300383 10.391666 24 6 0 2.273555 5.368413 9.013984 25 6 0 1.330270 5.934603 8.170598 26 6 0 0.063255 9.647869 2.726622 27 6 0 1.179351 9.291636 1.967819 28 6 0 1.293074 9.724382 0.655256 29 6 0 0.328389 10.512050 0.045985 30 6 0 -0.789727 10.874823 0.790480 31 6 0 -0.901137 10.441994 2.102020 32 1 0 3.993051 11.833504 6.140814 33 1 0 0.857237 12.592476 3.511089 34 1 0 0.898870 7.981579 5.322465 35 1 0 -2.217426 8.976092 4.138458 36 1 0 -2.738818 7.046927 8.948514 37 1 0 -1.020454 6.787980 10.479420 38 1 0 0.637182 5.766107 11.978915 39 1 0 3.201302 4.975332 8.612102 40 1 0 1.518860 5.980754 7.103903 41 1 0 1.952903 8.677782 2.411871 42 1 0 0.451446 10.831449 -0.982718 43 1 0 -1.576863 11.488605 0.366510 44 1 0 -0.936317 11.086752 4.832191 45 1 0 -0.262648 10.102594 6.143410 46 1 0 -0.493834 6.497576 3.621369 47 1 0 -2.269362 6.514340 3.625261 48 1 0 -1.378915 7.428662 2.397120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926266 0.000000 3 F 8.718566 5.423010 0.000000 4 O 4.641671 4.245423 4.794362 0.000000 5 N 5.450294 3.898192 5.610461 2.844367 0.000000 6 N 5.926259 5.199374 6.223739 3.092407 1.350345 7 N 7.637602 5.353444 5.664674 4.491818 2.191962 8 N 2.555977 5.264168 7.408862 2.759293 4.360287 9 N 9.349945 12.689366 13.149212 9.011415 10.132687 10 C 7.210521 5.865478 6.202751 4.065419 2.082439 11 C 6.608927 4.044042 5.252867 3.801420 1.346130 12 C 4.096950 3.016590 5.830127 2.422582 1.445310 13 C 4.039881 2.886167 4.881837 1.403029 2.498865 14 C 2.848369 3.006422 5.879803 2.438186 3.846482 15 C 3.710500 3.808874 5.600167 2.958399 5.055892 16 C 1.737864 4.230038 7.162965 2.932203 4.259705 17 C 1.715131 6.342126 9.528241 4.979405 5.917480 18 C 2.543609 6.352234 8.778381 4.072845 5.324512 19 C 8.189866 11.573173 12.249093 7.976721 9.134236 20 C 3.983370 7.634051 9.475587 4.748555 6.026547 21 C 4.699914 8.722577 10.831021 6.071199 7.018140 22 C 6.074407 9.947461 11.627366 6.957907 7.924014 23 C 6.765404 10.215832 11.209792 6.762787 7.968710 24 C 6.297215 9.308792 9.905848 5.605583 7.109421 25 C 4.981907 7.990461 8.968517 4.467607 6.090312 26 C 5.269262 2.375402 3.626368 2.358360 3.023315 27 C 6.426337 3.625057 2.348257 2.648613 3.666607 28 C 7.596555 4.079183 1.343828 4.034365 4.686933 29 C 7.844157 3.617772 2.352030 4.947654 5.163090 30 C 6.931692 2.344178 3.609567 4.798230 4.725787 31 C 5.611602 1.355011 4.068250 3.686519 3.693191 32 H 7.991800 6.940755 6.856514 4.792255 3.124560 33 H 6.800901 3.441194 5.040712 4.286373 2.136359 34 H 4.106183 4.780175 5.741197 0.977622 3.224928 35 H 2.846666 2.289437 6.230611 3.356222 4.117635 36 H 2.449574 7.254015 10.608060 6.043566 6.843260 37 H 4.423805 8.731974 11.360171 6.573514 7.270778 38 H 6.771359 10.808555 12.675328 7.979231 8.771737 39 H 7.122679 9.749421 9.744904 5.793540 7.436527 40 H 4.925984 7.373081 7.959989 3.619339 5.596305 41 H 6.562509 4.513904 2.590612 2.248923 3.776469 42 H 8.877683 4.505439 2.596050 5.991859 6.132642 43 H 7.373410 2.555676 4.509516 5.767781 5.456930 44 H 4.169887 2.314734 6.147122 3.361002 2.073356 45 H 3.500264 3.840374 6.772996 2.726845 2.042207 46 H 4.204129 4.650149 5.472896 2.621761 5.179133 47 H 3.456461 4.390841 6.575839 3.940828 5.960368 48 H 4.606604 3.469078 4.884768 3.360358 5.264029 6 7 8 9 10 6 N 0.000000 7 N 2.262934 0.000000 8 N 4.417597 6.411759 0.000000 9 N 9.131166 11.207098 7.633685 0.000000 10 C 1.321710 1.358164 5.711070 9.889794 0.000000 11 C 2.203875 1.321598 5.650807 11.296495 2.086498 12 C 2.432253 3.602512 3.364225 10.028491 3.471469 13 C 3.302994 4.414890 2.965922 10.006056 4.295078 14 C 4.608124 5.898918 2.478398 10.053593 5.728227 15 C 5.741852 6.935946 3.178906 10.377397 6.786532 16 C 4.699757 6.424728 1.304710 8.895016 5.972843 17 C 6.010178 8.030206 2.306414 7.760494 7.326952 18 C 5.213262 7.345580 1.378604 6.862982 6.518036 19 C 8.198194 10.334888 6.487909 1.162991 9.043514 20 C 5.591171 7.832254 2.463002 5.393559 6.809934 21 C 6.497812 8.754002 3.731719 4.832400 7.671362 22 C 7.218229 9.468572 4.877321 3.510102 8.280702 23 C 7.144830 9.350299 5.090594 2.592340 8.111871 24 C 6.326957 8.489219 4.253129 3.511601 7.296588 25 C 5.498801 7.692250 2.872386 4.834354 6.605507 26 C 4.041869 4.383910 4.424711 11.342402 4.673374 27 C 4.420551 4.491683 5.182347 11.510708 4.801432 28 C 5.510125 5.076098 6.532580 12.825036 5.656294 29 C 6.202284 5.540597 7.207569 13.915294 6.332831 30 C 5.939313 5.449232 6.688233 13.786468 6.235824 31 C 4.927707 4.891248 5.362290 12.566307 5.455985 32 H 2.100774 2.150800 6.328142 9.579454 1.081829 33 H 3.232665 2.148696 6.149765 12.246698 3.146488 34 H 3.239382 5.016622 1.909871 8.160810 4.375791 35 H 5.085406 6.137720 3.321542 10.947760 6.145824 36 H 6.880201 8.921452 3.350214 7.715932 8.181052 37 H 6.866224 9.079252 4.071355 5.636051 8.065449 38 H 8.046743 10.277589 5.835407 3.491660 9.076806 39 H 6.589614 8.634295 4.893686 3.494829 7.436794 40 H 5.095997 7.181058 2.527236 5.648558 6.179721 41 H 4.207909 4.550132 4.925122 10.703095 4.599311 42 H 7.151349 6.268923 8.281088 14.917098 7.160701 43 H 6.735355 6.123128 7.449515 14.699140 7.005702 44 H 3.258928 3.960694 4.081478 10.962161 4.117688 45 H 2.514929 4.186102 2.751496 9.205499 3.745593 46 H 5.641236 6.962385 2.998623 9.654498 6.668446 47 H 6.637925 7.925502 3.478602 10.561503 7.745400 48 H 6.092427 6.950680 4.184842 11.339638 6.995688 11 12 13 14 15 11 C 0.000000 12 C 2.524621 0.000000 13 C 3.382900 1.554119 0.000000 14 C 4.796134 2.544252 1.565775 0.000000 15 C 5.892425 3.918483 2.562874 1.534425 0.000000 16 C 5.448090 2.967741 2.521508 1.504349 2.481696 17 C 7.211149 4.789381 4.818077 3.915866 4.672506 18 C 6.659393 4.378528 4.267263 3.671491 4.351580 19 C 10.337097 8.952001 8.922475 8.922175 9.275391 20 C 7.364063 5.353848 5.277898 4.934449 5.486092 21 C 8.350225 6.395016 6.522286 6.145975 6.776062 22 C 9.223930 7.472895 7.588337 7.344693 7.893755 23 C 9.222623 7.663844 7.623125 7.545000 7.945132 24 C 8.338399 6.820680 6.592391 6.601262 6.884403 25 C 7.367532 5.624291 5.337706 5.239255 5.572885 26 C 3.311813 2.517556 1.524752 2.537620 2.998250 27 C 3.728787 3.585494 2.534022 3.623165 3.665631 28 C 4.396983 4.727006 3.809233 4.770928 4.658273 29 C 4.709702 5.087026 4.353586 5.126079 5.096887 30 C 4.380613 4.398249 3.851149 4.424296 4.637437 31 C 3.686035 3.113082 2.564275 3.127199 3.616705 32 H 3.131226 4.458040 5.221503 6.631646 7.637775 33 H 1.081087 2.860571 3.584961 4.871944 5.913296 34 H 4.378152 2.656766 1.922251 2.475959 3.073648 35 H 4.914946 2.738274 2.169099 1.093585 2.155092 36 H 8.132441 5.749360 5.878119 4.952108 5.670623 37 H 8.595696 6.548603 6.813927 6.310931 7.051499 38 H 10.060034 8.333507 8.549761 8.275241 8.872027 39 H 8.585890 7.277897 6.934103 7.078021 7.227837 40 H 6.821481 5.139519 4.622610 4.616609 4.802257 41 H 4.011323 3.824805 2.724946 3.863103 3.818573 42 H 5.542776 6.135108 5.437447 6.176939 6.060846 43 H 5.030787 5.079377 4.700533 5.099273 5.349973 44 H 2.726262 1.091260 2.189301 2.816981 4.227781 45 H 3.302312 1.091346 2.177667 2.729053 4.175401 46 H 6.070037 4.223049 2.784160 2.169326 1.092398 47 H 6.845725 4.711789 3.514632 2.172314 1.093070 48 H 5.876998 4.241511 2.830620 2.174815 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.433493 0.000000 18 C 2.229956 1.371772 0.000000 19 C 7.741362 6.611213 5.699995 0.000000 20 C 3.597507 2.535720 1.469518 4.230569 0.000000 21 C 4.722206 3.029339 2.502670 3.718038 1.402966 22 C 5.978989 4.406745 3.774293 2.452447 2.424736 23 C 6.328290 5.206913 4.270656 1.429349 2.801220 24 C 5.545990 4.943591 3.764514 2.453053 2.424925 25 C 4.162489 3.763157 2.486812 3.719247 1.402342 26 C 3.864373 6.247832 5.754401 10.287481 6.760032 27 C 4.872264 7.237387 6.551043 10.520994 7.365820 28 C 6.127425 8.530847 7.904573 11.856366 8.746372 29 C 6.578838 8.992343 8.552766 12.907086 9.545418 30 C 5.874298 8.223088 7.965460 12.727200 9.093806 31 C 4.532530 6.861065 6.612587 11.486180 7.764962 32 H 6.755587 7.920688 7.024099 8.827582 7.103638 33 H 5.730755 7.631437 7.212934 11.257762 8.065837 34 H 2.428438 4.178085 3.160790 7.097774 3.771854 35 H 2.119725 4.264942 4.332864 9.802893 5.702309 36 H 3.492317 1.080544 2.215374 6.606584 2.939897 37 H 4.827544 2.742796 2.729138 4.583575 2.162909 38 H 6.866339 5.070519 4.648398 2.674363 3.408176 39 H 6.188539 5.882532 4.634120 2.675840 3.408343 40 H 3.785110 4.033695 2.687472 4.593498 2.152196 41 H 4.888525 7.132673 6.271010 9.756241 6.899320 42 H 7.643235 10.059209 9.629446 13.924840 10.616003 43 H 6.520148 8.785112 8.668362 13.621816 9.871349 44 H 3.386414 5.149039 5.007800 9.869874 6.122824 45 H 2.550304 3.923180 3.527754 8.114819 4.469114 46 H 2.767285 4.797147 4.194322 8.589539 5.094608 47 H 2.691658 4.481783 4.401539 9.450477 5.591906 48 H 3.436562 5.706668 5.407448 10.253596 6.533330 21 22 23 24 25 21 C 0.000000 22 C 1.385213 0.000000 23 C 2.411812 1.402641 0.000000 24 C 2.789806 2.427506 1.401676 0.000000 25 C 2.415254 2.789898 2.411897 1.386239 0.000000 26 C 8.031520 9.072301 9.027721 7.920233 6.710479 27 C 8.696817 9.604205 9.359779 8.138637 7.054567 28 C 10.080464 10.988015 10.719344 9.476505 8.416898 29 C 10.842876 11.849944 11.707739 10.519776 9.379025 30 C 10.325584 11.432482 11.453238 10.360032 9.130514 31 C 8.971148 10.101891 10.183976 9.143038 7.881839 32 H 7.871346 8.311563 8.039083 7.280740 6.782880 33 H 9.080484 10.038716 10.093529 9.191024 8.140151 34 H 5.102164 5.996758 5.844014 4.727125 3.533847 35 H 6.802007 8.072196 8.402788 7.546855 6.172111 36 H 2.933209 4.252987 5.274627 5.286358 4.289510 37 H 1.085125 2.133307 3.389984 3.874682 3.403647 38 H 2.147501 1.084671 2.158872 3.409793 3.874537 39 H 3.874573 3.410090 2.158129 1.084775 2.148462 40 H 3.397201 3.874096 3.395276 2.143114 1.084221 41 H 8.248259 9.041177 8.665395 7.392066 6.409028 42 H 11.920356 12.916389 12.745337 11.536850 10.417995 43 H 11.056591 12.215575 12.319383 11.272146 10.010102 44 H 7.085129 8.240804 8.553122 7.777537 6.544235 45 H 5.407869 6.507615 6.807324 6.089745 4.900921 46 H 6.450985 7.440476 7.322013 6.165529 4.933536 47 H 6.789029 7.947595 8.105222 7.140698 5.826965 48 H 7.838139 8.942937 8.945676 7.833776 6.550186 26 27 28 29 30 26 C 0.000000 27 C 1.395834 0.000000 28 C 2.410159 1.386731 0.000000 29 C 2.828944 2.430430 1.386452 0.000000 30 C 2.445739 2.787449 2.383245 1.391424 0.000000 31 C 1.396716 2.381126 2.724455 2.396648 1.385601 32 H 5.645972 5.638430 6.467582 7.233459 7.240172 33 H 3.149049 3.658003 4.070835 4.076125 3.614489 34 H 3.195806 3.612280 4.997560 5.879624 5.635700 35 H 2.765153 4.043431 5.001624 5.058525 4.105175 36 H 7.302633 8.313896 9.602242 10.033437 9.219830 37 H 8.334222 9.140830 10.511378 11.159957 10.518130 38 H 10.049994 10.627574 12.013467 12.845783 12.382088 39 H 8.143636 8.177118 9.460772 10.596567 10.578755 40 H 5.892970 6.120177 7.459945 8.471368 8.315094 41 H 2.147302 1.082766 2.148591 3.406024 3.870131 42 H 3.912897 3.406837 2.148696 1.084154 2.164861 43 H 3.412980 3.871379 3.381183 2.164805 1.084464 44 H 2.739151 3.987872 4.926766 4.983727 4.049917 45 H 3.462286 4.491388 5.716918 6.139671 5.433967 46 H 3.321936 3.652471 4.733196 5.438329 5.221281 47 H 4.008448 4.728013 5.640590 5.961645 5.407321 48 H 2.667078 3.193696 3.929879 4.236745 3.847657 31 32 33 34 35 31 C 0.000000 32 H 6.496247 0.000000 33 H 3.114791 4.162310 0.000000 34 H 4.434516 5.008091 4.954109 0.000000 35 H 2.833472 7.123500 4.788046 3.478827 0.000000 36 H 7.859900 8.724251 8.558640 5.220592 5.208663 37 H 9.140398 8.331629 9.261509 5.630512 6.813837 38 H 11.035551 9.064137 10.878962 7.020336 8.940109 39 H 9.439044 7.332711 9.462339 5.016016 8.085925 40 H 7.125860 6.426806 7.553869 2.749765 5.632562 41 H 3.369569 5.293940 4.211128 3.172892 4.523465 42 H 3.390688 8.018217 4.843572 6.933779 6.065614 43 H 2.136351 8.030285 4.126954 6.556675 4.577186 44 H 2.805492 5.154494 2.688746 3.640108 2.564643 45 H 4.105568 4.594239 3.792462 2.553778 3.018277 46 H 4.246499 7.412953 6.243826 2.652474 3.062873 47 H 4.429308 8.592981 6.836110 3.882137 2.515212 48 H 3.065213 7.891508 5.736400 3.748555 2.475864 36 37 38 39 40 36 H 0.000000 37 H 2.315924 0.000000 38 H 4.713937 2.457736 0.000000 39 H 6.299977 4.959414 4.305283 0.000000 40 H 4.761002 4.300447 4.958747 2.473084 0.000000 41 H 8.209728 8.803269 10.086491 7.328676 5.429320 42 H 11.096385 12.243232 13.917475 11.572225 9.490103 43 H 9.732905 11.165859 13.133808 11.543109 9.236471 44 H 6.042624 7.097726 9.047697 8.291989 6.104080 45 H 4.830852 5.510165 7.325840 6.661997 4.591937 46 H 5.806911 6.884368 8.465389 6.393643 4.055378 47 H 5.370387 6.972384 8.876450 7.560773 5.170715 48 H 6.701927 8.115574 9.931743 8.100815 5.713785 41 42 43 44 45 41 H 0.000000 42 H 4.291374 0.000000 43 H 4.954137 2.523154 0.000000 44 H 4.473106 5.983664 4.529248 0.000000 45 H 4.567618 7.198809 6.084468 1.772482 0.000000 46 H 3.493237 6.393248 6.056189 4.766804 4.405712 47 H 4.896970 6.875587 5.986846 4.913313 4.821155 48 H 3.558304 5.133467 4.543754 4.416683 4.736101 46 47 48 46 H 0.000000 47 H 1.775611 0.000000 48 H 1.774563 1.771217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296365 0.0724940 0.0655920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.5406747328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000896 0.000013 0.000172 Rot= 1.000000 0.000005 -0.000016 0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1103 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2771 383. Error on total polarization charges = 0.00891 SCF Done: E(RAPF) = -1794.20610042 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028765 -0.000022232 0.000005238 2 9 -0.000025457 0.000067546 -0.000037828 3 9 0.000031461 -0.000012451 -0.000017744 4 8 0.000022272 0.000019705 0.000073508 5 7 0.000034578 0.000010530 0.000023165 6 7 0.000005732 0.000028040 0.000017027 7 7 0.000040516 0.000058101 0.000019420 8 7 -0.000122504 -0.000144895 0.000081149 9 7 0.000006865 -0.000052263 0.000027144 10 6 0.000006010 -0.000018147 -0.000029997 11 6 0.000002764 0.000038431 -0.000034457 12 6 -0.000025547 0.000056238 0.000046984 13 6 0.000035836 0.000004209 -0.000090642 14 6 -0.000078784 -0.000073566 0.000075855 15 6 -0.000033837 -0.000020844 -0.000007240 16 6 -0.000050280 -0.000017824 0.000031176 17 6 -0.000022123 0.000043086 0.000015634 18 6 -0.000016373 -0.000017179 -0.000061434 19 6 0.000001537 0.000086299 -0.000045965 20 6 -0.000013647 -0.000000550 -0.000010497 21 6 -0.000011875 0.000006346 0.000028718 22 6 -0.000017337 -0.000002895 0.000029602 23 6 -0.000005592 -0.000034222 0.000004270 24 6 0.000022690 -0.000016152 -0.000013437 25 6 0.000026960 -0.000008991 -0.000018122 26 6 -0.000031973 0.000074272 -0.000041595 27 6 -0.000004157 0.000006653 0.000002887 28 6 -0.000008813 0.000008153 0.000001560 29 6 -0.000021915 0.000007244 0.000016086 30 6 -0.000009603 0.000015514 0.000002611 31 6 0.000035333 -0.000091808 -0.000044532 32 1 -0.000003490 -0.000002511 -0.000001026 33 1 0.000013746 0.000018745 0.000018839 34 1 0.000250194 0.000027745 -0.000048493 35 1 0.000008110 -0.000066052 0.000029592 36 1 -0.000007301 0.000008410 -0.000001297 37 1 0.000007159 -0.000012171 0.000005642 38 1 -0.000008515 -0.000000525 -0.000002120 39 1 -0.000001651 -0.000001480 -0.000008441 40 1 -0.000002766 -0.000003690 0.000016860 41 1 -0.000003432 -0.000000661 -0.000011740 42 1 0.000003281 0.000001968 -0.000005001 43 1 0.000004433 0.000000880 0.000000833 44 1 0.000015298 0.000008569 0.000002370 45 1 0.000002806 0.000039226 -0.000038882 46 1 -0.000020314 -0.000019271 -0.000021004 47 1 0.000001383 0.000011847 0.000003231 48 1 -0.000002915 -0.000007378 0.000012091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250194 RMS 0.000040309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520975 RMS 0.000084433 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -8.69D-07 DEPred=-1.05D-06 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 4.48D-03 DXNew= 1.1561D-01 1.3442D-02 Trust test= 8.31D-01 RLast= 4.48D-03 DXMaxT set to 6.87D-02 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00239 0.00310 0.00506 0.00727 0.00899 Eigenvalues --- 0.01010 0.01166 0.01243 0.01545 0.01597 Eigenvalues --- 0.01702 0.01791 0.01927 0.02057 0.02068 Eigenvalues --- 0.02107 0.02132 0.02138 0.02162 0.02173 Eigenvalues --- 0.02174 0.02186 0.02203 0.02204 0.02210 Eigenvalues --- 0.02227 0.02232 0.02241 0.02247 0.02256 Eigenvalues --- 0.02260 0.02354 0.02396 0.02473 0.02500 Eigenvalues --- 0.02980 0.04132 0.04445 0.04952 0.05165 Eigenvalues --- 0.05375 0.05556 0.05601 0.05827 0.05922 Eigenvalues --- 0.06885 0.07490 0.08362 0.09582 0.12715 Eigenvalues --- 0.15305 0.15665 0.15857 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16015 0.16042 0.16210 0.16753 Eigenvalues --- 0.18641 0.19003 0.20544 0.21861 0.22024 Eigenvalues --- 0.22251 0.22760 0.22876 0.23428 0.23595 Eigenvalues --- 0.23760 0.23914 0.24569 0.24914 0.24986 Eigenvalues --- 0.25000 0.25006 0.25113 0.25403 0.25782 Eigenvalues --- 0.25827 0.27281 0.28911 0.29112 0.29782 Eigenvalues --- 0.30197 0.31589 0.33286 0.34312 0.34429 Eigenvalues --- 0.34507 0.34567 0.34592 0.34782 0.35324 Eigenvalues --- 0.35402 0.35414 0.35448 0.35484 0.35491 Eigenvalues --- 0.35648 0.35765 0.35821 0.35883 0.35987 Eigenvalues --- 0.37838 0.38750 0.40984 0.41622 0.42343 Eigenvalues --- 0.42826 0.43085 0.44960 0.45394 0.46086 Eigenvalues --- 0.46609 0.46645 0.46868 0.46930 0.47462 Eigenvalues --- 0.47631 0.47991 0.48183 0.49894 0.52047 Eigenvalues --- 0.52265 0.53394 0.54122 0.56098 0.59189 Eigenvalues --- 0.63003 0.63800 1.25965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.27190916D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80605 0.02648 0.07073 0.13520 -0.03101 RFO-DIIS coefs: 3.00000 -0.96558 -0.69460 -0.48380 -0.86346 Iteration 1 RMS(Cart)= 0.00062100 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28409 0.00005 0.00009 -0.00016 -0.00006 3.28403 R2 3.24113 -0.00004 0.00001 -0.00005 -0.00004 3.24109 R3 2.56060 0.00002 0.00002 -0.00001 0.00001 2.56061 R4 2.53947 0.00004 -0.00004 0.00000 -0.00004 2.53943 R5 2.65134 0.00020 0.00001 0.00005 0.00006 2.65140 R6 1.84744 -0.00010 -0.00012 0.00019 0.00007 1.84751 R7 2.55178 0.00001 0.00002 -0.00007 -0.00005 2.55173 R8 2.54382 0.00009 0.00003 0.00003 0.00006 2.54388 R9 2.73124 0.00015 -0.00004 0.00009 0.00005 2.73129 R10 2.49767 0.00001 -0.00001 0.00002 0.00001 2.49768 R11 2.56656 -0.00000 -0.00001 0.00004 0.00003 2.56659 R12 2.49746 0.00004 -0.00003 0.00001 -0.00002 2.49743 R13 2.46554 0.00001 -0.00008 0.00014 0.00007 2.46561 R14 2.60518 0.00000 -0.00003 -0.00001 -0.00003 2.60515 R15 2.19773 0.00004 -0.00001 0.00004 0.00002 2.19776 R16 2.04436 -0.00000 -0.00000 -0.00001 -0.00001 2.04435 R17 2.04296 -0.00001 0.00001 -0.00003 -0.00002 2.04294 R18 2.93686 0.00020 -0.00001 0.00018 0.00016 2.93702 R19 2.06218 -0.00001 0.00002 -0.00007 -0.00005 2.06213 R20 2.06235 -0.00005 0.00003 -0.00006 -0.00003 2.06232 R21 2.95889 0.00052 -0.00006 0.00033 0.00027 2.95916 R22 2.88136 0.00015 0.00003 0.00015 0.00018 2.88155 R23 2.89964 0.00004 0.00001 0.00001 0.00002 2.89966 R24 2.84281 0.00016 -0.00010 0.00008 -0.00002 2.84279 R25 2.06658 -0.00005 0.00003 -0.00010 -0.00006 2.06651 R26 2.06433 -0.00001 -0.00001 0.00001 0.00001 2.06434 R27 2.06560 -0.00001 0.00002 -0.00005 -0.00003 2.06557 R28 2.06497 -0.00001 -0.00002 0.00001 -0.00000 2.06497 R29 2.59227 0.00001 0.00002 0.00001 0.00003 2.59230 R30 2.04193 0.00000 -0.00001 0.00001 0.00000 2.04194 R31 2.77699 0.00003 -0.00000 0.00002 0.00002 2.77700 R32 2.70108 -0.00002 0.00004 -0.00010 -0.00007 2.70101 R33 2.65122 0.00004 -0.00004 0.00011 0.00007 2.65129 R34 2.65004 0.00003 -0.00005 0.00012 0.00007 2.65011 R35 2.61767 0.00001 0.00002 -0.00004 -0.00002 2.61765 R36 2.05059 -0.00001 0.00001 -0.00003 -0.00002 2.05057 R37 2.65061 0.00003 -0.00005 0.00012 0.00007 2.65068 R38 2.04973 -0.00000 -0.00000 0.00000 0.00000 2.04973 R39 2.64878 0.00001 -0.00003 0.00006 0.00003 2.64882 R40 2.61961 -0.00000 0.00002 -0.00003 -0.00001 2.61960 R41 2.04993 0.00000 -0.00001 0.00002 0.00001 2.04994 R42 2.04888 -0.00002 0.00000 -0.00001 -0.00001 2.04887 R43 2.63774 0.00002 0.00000 0.00001 0.00002 2.63776 R44 2.63941 0.00005 -0.00001 0.00004 0.00003 2.63944 R45 2.62054 0.00001 -0.00001 0.00003 0.00003 2.62057 R46 2.04613 -0.00001 -0.00001 0.00002 0.00001 2.04614 R47 2.62001 -0.00001 -0.00001 0.00003 0.00002 2.62003 R48 2.62941 -0.00002 0.00000 -0.00003 -0.00003 2.62938 R49 2.04875 0.00001 -0.00000 0.00002 0.00002 2.04877 R50 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61840 R51 2.04934 -0.00000 0.00000 -0.00001 -0.00001 2.04933 A1 1.56409 0.00004 -0.00008 0.00006 -0.00002 1.56407 A2 1.85562 0.00040 0.00038 0.00001 0.00039 1.85601 A3 1.91348 -0.00005 -0.00003 0.00003 0.00000 1.91348 A4 2.10980 0.00000 -0.00009 0.00012 0.00003 2.10983 A5 2.25942 0.00005 0.00012 -0.00013 -0.00002 2.25940 A6 1.78713 0.00003 0.00001 -0.00002 -0.00001 1.78712 A7 1.78476 -0.00002 0.00001 -0.00004 -0.00003 1.78473 A8 1.96146 0.00003 -0.00004 -0.00005 -0.00009 1.96137 A9 2.01084 0.00002 -0.00000 0.00003 0.00003 2.01086 A10 2.12130 -0.00001 0.00002 -0.00005 -0.00003 2.12127 A11 2.15102 -0.00001 -0.00001 0.00002 0.00001 2.15103 A12 1.92857 0.00002 0.00002 0.00000 0.00001 1.92858 A13 2.14594 0.00001 0.00004 -0.00010 -0.00008 2.14586 A14 2.20863 -0.00003 -0.00002 0.00010 0.00007 2.20869 A15 1.96855 0.00013 0.00002 0.00005 0.00007 1.96862 A16 1.89975 -0.00006 0.00002 0.00002 0.00005 1.89980 A17 1.85702 -0.00004 -0.00009 0.00017 0.00009 1.85710 A18 1.92829 -0.00002 -0.00001 -0.00004 -0.00005 1.92823 A19 1.91226 -0.00003 0.00001 -0.00002 -0.00002 1.91224 A20 1.89546 0.00001 0.00005 -0.00018 -0.00013 1.89533 A21 1.91830 -0.00009 -0.00004 0.00001 -0.00003 1.91827 A22 1.92517 0.00022 -0.00004 0.00008 0.00004 1.92520 A23 1.87180 -0.00008 0.00005 0.00006 0.00011 1.87191 A24 1.90715 0.00005 -0.00004 0.00008 0.00003 1.90719 A25 1.91470 0.00004 0.00007 -0.00022 -0.00015 1.91456 A26 1.92653 -0.00014 0.00001 -0.00002 -0.00000 1.92653 A27 1.94629 -0.00007 0.00010 -0.00009 -0.00001 1.94628 A28 1.92711 0.00052 -0.00005 0.00001 -0.00005 1.92706 A29 1.88469 -0.00017 -0.00003 0.00015 0.00012 1.88481 A30 1.91119 -0.00027 -0.00007 0.00021 0.00012 1.91131 A31 1.90285 0.00009 0.00007 -0.00009 -0.00002 1.90283 A32 1.89055 -0.00011 0.00003 -0.00019 -0.00016 1.89039 A33 1.92354 0.00005 0.00001 0.00005 0.00006 1.92361 A34 1.92697 -0.00003 0.00001 -0.00003 -0.00002 1.92696 A35 1.93078 0.00000 0.00001 -0.00005 -0.00005 1.93073 A36 1.89673 -0.00001 -0.00002 0.00003 0.00002 1.89674 A37 1.89551 -0.00002 -0.00001 0.00003 0.00001 1.89552 A38 1.88942 0.00000 0.00001 -0.00003 -0.00002 1.88940 A39 1.98151 -0.00006 0.00010 -0.00000 0.00007 1.98158 A40 2.14270 -0.00024 -0.00010 0.00025 0.00010 2.14281 A41 2.15869 0.00029 0.00012 -0.00025 -0.00017 2.15852 A42 1.92827 -0.00002 0.00004 -0.00003 0.00000 1.92828 A43 2.10624 0.00000 0.00002 -0.00008 -0.00006 2.10618 A44 2.24840 0.00002 -0.00006 0.00011 0.00005 2.24846 A45 1.98934 0.00001 0.00002 0.00003 0.00004 1.98938 A46 2.08884 -0.00001 -0.00002 -0.00001 -0.00003 2.08881 A47 2.20491 -0.00001 0.00001 -0.00002 -0.00001 2.20490 A48 2.11521 0.00002 0.00005 -0.00008 -0.00003 2.11518 A49 2.09367 -0.00002 -0.00002 0.00002 -0.00000 2.09367 A50 2.07430 -0.00001 -0.00003 0.00006 0.00003 2.07433 A51 2.10896 -0.00000 0.00002 -0.00003 -0.00002 2.10894 A52 2.09818 0.00001 -0.00004 0.00008 0.00004 2.09822 A53 2.07588 -0.00001 0.00002 -0.00004 -0.00002 2.07586 A54 2.09073 -0.00001 0.00003 -0.00007 -0.00004 2.09069 A55 2.09976 -0.00000 0.00003 -0.00006 -0.00002 2.09973 A56 2.09265 0.00001 -0.00007 0.00013 0.00006 2.09271 A57 2.09416 0.00000 0.00003 -0.00007 -0.00004 2.09412 A58 2.09620 -0.00002 0.00004 -0.00008 -0.00004 2.09616 A59 2.09282 0.00002 -0.00007 0.00015 0.00008 2.09290 A60 2.09078 -0.00001 0.00005 -0.00010 -0.00005 2.09073 A61 2.09272 0.00001 -0.00007 0.00013 0.00007 2.09279 A62 2.09968 -0.00000 0.00002 -0.00003 -0.00001 2.09966 A63 2.10873 0.00001 0.00000 0.00000 0.00000 2.10873 A64 2.08281 -0.00000 -0.00007 0.00011 0.00004 2.08285 A65 2.09161 -0.00001 0.00007 -0.00011 -0.00004 2.09157 A66 2.09976 -0.00009 0.00001 -0.00002 -0.00003 2.09973 A67 2.14118 0.00015 0.00003 0.00008 0.00009 2.14127 A68 2.04215 -0.00006 0.00000 -0.00006 -0.00006 2.04209 A69 2.09494 0.00004 0.00001 0.00003 0.00005 2.09499 A70 2.08632 -0.00001 0.00001 -0.00006 -0.00005 2.08627 A71 2.10192 -0.00003 -0.00001 0.00002 0.00000 2.10192 A72 2.07036 -0.00000 0.00001 0.00001 0.00003 2.07039 A73 2.07614 0.00001 -0.00001 0.00003 0.00002 2.07616 A74 2.13669 -0.00001 -0.00001 -0.00004 -0.00005 2.13664 A75 2.06248 -0.00000 -0.00000 0.00005 0.00004 2.06253 A76 2.10060 -0.00000 -0.00002 -0.00002 -0.00004 2.10056 A77 2.12010 0.00000 0.00003 -0.00003 -0.00000 2.12010 A78 2.08246 0.00001 0.00002 -0.00005 -0.00003 2.08243 A79 2.11957 -0.00001 0.00002 -0.00004 -0.00002 2.11955 A80 2.08115 -0.00001 -0.00003 0.00008 0.00005 2.08120 A81 2.08318 0.00008 0.00004 -0.00003 0.00001 2.08319 A82 2.05237 -0.00010 -0.00002 -0.00004 -0.00006 2.05231 A83 2.14764 0.00002 -0.00001 0.00006 0.00005 2.14769 A84 3.14107 -0.00002 -0.00007 -0.00028 -0.00034 3.14073 A85 3.14158 0.00007 0.00024 0.00168 0.00192 3.14351 D1 0.00062 0.00003 -0.00001 -0.00001 -0.00002 0.00060 D2 3.11761 -0.00005 0.00008 -0.00005 0.00001 3.11762 D3 0.00731 -0.00004 -0.00009 -0.00003 -0.00013 0.00718 D4 -3.11138 -0.00000 0.00001 0.00009 0.00011 -3.11128 D5 1.26410 0.00001 -0.00086 0.00061 -0.00025 1.26385 D6 -0.83991 -0.00014 -0.00075 0.00045 -0.00030 -0.84020 D7 -2.93858 -0.00004 -0.00076 0.00039 -0.00038 -2.93896 D8 0.00241 -0.00001 0.00004 -0.00017 -0.00014 0.00228 D9 3.11334 0.00000 -0.00024 0.00059 0.00039 3.11372 D10 -0.00335 0.00000 -0.00003 0.00013 0.00010 -0.00325 D11 -3.13507 0.00002 -0.00000 0.00009 0.00008 -3.13499 D12 -3.11085 -0.00001 0.00023 -0.00073 -0.00049 -3.11134 D13 0.04061 0.00000 0.00025 -0.00077 -0.00051 0.04010 D14 -1.57201 0.00001 -0.00034 0.00099 0.00065 -1.57136 D15 2.56461 -0.00001 -0.00035 0.00099 0.00064 2.56525 D16 0.52501 0.00003 -0.00038 0.00110 0.00072 0.52573 D17 1.53217 0.00003 -0.00064 0.00193 0.00129 1.53346 D18 -0.61440 0.00000 -0.00065 0.00193 0.00128 -0.61312 D19 -2.65400 0.00005 -0.00068 0.00204 0.00136 -2.65263 D20 -0.00079 0.00002 -0.00004 0.00017 0.00014 -0.00065 D21 3.13348 0.00000 -0.00001 0.00008 0.00007 3.13356 D22 -0.00113 -0.00002 0.00002 -0.00010 -0.00008 -0.00121 D23 -3.13526 -0.00000 -0.00001 -0.00001 -0.00002 -3.13528 D24 0.00263 0.00001 0.00001 -0.00002 -0.00001 0.00262 D25 3.13392 -0.00001 -0.00001 0.00001 0.00001 3.13392 D26 -0.00842 -0.00001 0.00012 0.00004 0.00017 -0.00826 D27 -3.12516 0.00007 0.00008 0.00007 0.00013 -3.12503 D28 0.01440 -0.00002 -0.00020 -0.00007 -0.00027 0.01412 D29 -3.14100 -0.00002 -0.00019 0.00004 -0.00016 -3.14115 D30 0.91544 -0.00011 -0.00015 0.00018 0.00003 0.91547 D31 3.03029 0.00013 -0.00027 0.00034 0.00008 3.03037 D32 -1.13861 0.00001 -0.00023 0.00023 0.00000 -1.13861 D33 3.04601 -0.00011 -0.00011 0.00022 0.00011 3.04611 D34 -1.12232 0.00013 -0.00023 0.00038 0.00015 -1.12217 D35 0.99196 0.00001 -0.00019 0.00027 0.00008 0.99204 D36 -1.14954 -0.00013 -0.00005 -0.00005 -0.00010 -1.14965 D37 0.96531 0.00012 -0.00017 0.00011 -0.00006 0.96525 D38 3.07960 -0.00000 -0.00014 0.00000 -0.00013 3.07946 D39 -1.05369 0.00002 0.00002 0.00000 0.00002 -1.05367 D40 1.07527 -0.00001 -0.00010 0.00022 0.00013 1.07540 D41 3.13928 0.00005 -0.00010 0.00007 -0.00003 3.13926 D42 3.11882 -0.00004 0.00014 -0.00012 0.00002 3.11883 D43 -1.03541 -0.00007 0.00002 0.00010 0.00012 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0.98770 0.00001 -0.00006 0.00015 0.00009 0.98778 D63 2.37364 -0.00004 -0.00017 -0.00030 -0.00048 2.37316 D64 -0.79507 -0.00013 -0.00009 -0.00034 -0.00043 -0.79550 D65 -1.76003 0.00003 -0.00018 -0.00027 -0.00044 -1.76047 D66 1.35446 -0.00005 -0.00009 -0.00031 -0.00040 1.35406 D67 0.31322 -0.00007 -0.00013 -0.00037 -0.00049 0.31272 D68 -2.85549 -0.00016 -0.00004 -0.00041 -0.00045 -2.85594 D69 -0.01364 0.00004 0.00019 0.00006 0.00025 -0.01339 D70 -3.14035 0.00005 0.00018 -0.00005 0.00012 -3.14022 D71 3.10267 -0.00000 0.00006 -0.00008 -0.00001 3.10266 D72 -0.02404 0.00001 0.00005 -0.00019 -0.00014 -0.02418 D73 2.86223 0.00001 -0.00012 0.00033 0.00020 2.86244 D74 -0.28049 0.00000 -0.00017 0.00039 0.00021 -0.28027 D75 -0.29501 0.00000 -0.00011 0.00044 0.00034 -0.29468 D76 2.84545 -0.00001 -0.00016 0.00050 0.00035 2.84580 D77 3.12971 -0.00001 -0.00008 0.00009 0.00001 3.12972 D78 -0.03157 -0.00000 -0.00011 0.00019 0.00008 -0.03148 D79 -0.01077 0.00000 -0.00003 0.00003 0.00000 -0.01077 D80 3.11114 0.00001 -0.00006 0.00014 0.00008 3.11122 D81 -3.13288 0.00001 0.00008 -0.00011 -0.00002 -3.13290 D82 0.00043 0.00001 0.00012 -0.00018 -0.00006 0.00037 D83 0.00762 -0.00000 0.00003 -0.00005 -0.00001 0.00760 D84 3.14092 -0.00000 0.00007 -0.00012 -0.00005 3.14087 D85 0.00641 0.00000 0.00001 0.00004 0.00004 0.00645 D86 3.13820 0.00000 -0.00001 0.00005 0.00004 3.13824 D87 -3.11575 -0.00000 0.00003 -0.00006 -0.00003 -3.11578 D88 0.01604 -0.00000 0.00002 -0.00006 -0.00004 0.01600 D89 3.13934 -0.00000 0.00000 -0.00010 -0.00009 3.13925 D90 0.00123 -0.00000 0.00002 -0.00009 -0.00008 0.00116 D91 0.00750 -0.00000 0.00002 -0.00010 -0.00008 0.00742 D92 -3.13060 -0.00000 0.00004 -0.00010 -0.00007 -3.13067 D93 3.14075 0.00000 0.00000 0.00008 0.00008 3.14082 D94 0.00259 0.00000 -0.00003 0.00008 0.00006 0.00265 D95 -0.00434 0.00000 -0.00001 0.00008 0.00006 -0.00427 D96 3.14069 0.00000 -0.00004 0.00008 0.00005 3.14074 D97 -0.00016 -0.00000 -0.00001 -0.00000 -0.00002 -0.00018 D98 -3.13343 0.00000 -0.00004 0.00007 0.00002 -3.13340 D99 3.13798 -0.00000 0.00001 -0.00001 -0.00000 3.13798 D100 0.00472 0.00000 -0.00002 0.00006 0.00004 0.00476 D101 -3.12731 -0.00001 0.00002 -0.00003 -0.00002 -3.12733 D102 0.01309 -0.00000 -0.00008 0.00015 0.00008 0.01317 D103 -0.00012 0.00000 -0.00001 0.00007 0.00006 -0.00006 D104 3.14029 0.00001 -0.00011 0.00025 0.00015 3.14044 D105 -0.01263 0.00002 -0.00011 0.00028 0.00017 -0.01246 D106 3.12756 0.00000 0.00001 -0.00003 -0.00003 3.12753 D107 -3.13946 0.00002 -0.00009 0.00018 0.00009 -3.13936 D108 0.00073 -0.00001 0.00003 -0.00013 -0.00010 0.00063 D109 3.14118 0.00000 0.00001 0.00001 0.00001 3.14119 D110 -0.00044 0.00000 -0.00001 0.00001 -0.00000 -0.00044 D111 0.00079 -0.00000 0.00009 -0.00017 -0.00008 0.00071 D112 -3.14084 -0.00000 0.00006 -0.00017 -0.00010 -3.14093 D113 -3.14122 -0.00000 0.00000 -0.00003 -0.00003 -3.14125 D114 0.00014 -0.00000 -0.00003 -0.00001 -0.00003 0.00011 D115 0.00040 -0.00000 0.00003 -0.00004 -0.00001 0.00038 D116 -3.14142 -0.00000 -0.00001 -0.00001 -0.00001 -3.14144 D117 0.00020 -0.00000 -0.00001 -0.00001 -0.00003 0.00017 D118 -3.14055 -0.00000 0.00001 -0.00004 -0.00003 -3.14058 D119 -3.14116 -0.00000 0.00001 -0.00004 -0.00003 -3.14119 D120 0.00127 -0.00000 0.00003 -0.00007 -0.00003 0.00124 D121 3.13943 -0.00002 0.00010 -0.00020 -0.00010 3.13932 D122 -0.00078 0.00001 -0.00001 0.00010 0.00009 -0.00069 D123 -0.00299 -0.00001 0.00008 -0.00018 -0.00010 -0.00308 D124 3.13999 0.00001 -0.00003 0.00013 0.00009 3.14008 Item Value Threshold Converged? Maximum Force 0.000521 0.000002 NO RMS Force 0.000084 0.000001 NO Maximum Displacement 0.004119 0.000006 NO RMS Displacement 0.000621 0.000004 NO Predicted change in Energy=-7.246485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973875 7.957435 6.686714 2 9 0 -2.002743 10.817866 2.795281 3 9 0 2.379660 9.364782 -0.049366 4 8 0 1.076323 8.419764 4.466841 5 7 0 1.116534 11.191991 5.102827 6 7 0 2.111895 10.914320 5.972031 7 7 0 2.715086 12.601181 4.589394 8 7 0 -0.491460 7.382206 6.486640 9 7 0 3.777704 4.240329 11.979948 10 6 0 3.043814 11.784373 5.623518 11 6 0 1.494107 12.194925 4.288139 12 6 0 -0.111513 10.429894 5.113111 13 6 0 -0.059165 9.190966 4.176163 14 6 0 -1.358869 8.339722 4.371749 15 6 0 -1.375496 7.116987 3.444857 16 6 0 -1.479985 7.887991 5.801541 17 6 0 -2.188566 7.262585 8.043944 18 6 0 -0.865868 7.028690 7.765447 19 6 0 2.991841 4.716506 11.267030 20 6 0 0.125496 6.442173 8.677975 21 6 0 -0.108251 6.376470 10.059806 22 6 0 0.825340 5.809360 10.911617 23 6 0 2.024337 5.299983 10.391569 24 6 0 2.273436 5.367968 9.013864 25 6 0 1.330213 5.934379 8.170568 26 6 0 0.063358 9.647754 2.726507 27 6 0 1.179419 9.291451 1.967667 28 6 0 1.293157 9.724106 0.655061 29 6 0 0.328460 10.511779 0.045792 30 6 0 -0.789632 10.874630 0.790258 31 6 0 -0.901035 10.441830 2.101806 32 1 0 3.992990 11.834309 6.140158 33 1 0 0.856008 12.593914 3.512018 34 1 0 0.899611 7.981778 5.322855 35 1 0 -2.217406 8.975593 4.138435 36 1 0 -2.738549 7.048111 8.948985 37 1 0 -1.020292 6.788077 10.479613 38 1 0 0.637180 5.765851 11.978957 39 1 0 3.201078 4.974722 8.611887 40 1 0 1.518764 5.980482 7.103870 41 1 0 1.952905 8.677518 2.411733 42 1 0 0.451525 10.831118 -0.982938 43 1 0 -1.576721 11.488439 0.366247 44 1 0 -0.936386 11.086639 4.831929 45 1 0 -0.262679 10.102868 6.143260 46 1 0 -0.493489 6.497218 3.621743 47 1 0 -2.269017 6.513883 3.625553 48 1 0 -1.378604 7.428098 2.397352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926298 0.000000 3 F 8.718701 5.423000 0.000000 4 O 4.641734 4.245663 4.794567 0.000000 5 N 5.449999 3.898029 5.610640 2.844528 0.000000 6 N 5.926128 5.199162 6.223343 3.092057 1.350318 7 N 7.637238 5.353220 5.666117 4.492751 2.191986 8 N 2.556032 5.264397 7.409003 2.759359 4.360625 9 N 9.349814 12.689983 13.149865 9.011765 10.134210 10 C 7.210299 5.865219 6.202994 4.065651 2.082413 11 C 6.608505 4.043869 5.254319 3.802409 1.346163 12 C 4.096632 3.016556 5.830229 2.422652 1.445336 13 C 4.039802 2.886370 4.881923 1.403061 2.499015 14 C 2.848412 3.006830 5.879933 2.438362 3.846756 15 C 3.710904 3.809448 5.600302 2.958564 5.056158 16 C 1.737832 4.230254 7.163162 2.932392 4.259874 17 C 1.715109 6.342161 9.528357 4.979381 5.917270 18 C 2.543605 6.352393 8.778502 4.072837 5.324710 19 C 8.189791 11.573374 12.249166 7.976585 9.134882 20 C 3.983370 7.634276 9.475726 4.748535 6.026989 21 C 4.699894 8.722868 10.831208 6.071205 7.018616 22 C 6.074377 9.947768 11.627557 6.957897 7.924616 23 C 6.765362 10.216066 11.209905 6.762705 7.969357 24 C 6.297240 9.309020 9.905955 5.605529 7.110124 25 C 4.981942 7.990666 8.968630 4.467572 6.090909 26 C 5.269269 2.375430 3.626404 2.358562 3.023366 27 C 6.426418 3.625058 2.348272 2.648836 3.666774 28 C 7.596679 4.079192 1.343809 4.034599 4.687057 29 C 7.844229 3.617718 2.352038 4.947878 5.163076 30 C 6.931748 2.344137 3.609574 4.798481 4.725721 31 C 5.611619 1.355017 4.068235 3.686745 3.693163 32 H 7.991625 6.940473 6.856501 4.792291 3.124520 33 H 6.800267 3.441005 5.043042 4.287628 2.136337 34 H 4.106652 4.780761 5.741429 0.977660 3.225048 35 H 2.846509 2.290003 6.230744 3.356404 4.117964 36 H 2.449513 7.254001 10.608174 6.043534 6.842977 37 H 4.423795 8.732317 11.360391 6.573555 7.271197 38 H 6.771306 10.808883 12.675532 7.979223 8.772339 39 H 7.122704 9.749615 9.744981 5.793471 7.437288 40 H 4.926069 7.373278 7.960114 3.619361 5.596944 41 H 6.562556 4.513906 2.590649 2.249066 3.776781 42 H 8.877780 4.505390 2.596036 5.992085 6.132618 43 H 7.373489 2.555655 4.509502 5.768040 5.456803 44 H 4.169353 2.314582 6.147194 3.361028 2.073395 45 H 3.499829 3.840314 6.773135 2.726930 2.042283 46 H 4.204592 4.650686 5.473112 2.621962 5.179447 47 H 3.457076 4.391415 6.575931 3.940996 5.960620 48 H 4.606920 3.469643 4.884846 3.360483 5.264237 6 7 8 9 10 6 N 0.000000 7 N 2.262968 0.000000 8 N 4.417931 6.412425 0.000000 9 N 9.133025 11.209518 7.633713 0.000000 10 C 1.321713 1.358179 5.711586 9.892189 0.000000 11 C 2.203883 1.321585 5.651385 11.298421 2.086475 12 C 2.432273 3.602559 3.364424 10.029465 3.471486 13 C 3.302816 4.415517 2.965940 10.006470 4.295238 14 C 4.608217 5.899535 2.478306 10.053561 5.728539 15 C 5.741798 6.936802 3.178728 10.376821 6.786852 16 C 4.699930 6.425114 1.304746 8.895023 5.973127 17 C 6.010154 8.029964 2.306441 7.760319 7.326856 18 C 5.213591 7.345965 1.378587 6.862924 6.518435 19 C 8.199038 10.336127 6.487794 1.163004 9.044704 20 C 5.591781 7.832998 2.462974 5.393494 6.810682 21 C 6.498541 8.754637 3.731737 4.832255 7.672130 22 C 7.219096 9.469449 4.877317 3.509935 8.281690 23 C 7.145682 9.351464 5.090516 2.592317 8.113012 24 C 6.327785 8.490604 4.253076 3.511702 7.297820 25 C 5.499491 7.693434 2.872335 4.834397 6.606536 26 C 4.041549 4.384603 4.424831 11.342961 4.673428 27 C 4.420197 4.492888 5.182487 11.511328 4.801653 28 C 5.509729 5.077246 6.532739 12.825672 5.656418 29 C 6.201854 5.541291 7.207706 13.915906 6.332746 30 C 5.938957 5.449538 6.688401 13.787084 6.235651 31 C 4.927437 4.891546 5.362446 12.566897 5.455887 32 H 2.100753 2.150814 6.328631 9.582172 1.081825 33 H 3.232638 2.148712 6.150281 12.248450 3.146471 34 H 3.238960 5.017250 1.910226 8.160806 4.375812 35 H 5.085625 6.138219 3.321421 10.947757 6.146149 36 H 6.880162 8.921029 3.350249 7.715694 8.180869 37 H 6.866933 9.079643 4.071422 5.635848 8.066076 38 H 8.047650 10.278379 5.835406 3.491434 9.077781 39 H 6.590447 8.635944 4.893617 3.495092 7.438174 40 H 5.096628 7.182439 2.527212 5.648636 6.180806 41 H 4.207645 4.551731 4.925203 10.703704 4.599803 42 H 7.150898 6.269586 8.281232 14.917720 7.160580 43 H 6.735007 6.123135 7.449709 14.699763 7.005414 44 H 3.259071 3.960544 4.081526 10.963064 4.117698 45 H 2.515229 4.186067 2.751773 9.206573 3.745730 46 H 5.641158 6.963452 2.998473 9.653819 6.668854 47 H 6.637936 7.926252 3.478435 10.560672 7.745715 48 H 6.092261 6.951556 4.184663 11.339115 6.995931 11 12 13 14 15 11 C 0.000000 12 C 2.524664 0.000000 13 C 3.383631 1.554205 0.000000 14 C 4.796775 2.544471 1.565919 0.000000 15 C 5.893319 3.918683 2.562992 1.534433 0.000000 16 C 5.448421 2.967815 2.521573 1.504339 2.481799 17 C 7.210834 4.789131 4.817959 3.915819 4.672674 18 C 6.659665 4.378599 4.267221 3.671381 4.351439 19 C 10.338030 8.952336 8.922434 8.921954 9.274823 20 C 7.364639 5.354096 5.277904 4.934329 5.485788 21 C 8.350695 6.395315 6.522350 6.145925 6.775827 22 C 9.224594 7.473265 7.588408 7.344614 7.893419 23 C 9.223515 7.664200 7.623123 7.544821 7.944632 24 C 8.339494 6.821066 6.592396 6.601074 6.883866 25 C 7.368483 5.624613 5.337696 5.239071 5.572412 26 C 3.312676 2.517578 1.524850 2.537813 2.998518 27 C 3.730118 3.585578 2.534095 3.623300 3.665784 28 C 4.398248 4.727097 3.809353 4.771114 4.658513 29 C 4.710544 5.087042 4.353707 5.126287 5.097227 30 C 4.381075 4.398260 3.851319 4.424576 4.637889 31 C 3.686475 3.113108 2.564442 3.127477 3.617110 32 H 3.131203 4.458043 5.221541 6.631878 7.637959 33 H 1.081077 2.860520 3.585901 4.872676 5.914461 34 H 4.378889 2.656997 1.922573 2.476581 3.074224 35 H 4.915469 2.738571 2.169289 1.093551 2.155059 36 H 8.131946 5.749061 5.877989 4.952056 5.670809 37 H 8.595961 6.548897 6.814039 6.310962 7.051393 38 H 10.060616 8.333887 8.549848 8.275181 8.871713 39 H 8.587192 7.278296 6.934086 7.077789 7.227207 40 H 6.822627 5.139862 4.622611 4.616412 4.801745 41 H 4.012922 3.824929 2.724934 3.863109 3.818489 42 H 5.543573 6.135128 5.437575 6.177155 6.061199 43 H 5.030940 5.079377 4.700726 5.099601 5.350507 44 H 2.726041 1.091235 2.189320 2.817057 4.227874 45 H 3.302193 1.091332 2.177718 2.729206 4.175551 46 H 6.071119 4.223271 2.784295 2.169380 1.092401 47 H 6.846486 4.711984 3.514740 2.172295 1.093053 48 H 5.877940 4.241655 2.830687 2.174785 1.092733 16 17 18 19 20 16 C 0.000000 17 C 2.433431 0.000000 18 C 2.229902 1.371787 0.000000 19 C 7.741260 6.611159 5.699929 0.000000 20 C 3.597475 2.535735 1.469527 4.230493 0.000000 21 C 4.722199 3.029293 2.502690 3.717988 1.403001 22 C 5.978971 4.406704 3.774298 2.452423 2.424745 23 C 6.328224 5.206891 4.270624 1.429315 2.801179 24 C 5.545962 4.943661 3.764541 2.453012 2.424951 25 C 4.162463 3.763240 2.486847 3.719180 1.402377 26 C 3.864519 6.247825 5.754465 10.287553 6.760145 27 C 4.872445 7.237455 6.551148 10.521081 7.365960 28 C 6.127634 8.530948 7.904698 11.856453 8.746523 29 C 6.579011 8.992392 8.552859 12.907168 9.545547 30 C 5.874484 8.223128 7.965572 12.727325 9.093965 31 C 4.532695 6.861074 6.612684 11.486303 7.765115 32 H 6.755853 7.920650 7.024531 8.828943 7.104446 33 H 5.731012 7.630914 7.213060 11.258577 8.066267 34 H 2.429076 4.178325 3.160941 7.097369 3.771799 35 H 2.119573 4.264765 4.332701 9.802700 5.702176 36 H 3.492246 1.080546 2.215417 6.606594 2.939959 37 H 4.827575 2.742719 2.729183 4.583518 2.162956 38 H 6.866318 5.070442 4.648395 2.674396 3.408184 39 H 6.188499 5.882613 4.634144 2.675863 3.408370 40 H 3.785121 4.033834 2.687543 4.593419 2.152245 41 H 4.888649 7.132714 6.271074 9.756295 6.899418 42 H 7.643421 10.059279 9.629549 13.924920 10.616136 43 H 6.520354 8.785171 8.668497 13.621965 9.871533 44 H 3.386296 5.148629 5.007739 9.870161 6.122967 45 H 2.550350 3.922861 3.527874 8.115283 4.469467 46 H 2.767479 4.797388 4.194211 8.588881 5.094276 47 H 2.691778 4.482098 4.401429 9.449834 5.591582 48 H 3.436609 5.706788 5.407297 10.253034 6.533037 21 22 23 24 25 21 C 0.000000 22 C 1.385202 0.000000 23 C 2.411809 1.402680 0.000000 24 C 2.789893 2.427607 1.401693 0.000000 25 C 2.415335 2.789959 2.411869 1.386232 0.000000 26 C 8.031688 9.072480 9.027830 7.920344 6.710579 27 C 8.697006 9.604403 9.359905 8.138763 7.054690 28 C 10.080667 10.988222 10.719472 9.476627 8.417022 29 C 10.843061 11.850138 11.707857 10.519887 9.379130 30 C 10.325805 11.432716 11.453397 10.360183 9.130652 31 C 8.971367 10.102124 10.184133 9.143188 7.881970 32 H 7.872218 8.312691 8.040368 7.282075 6.783961 33 H 9.080745 10.039181 10.094288 9.192045 8.141029 34 H 5.102108 5.996597 5.843706 4.726832 3.533657 35 H 6.801956 8.072132 8.402629 7.546682 6.171926 36 H 2.933172 4.252967 5.274665 5.286500 4.289657 37 H 1.085116 2.133276 3.389977 3.874761 3.403727 38 H 2.147478 1.084672 2.158944 3.409901 3.874599 39 H 3.874664 3.410207 2.158189 1.084780 2.148450 40 H 3.397284 3.874152 3.395239 2.143077 1.084215 41 H 8.248406 9.041335 8.665485 7.392157 6.409113 42 H 11.920546 12.916586 12.745454 11.536958 10.418100 43 H 11.056841 12.215836 12.319566 11.272318 10.010259 44 H 7.085351 8.241113 8.553413 7.777836 6.544445 45 H 5.408255 6.508088 6.807810 6.090280 4.901386 46 H 6.450708 7.440074 7.321432 6.164904 4.932999 47 H 6.788770 7.947208 8.104654 7.140090 5.826443 48 H 7.837915 8.942615 8.945188 7.833246 6.549725 26 27 28 29 30 26 C 0.000000 27 C 1.395845 0.000000 28 C 2.410213 1.386745 0.000000 29 C 2.828967 2.430419 1.386462 0.000000 30 C 2.445788 2.787457 2.383274 1.391410 0.000000 31 C 1.396733 2.381104 2.724459 2.396611 1.385599 32 H 5.645887 5.638438 6.467484 7.233199 7.239882 33 H 3.150426 3.660038 4.072973 4.077784 3.615529 34 H 3.196218 3.612591 4.997888 5.880009 5.636184 35 H 2.765362 4.043565 5.001822 5.058758 4.105505 36 H 7.302605 8.313954 9.602332 10.033463 9.219834 37 H 8.334428 9.141052 10.511619 11.160184 10.518399 38 H 10.050187 10.627784 12.013688 12.845994 12.382342 39 H 8.143721 8.177219 9.460861 10.596647 10.578873 40 H 5.893079 6.120314 7.460077 8.471478 8.315231 41 H 2.147284 1.082769 2.148607 3.406026 3.870141 42 H 3.912928 3.406828 2.148688 1.084162 2.164852 43 H 3.413036 3.871384 3.381196 2.164779 1.084461 44 H 2.739101 3.987897 4.926823 4.983714 4.049887 45 H 3.462316 4.491506 5.717029 6.139688 5.433961 46 H 3.322258 3.652715 4.733510 5.438725 5.221757 47 H 4.008666 4.728127 5.640784 5.961942 5.407735 48 H 2.667296 3.193774 3.930081 4.237097 3.848145 31 32 33 34 35 31 C 0.000000 32 H 6.496057 0.000000 33 H 3.115664 4.162303 0.000000 34 H 4.435012 5.007891 4.955081 0.000000 35 H 2.833821 7.123775 4.788582 3.479412 0.000000 36 H 7.859875 8.724151 8.557883 5.220800 5.208470 37 H 9.140667 8.332366 9.261513 5.630551 6.813871 38 H 11.035805 9.065276 10.879310 7.020178 8.940071 39 H 9.439161 7.334201 9.463620 5.015663 8.085709 40 H 7.125987 6.427894 7.555006 2.749646 5.632357 41 H 3.369544 5.294188 4.213308 3.173029 4.523476 42 H 3.390664 8.017909 4.845171 6.934157 6.065857 43 H 2.136377 8.029904 4.127484 6.557199 4.577585 44 H 2.805458 5.154534 2.688256 3.640337 2.564851 45 H 4.105575 4.594412 3.792125 2.554017 3.018448 46 H 4.246913 7.413194 6.245229 2.653003 3.062874 47 H 4.429668 8.593189 6.837065 3.882750 2.515100 48 H 3.065616 7.891597 5.737737 3.749051 2.475823 36 37 38 39 40 36 H 0.000000 37 H 2.315782 0.000000 38 H 4.713859 2.457680 0.000000 39 H 6.300138 4.959498 4.305417 0.000000 40 H 4.761196 4.300541 4.958803 2.473025 0.000000 41 H 8.209772 8.803441 10.086660 7.328747 5.429422 42 H 11.096431 12.243467 13.917690 11.572298 9.490212 43 H 9.732921 11.166163 13.134093 11.543243 9.236622 44 H 6.042156 7.097958 9.048033 8.292299 6.104286 45 H 4.830482 5.510514 7.326310 6.662553 4.592425 46 H 5.807175 6.884221 8.465006 6.392914 4.054797 47 H 5.370734 6.972276 8.876085 7.560058 5.170153 48 H 6.702069 8.115476 9.931444 8.100183 5.713286 41 42 43 44 45 41 H 0.000000 42 H 4.291378 0.000000 43 H 4.954145 2.523123 0.000000 44 H 4.473165 5.983666 4.529215 0.000000 45 H 4.567792 7.198828 6.084439 1.772365 0.000000 46 H 3.493233 6.393655 6.056727 4.766916 4.405908 47 H 4.896867 6.875904 5.987367 4.913384 4.821312 48 H 3.558119 5.133836 4.544338 4.416745 4.736191 46 47 48 46 H 0.000000 47 H 1.775610 0.000000 48 H 1.774570 1.771187 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296290 0.0724848 0.0655913 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.4668884914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000892 0.000168 -0.000148 Rot= 1.000000 -0.000004 -0.000006 0.000023 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3242 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2205 1158. Error on total polarization charges = 0.00891 SCF Done: E(RAPF) = -1794.20610105 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000025787 -0.000016753 -0.000001439 2 9 -0.000027041 0.000054793 -0.000032216 3 9 0.000040636 -0.000015325 -0.000023034 4 8 0.000016865 0.000019661 0.000052847 5 7 -0.000003248 0.000031110 0.000009971 6 7 0.000024084 0.000025813 0.000010708 7 7 0.000044708 0.000037728 0.000025177 8 7 -0.000171786 -0.000152018 0.000078026 9 7 0.000028281 0.000020230 0.000008623 10 6 0.000009356 -0.000008718 -0.000019335 11 6 -0.000016814 0.000008257 -0.000023316 12 6 -0.000020684 0.000011127 0.000030145 13 6 0.000010863 0.000023503 -0.000066567 14 6 -0.000032698 -0.000048573 0.000084359 15 6 -0.000023841 -0.000006016 -0.000001013 16 6 0.000019053 -0.000033797 0.000010472 17 6 -0.000021059 0.000019629 0.000019270 18 6 -0.000006778 -0.000002657 -0.000032214 19 6 -0.000040821 -0.000054506 -0.000007118 20 6 -0.000005677 -0.000000377 0.000001068 21 6 -0.000001377 -0.000006535 -0.000004211 22 6 0.000011058 -0.000004286 0.000009103 23 6 0.000011860 0.000024696 -0.000002585 24 6 0.000006820 -0.000002369 0.000007612 25 6 -0.000003470 -0.000006105 -0.000008803 26 6 -0.000019992 0.000039979 -0.000026760 27 6 -0.000002847 -0.000001306 0.000003366 28 6 -0.000035548 0.000014551 0.000023819 29 6 -0.000002284 0.000002113 -0.000003871 30 6 0.000000294 0.000004809 0.000006786 31 6 0.000030207 -0.000078976 -0.000012701 32 1 -0.000000156 0.000000455 -0.000000802 33 1 0.000012928 0.000025138 0.000010659 34 1 0.000202293 0.000066547 -0.000100702 35 1 0.000002416 -0.000037790 0.000005241 36 1 -0.000001513 0.000008389 0.000000666 37 1 0.000001705 -0.000007944 0.000003217 38 1 0.000000173 -0.000001140 -0.000002115 39 1 -0.000002545 0.000000714 -0.000000365 40 1 -0.000008553 0.000000238 0.000012288 41 1 0.000000579 0.000003209 -0.000011659 42 1 0.000001945 0.000001653 -0.000000658 43 1 0.000001057 0.000000735 0.000004765 44 1 0.000013250 0.000026786 -0.000008807 45 1 0.000013024 0.000031855 -0.000026133 46 1 -0.000021535 -0.000015014 -0.000017918 47 1 -0.000006940 0.000003919 0.000006736 48 1 -0.000000465 -0.000007429 0.000009416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202293 RMS 0.000035537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520606 RMS 0.000079290 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.39D-07 DEPred=-7.25D-07 R= 8.82D-01 Trust test= 8.82D-01 RLast= 3.79D-03 DXMaxT set to 6.87D-02 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00310 0.00405 0.00724 0.00891 Eigenvalues --- 0.00918 0.01166 0.01268 0.01540 0.01593 Eigenvalues --- 0.01791 0.01813 0.02041 0.02059 0.02067 Eigenvalues --- 0.02128 0.02137 0.02142 0.02170 0.02173 Eigenvalues --- 0.02174 0.02200 0.02204 0.02210 0.02219 Eigenvalues --- 0.02228 0.02236 0.02244 0.02255 0.02260 Eigenvalues --- 0.02278 0.02353 0.02471 0.02496 0.02945 Eigenvalues --- 0.03019 0.04146 0.04478 0.04985 0.05333 Eigenvalues --- 0.05531 0.05594 0.05682 0.05813 0.06004 Eigenvalues --- 0.06905 0.07525 0.08379 0.09601 0.12711 Eigenvalues --- 0.14760 0.15694 0.15889 0.15991 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16046 0.16264 0.17303 Eigenvalues --- 0.18738 0.19442 0.20475 0.21941 0.22033 Eigenvalues --- 0.22343 0.22841 0.23135 0.23338 0.23597 Eigenvalues --- 0.23875 0.23955 0.24592 0.24955 0.24990 Eigenvalues --- 0.25000 0.25010 0.25075 0.25347 0.25773 Eigenvalues --- 0.26784 0.27379 0.28968 0.29178 0.30066 Eigenvalues --- 0.30387 0.31803 0.33266 0.34365 0.34439 Eigenvalues --- 0.34517 0.34586 0.34611 0.34781 0.35321 Eigenvalues --- 0.35413 0.35423 0.35449 0.35482 0.35491 Eigenvalues --- 0.35651 0.35767 0.35837 0.35889 0.35995 Eigenvalues --- 0.38042 0.38743 0.40867 0.41611 0.42336 Eigenvalues --- 0.42850 0.43108 0.45365 0.45531 0.45998 Eigenvalues --- 0.46620 0.46762 0.46880 0.47356 0.47612 Eigenvalues --- 0.47644 0.47989 0.48746 0.50366 0.52047 Eigenvalues --- 0.52912 0.53800 0.54126 0.56372 0.59156 Eigenvalues --- 0.63011 0.63518 1.25765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.25362792D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.75731 0.77248 -0.31327 -1.05089 -1.13894 RFO-DIIS coefs: -0.14333 0.28800 0.04533 -0.08464 -0.13206 Iteration 1 RMS(Cart)= 0.01634907 RMS(Int)= 0.00002717 Iteration 2 RMS(Cart)= 0.00006624 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 3.28403 0.00005 -0.00076 0.00045 -0.00032 3.28371 R2 3.24109 -0.00003 0.00008 -0.00019 -0.00012 3.24097 R3 2.56061 0.00002 0.00028 -0.00016 0.00012 2.56073 R4 2.53943 0.00005 -0.00064 0.00071 0.00008 2.53951 R5 2.65140 0.00012 -0.00091 0.00125 0.00035 2.65175 R6 1.84751 -0.00015 0.00066 -0.00080 -0.00013 1.84738 R7 2.55173 0.00003 -0.00027 0.00028 0.00001 2.55174 R8 2.54388 0.00007 0.00032 -0.00024 0.00008 2.54396 R9 2.73129 0.00012 -0.00050 0.00063 0.00013 2.73142 R10 2.49768 0.00001 0.00012 -0.00004 0.00008 2.49776 R11 2.56659 -0.00001 0.00003 -0.00014 -0.00011 2.56648 R12 2.49743 0.00005 -0.00028 0.00044 0.00016 2.49759 R13 2.46561 -0.00001 0.00059 -0.00052 0.00007 2.46568 R14 2.60515 0.00002 0.00001 -0.00023 -0.00022 2.60493 R15 2.19776 0.00002 -0.00000 -0.00003 -0.00003 2.19773 R16 2.04435 -0.00000 0.00002 0.00001 0.00003 2.04438 R17 2.04294 -0.00001 -0.00002 0.00007 0.00005 2.04298 R18 2.93702 0.00015 0.00054 -0.00026 0.00028 2.93731 R19 2.06213 0.00001 -0.00014 0.00019 0.00006 2.06219 R20 2.06232 -0.00004 -0.00012 0.00026 0.00014 2.06246 R21 2.95916 0.00044 0.00103 -0.00021 0.00082 2.95998 R22 2.88155 0.00008 0.00039 0.00026 0.00065 2.88220 R23 2.89966 0.00002 -0.00006 0.00019 0.00013 2.89979 R24 2.84279 0.00017 0.00073 -0.00092 -0.00018 2.84261 R25 2.06651 -0.00003 -0.00022 0.00025 0.00003 2.06654 R26 2.06434 -0.00001 0.00002 -0.00002 0.00000 2.06434 R27 2.06557 0.00000 -0.00020 0.00026 0.00006 2.06563 R28 2.06497 -0.00001 0.00017 -0.00029 -0.00012 2.06484 R29 2.59230 -0.00001 -0.00009 0.00025 0.00015 2.59246 R30 2.04194 -0.00000 0.00004 -0.00006 -0.00002 2.04192 R31 2.77700 0.00003 -0.00001 0.00001 0.00000 2.77700 R32 2.70101 0.00001 -0.00026 0.00040 0.00014 2.70115 R33 2.65129 0.00001 0.00031 -0.00040 -0.00008 2.65120 R34 2.65011 -0.00000 0.00040 -0.00064 -0.00024 2.64986 R35 2.61765 0.00002 -0.00036 0.00045 0.00009 2.61774 R36 2.05057 -0.00000 -0.00002 0.00003 0.00000 2.05058 R37 2.65068 -0.00000 0.00047 -0.00061 -0.00014 2.65054 R38 2.04973 -0.00000 0.00009 -0.00010 -0.00002 2.04972 R39 2.64882 -0.00001 0.00015 -0.00026 -0.00012 2.64870 R40 2.61960 0.00001 -0.00025 0.00036 0.00011 2.61971 R41 2.04994 -0.00000 0.00015 -0.00018 -0.00004 2.04990 R42 2.04887 -0.00001 -0.00001 -0.00002 -0.00003 2.04884 R43 2.63776 0.00002 -0.00009 0.00011 0.00003 2.63779 R44 2.63944 0.00002 0.00011 0.00001 0.00012 2.63957 R45 2.62057 -0.00001 0.00030 -0.00031 -0.00001 2.62056 R46 2.04614 -0.00001 0.00006 -0.00013 -0.00006 2.04607 R47 2.62003 -0.00002 0.00016 -0.00031 -0.00015 2.61989 R48 2.62938 -0.00001 -0.00005 0.00008 0.00004 2.62942 R49 2.04877 0.00000 0.00006 -0.00007 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Maximum Force 0.000521 0.000002 NO RMS Force 0.000079 0.000001 NO Maximum Displacement 0.080197 0.000006 NO RMS Displacement 0.016363 0.000004 NO Predicted change in Energy=-6.225296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965936 7.972070 6.693570 2 9 0 -2.000715 10.815830 2.793340 3 9 0 2.381302 9.359592 -0.050416 4 8 0 1.086552 8.430350 4.471026 5 7 0 1.113435 11.209179 5.092148 6 7 0 2.116981 10.940465 5.954740 7 7 0 2.696053 12.632921 4.569114 8 7 0 -0.487338 7.380627 6.492607 9 7 0 3.763832 4.204224 11.979494 10 6 0 3.039129 11.818639 5.600488 11 6 0 1.476676 12.216001 4.275672 12 6 0 -0.108937 10.438044 5.110948 13 6 0 -0.052622 9.195724 4.178482 14 6 0 -1.350058 8.340992 4.377362 15 6 0 -1.364758 7.114808 3.454893 16 6 0 -1.472877 7.893120 5.808121 17 6 0 -2.184206 7.273978 8.051122 18 6 0 -0.863532 7.029749 7.771492 19 6 0 2.978879 4.684790 11.268546 20 6 0 0.124017 6.435202 8.682957 21 6 0 -0.109770 6.368683 10.064697 22 6 0 0.820071 5.793619 10.915352 23 6 0 2.015320 5.276723 10.394294 24 6 0 2.264390 5.345411 9.016680 25 6 0 1.324924 5.919834 8.174513 26 6 0 0.067197 9.648135 2.726867 27 6 0 1.183178 9.291386 1.968095 28 6 0 1.294825 9.719510 0.653827 29 6 0 0.328115 10.503094 0.042655 30 6 0 -0.789765 10.866735 0.787091 31 6 0 -0.899119 10.438490 2.100276 32 1 0 3.991247 11.876748 6.110858 33 1 0 0.830075 12.609743 3.503887 34 1 0 0.914653 7.992551 5.328036 35 1 0 -2.209642 8.974491 4.141398 36 1 0 -2.735306 7.063895 8.956503 37 1 0 -1.018912 6.785740 10.485418 38 1 0 0.631898 5.749478 11.982655 39 1 0 3.189152 4.946361 8.613838 40 1 0 1.513446 5.966423 7.107845 41 1 0 1.958274 8.680525 2.413507 42 1 0 0.449568 10.818968 -0.987326 43 1 0 -1.578294 11.477770 0.361750 44 1 0 -0.939138 11.088359 4.830380 45 1 0 -0.253881 10.114220 6.143083 46 1 0 -0.481659 6.497075 3.633457 47 1 0 -2.257108 6.510737 3.638308 48 1 0 -1.368977 7.422002 2.406305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922440 0.000000 3 F 8.717770 5.423067 0.000000 4 O 4.644608 4.246924 4.794091 0.000000 5 N 5.448366 3.890652 5.610207 2.847527 0.000000 6 N 5.932393 5.192822 6.215378 3.092551 1.350325 7 N 7.635115 5.339928 5.670433 4.501303 2.192097 8 N 2.556098 5.270247 7.413269 2.768725 4.379677 9 N 9.350264 12.701526 13.160849 9.022476 10.174947 10 C 7.214688 5.855403 6.197772 4.070473 2.082823 11 C 6.602574 4.031134 5.262363 3.810711 1.346205 12 C 4.092452 3.015436 5.831297 2.422712 1.445405 13 C 4.038613 2.887634 4.882051 1.403245 2.499695 14 C 2.848154 3.009536 5.879271 2.440047 3.847885 15 C 3.713179 3.813090 5.599929 2.961772 5.058252 16 C 1.737664 4.231992 7.164335 2.937195 4.265897 17 C 1.715045 6.342133 9.530403 4.985192 5.925856 18 C 2.543617 6.356854 8.782901 4.081370 5.343680 19 C 8.190082 11.585125 12.260905 7.988517 9.175807 20 C 3.983395 7.641465 9.482574 4.758934 6.055057 21 C 4.700323 8.730717 10.838196 6.080363 7.046480 22 C 6.074779 9.957234 11.636223 6.967977 7.957642 23 C 6.765587 10.226668 11.220327 6.774443 8.007508 24 C 6.297022 9.319151 9.916630 5.618463 7.149156 25 C 4.981601 7.999230 8.977602 4.480550 6.125592 26 C 5.267240 2.375750 3.626520 2.358850 3.020931 27 C 6.425407 3.625208 2.348306 2.648657 3.666401 28 C 7.595138 4.079217 1.343850 4.034392 4.685158 29 C 7.841653 3.617667 2.351986 4.947925 5.158746 30 C 6.928297 2.343934 3.609511 4.798741 4.719423 31 C 5.608326 1.355078 4.068250 3.687272 3.687225 32 H 7.999278 6.930735 6.847576 4.796245 3.124935 33 H 6.789093 3.425839 5.059927 4.297495 2.136456 34 H 4.113888 4.784868 5.740000 0.977590 3.231386 35 H 2.844365 2.291601 6.228673 3.357028 4.115895 36 H 2.449252 7.252670 10.610113 6.049240 6.850506 37 H 4.424522 8.739201 11.366177 6.581082 7.293908 38 H 6.771909 10.818600 12.684170 7.988640 8.804506 39 H 7.122320 9.760306 9.756974 5.807064 7.478890 40 H 4.925353 7.381126 7.969158 3.634004 5.631122 41 H 6.562674 4.514132 2.590560 2.248526 3.779280 42 H 8.875058 4.505256 2.595993 5.992066 6.128049 43 H 7.369358 2.555237 4.509430 5.768390 5.449239 44 H 4.158202 2.313170 6.151108 3.361185 2.072721 45 H 3.499584 3.842455 6.772967 2.725427 2.042780 46 H 4.208507 4.654564 5.473707 2.626472 5.184209 47 H 3.460138 4.394717 6.575524 3.944413 5.962346 48 H 4.607981 3.473753 4.884089 3.362953 5.264867 6 7 8 9 10 6 N 0.000000 7 N 2.262674 0.000000 8 N 4.443448 6.435868 0.000000 9 N 9.186225 11.273723 7.633342 0.000000 10 C 1.321756 1.358120 5.738275 9.959730 0.000000 11 C 2.203690 1.321670 5.670361 11.347622 2.086695 12 C 2.432925 3.602644 3.376384 10.051656 3.472177 13 C 3.302482 4.418386 2.973000 10.016795 4.296592 14 C 4.611480 5.901563 2.478073 10.052718 5.731931 15 C 5.745206 6.941271 3.173048 10.365460 6.791452 16 C 4.711145 6.432794 1.304782 8.894769 5.984230 17 C 6.028114 8.041119 2.306448 7.761099 7.344575 18 C 5.241922 7.370306 1.378471 6.863190 6.548090 19 C 8.253053 10.398807 6.487819 1.162988 9.111658 20 C 5.631383 7.870883 2.462766 5.393762 6.854260 21 C 6.538453 8.792881 3.731811 4.832817 7.716653 22 C 7.264962 9.516833 4.877354 3.510599 8.335038 23 C 7.197079 9.407963 5.090469 2.592375 8.174681 24 C 6.379799 8.548391 4.252653 3.511253 7.360249 25 C 5.546304 7.742380 2.871763 4.834198 6.660331 26 C 4.036198 4.383345 4.430564 11.353959 4.669172 27 C 4.414157 4.496660 5.187758 11.522461 4.798525 28 C 5.501485 5.077487 6.537418 12.836865 5.649636 29 C 6.192259 5.534630 7.212256 13.927241 6.322165 30 C 5.929520 5.438202 6.693080 13.798340 6.223773 31 C 4.919932 4.882207 5.367743 12.578082 5.446659 32 H 2.100921 2.150884 6.357559 9.662310 1.081842 33 H 3.232537 2.148749 6.165361 12.292095 3.146666 34 H 3.244772 5.028159 1.922565 8.167689 4.384812 35 H 5.086544 6.134565 3.321885 10.948680 6.145544 36 H 6.898048 8.931008 3.350293 7.717188 8.198447 37 H 6.900914 9.110058 4.071732 5.636589 8.103105 38 H 8.092441 10.324880 5.835578 3.492396 9.130254 39 H 6.644519 8.699779 4.893041 3.494090 7.505397 40 H 5.141498 7.230900 2.526188 5.648234 6.232837 41 H 4.203908 4.562060 4.930498 10.714730 4.601397 42 H 7.140540 6.261881 8.285493 14.929086 7.148739 43 H 6.724975 6.107891 7.454138 14.711042 6.991507 44 H 3.259742 3.958351 4.088324 10.982671 4.117400 45 H 2.517765 4.186090 2.765718 9.226796 3.747448 46 H 5.646680 6.972942 2.992564 9.640420 6.677140 47 H 6.642365 7.929777 3.469268 10.542633 7.750749 48 H 6.092854 6.953840 4.180534 11.328979 6.997472 11 12 13 14 15 11 C 0.000000 12 C 2.524477 0.000000 13 C 3.386779 1.554356 0.000000 14 C 4.797548 2.544830 1.566354 0.000000 15 C 5.896575 3.919630 2.564272 1.534500 0.000000 16 C 5.453033 2.970357 2.523812 1.504242 2.480956 17 C 7.216625 4.791939 4.820176 3.915460 4.671419 18 C 6.677914 4.389121 4.273025 3.670991 4.346434 19 C 10.386339 8.974996 8.933506 8.921655 9.264197 20 C 7.394017 5.369941 5.286017 4.933871 5.478227 21 C 8.379782 6.410876 6.530157 6.146063 6.769137 22 C 9.260857 7.491652 7.597455 7.344650 7.885269 23 C 9.267214 7.685405 7.633562 7.544467 7.934656 24 C 8.384668 6.842685 6.603152 6.600077 6.872770 25 C 7.407140 5.644078 5.347650 5.237928 5.562119 26 C 3.313513 2.517701 1.525194 2.537985 2.999709 27 C 3.736901 3.586351 2.534199 3.622859 3.666066 28 C 4.402646 4.727871 3.809614 4.770790 4.658736 29 C 4.708681 5.087518 4.354221 5.126464 5.098005 30 C 4.373497 4.398073 3.851908 4.425309 4.639476 31 C 3.679170 3.112641 2.565145 3.128573 3.619208 32 H 3.131464 4.458833 5.222532 6.635972 7.643102 33 H 1.081100 2.860186 3.590230 4.872184 5.917262 34 H 4.388721 2.659944 1.924765 2.480748 3.078118 35 H 4.910637 2.737695 2.168653 1.093565 2.154887 36 H 8.136042 5.750738 5.879708 4.951607 5.669983 37 H 8.618390 6.561426 6.820497 6.311641 7.046714 38 H 10.095899 8.351758 8.558639 8.275541 8.864169 39 H 8.637125 7.301110 6.945399 7.076417 7.214913 40 H 6.861471 5.158984 4.632723 4.614517 4.790293 41 H 4.024821 3.826019 2.724751 3.862263 3.818179 42 H 5.541282 6.135632 5.438078 6.177290 6.061839 43 H 5.019623 5.078870 4.701367 5.100648 5.352435 44 H 2.723130 1.091266 2.189280 2.814624 4.226372 45 H 3.301444 1.091409 2.178025 2.731979 4.178143 46 H 6.078950 4.225297 2.786365 2.169687 1.092403 47 H 6.848170 4.712436 3.515780 2.172274 1.093084 48 H 5.880026 4.242559 2.831871 2.174848 1.092667 16 17 18 19 20 16 C 0.000000 17 C 2.433183 0.000000 18 C 2.229694 1.371868 0.000000 19 C 7.741301 6.611593 5.700206 0.000000 20 C 3.597260 2.535874 1.469527 4.230774 0.000000 21 C 4.722331 3.029411 2.502790 3.718131 1.402956 22 C 5.979073 4.406922 3.774440 2.452489 2.424810 23 C 6.328193 5.207255 4.270829 1.429387 2.801388 24 C 5.545524 4.943853 3.764490 2.453123 2.424915 25 C 4.161894 3.763367 2.486700 3.719400 1.402247 26 C 3.866010 6.249250 5.759378 10.299173 6.767657 27 C 4.873969 7.239643 6.556175 10.532979 7.373533 28 C 6.128835 8.532541 7.909138 11.868306 8.753536 29 C 6.579980 8.993024 8.556813 12.918972 9.552184 30 C 5.875353 8.223048 7.969301 12.738918 9.100450 31 C 4.533898 6.861352 6.616908 11.497874 7.772054 32 H 6.768869 7.942691 7.058327 8.907912 7.154130 33 H 5.732330 7.631096 7.226139 11.300981 8.089885 34 H 2.437349 4.187419 3.171657 7.105770 3.782319 35 H 2.118998 4.263606 4.332622 9.804006 5.702606 36 H 3.491940 1.080537 2.215617 6.607390 2.940377 37 H 4.827989 2.742642 2.729301 4.583625 2.162876 38 H 6.866597 5.070651 4.648581 2.674291 3.408250 39 H 6.187887 5.882808 4.634037 2.675838 3.408295 40 H 3.784120 4.033869 2.687212 4.593638 2.152032 41 H 4.890420 7.135911 6.276595 9.768278 6.907386 42 H 7.644245 10.059685 9.633239 13.936713 10.622513 43 H 6.521027 8.784386 8.671796 13.633437 9.877644 44 H 3.383845 5.145180 5.012800 9.889718 6.133883 45 H 2.555667 3.928581 3.540812 8.136327 4.486529 46 H 2.767783 4.797709 4.189618 8.576379 5.086072 47 H 2.689627 4.478926 4.392566 9.432401 5.578885 48 H 3.435855 5.705301 5.403199 10.243802 6.526803 21 22 23 24 25 21 C 0.000000 22 C 1.385249 0.000000 23 C 2.411849 1.402606 0.000000 24 C 2.789635 2.427324 1.401632 0.000000 25 C 2.415079 2.789804 2.411983 1.386291 0.000000 26 C 8.039270 9.081596 9.038465 7.931131 6.720041 27 C 8.704532 9.613513 9.370742 8.149987 7.064495 28 C 10.087884 10.997131 10.730059 9.487366 8.426100 29 C 10.850181 11.859035 11.718278 10.530146 9.387599 30 C 10.332901 11.441580 11.463642 10.370103 9.138805 31 C 8.978776 10.111182 10.194534 9.153354 7.890563 32 H 7.924011 8.375200 8.112486 7.354196 6.844909 33 H 9.103755 10.069233 10.131915 9.231396 8.174014 34 H 5.111003 6.005194 5.852705 4.736585 3.544984 35 H 6.803321 8.073634 8.403720 7.546891 6.171719 36 H 2.933404 4.253399 5.275384 5.287133 4.290205 37 H 1.085119 2.133309 3.389985 3.874508 3.403475 38 H 2.147568 1.084663 2.158761 3.409591 3.874436 39 H 3.874387 3.409891 2.158018 1.084761 2.148488 40 H 3.397001 3.873982 3.395336 2.143181 1.084201 41 H 8.256036 9.050476 8.676525 7.403958 6.419638 42 H 11.927494 12.925369 12.755757 11.547015 10.426268 43 H 11.063748 12.224575 12.329598 11.281838 10.017914 44 H 7.096567 8.255662 8.570943 7.795457 6.559181 45 H 5.424839 6.526524 6.828136 6.110711 4.920591 46 H 6.443263 7.430703 7.309793 6.151927 4.921193 47 H 6.777147 7.933389 8.088250 7.122417 5.810102 48 H 7.832372 8.935739 8.936646 7.823723 6.541088 26 27 28 29 30 26 C 0.000000 27 C 1.395858 0.000000 28 C 2.410324 1.386743 0.000000 29 C 2.829139 2.430368 1.386385 0.000000 30 C 2.445834 2.787293 2.383149 1.391429 0.000000 31 C 1.396798 2.381025 2.724433 2.396681 1.385571 32 H 5.640592 5.633101 6.457828 7.220010 7.226389 33 H 3.155450 3.673531 4.085618 4.082898 3.611501 34 H 3.197690 3.612240 4.997514 5.880655 5.637921 35 H 2.763817 4.041645 4.999949 5.057324 4.104633 36 H 7.303470 8.315893 9.603576 10.033410 9.218786 37 H 8.340746 9.147254 10.517631 11.166221 10.524475 38 H 10.059226 10.636750 12.022603 12.855067 12.391453 39 H 8.155348 8.189571 9.472761 10.607921 10.589645 40 H 5.902508 6.130374 7.469123 8.479581 8.322846 41 H 2.147239 1.082735 2.148517 3.405893 3.869943 42 H 3.913092 3.406789 2.148640 1.084154 2.164898 43 H 3.413061 3.871221 3.381065 2.164765 1.084461 44 H 2.740752 3.990741 4.930307 4.987061 4.052113 45 H 3.462781 4.491405 5.717185 6.140452 5.435080 46 H 3.324503 3.654215 4.734783 5.440384 5.224046 47 H 4.009537 4.728340 5.640885 5.962467 5.408998 48 H 2.668524 3.193763 3.930085 4.237935 3.850134 31 32 33 34 35 31 C 0.000000 32 H 6.486064 0.000000 33 H 3.110397 4.162522 0.000000 34 H 4.437434 5.016495 4.965192 0.000000 35 H 2.833186 7.124106 4.781354 3.483322 0.000000 36 H 7.859219 8.746871 8.555664 5.229759 5.206913 37 H 9.146997 8.375968 9.277906 5.638587 6.815795 38 H 11.045012 9.127249 10.908347 7.028179 8.942057 39 H 9.450076 7.412053 9.508116 5.024850 8.085513 40 H 7.134115 6.485786 7.588755 2.762511 5.631133 41 H 3.369458 5.293319 4.230899 3.171267 4.521453 42 H 3.390723 8.002913 4.850016 6.934604 6.064429 43 H 2.136318 8.014438 4.117599 6.559385 4.577198 44 H 2.806671 5.154597 2.684084 3.642558 2.560725 45 H 4.106795 4.596591 3.790508 2.555631 3.021709 46 H 4.249667 7.421946 6.253170 2.656639 3.062927 47 H 4.431357 8.599391 6.837152 3.887290 2.515043 48 H 3.068163 7.893065 5.740485 3.751933 2.475376 36 37 38 39 40 36 H 0.000000 37 H 2.315375 0.000000 38 H 4.714165 2.457790 0.000000 39 H 6.300839 4.959226 4.305052 0.000000 40 H 4.761709 4.300246 4.958625 2.473162 0.000000 41 H 8.213037 8.809631 10.095490 7.341877 5.440684 42 H 11.096113 12.249377 13.926716 11.583402 9.497938 43 H 9.730917 11.172140 13.143201 11.553562 9.243571 44 H 6.037170 7.106219 9.062386 8.311526 6.118516 45 H 4.835006 5.524485 7.344126 6.683253 4.610686 46 H 5.808186 6.879051 8.456242 6.378382 4.041461 47 H 5.368226 6.963597 8.863070 7.540883 5.152771 48 H 6.700760 8.111685 9.925085 8.089425 5.703643 41 42 43 44 45 41 H 0.000000 42 H 4.291246 0.000000 43 H 4.953947 2.523142 0.000000 44 H 4.475928 5.987218 4.530874 0.000000 45 H 4.567148 7.199600 6.085815 1.772487 0.000000 46 H 3.494138 6.395122 6.059208 4.766739 4.408383 47 H 4.896689 6.876296 5.988993 4.910469 4.824097 48 H 3.557320 5.134513 4.546788 4.416229 4.738669 46 47 48 46 H 0.000000 47 H 1.775509 0.000000 48 H 1.774464 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296724 0.0721849 0.0654875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.0029294172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.015591 0.004161 -0.004091 Rot= 1.000000 -0.000114 -0.000122 0.000401 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40737675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3148 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 460. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2822 2702. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610357 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000051090 0.000146453 0.000096844 2 9 -0.000000870 -0.000010589 -0.000010789 3 9 0.000016865 -0.000007707 0.000004712 4 8 -0.000078566 -0.000178981 0.000233266 5 7 0.000152826 0.000136163 0.000052723 6 7 0.000033715 -0.000173252 0.000115735 7 7 -0.000014999 0.000070994 -0.000112408 8 7 -0.000001523 0.000037877 -0.000105072 9 7 -0.000037386 -0.000092963 0.000059277 10 6 -0.000241632 -0.000036800 -0.000047382 11 6 0.000118175 0.000042985 -0.000023538 12 6 -0.000032425 -0.000060687 0.000019620 13 6 -0.000058783 0.000017337 0.000131888 14 6 -0.000099555 0.000059246 0.000006117 15 6 0.000071740 0.000061943 -0.000019677 16 6 0.000363340 -0.000155436 -0.000074611 17 6 -0.000062084 -0.000156663 0.000004693 18 6 -0.000034542 0.000149033 0.000021770 19 6 0.000077587 0.000173466 -0.000134664 20 6 -0.000073559 0.000029968 0.000052303 21 6 -0.000004396 -0.000001084 0.000076089 22 6 -0.000067736 0.000017188 0.000028859 23 6 -0.000044131 -0.000068212 0.000046240 24 6 0.000033011 -0.000019687 -0.000063149 25 6 0.000118138 -0.000045920 -0.000018345 26 6 0.000040033 -0.000029369 0.000069992 27 6 -0.000021125 -0.000015068 -0.000004691 28 6 0.000020996 -0.000030692 0.000015339 29 6 -0.000051423 0.000047588 0.000008512 30 6 0.000029658 -0.000002042 -0.000042880 31 6 -0.000014193 -0.000102729 0.000046153 32 1 -0.000021497 -0.000006352 -0.000004720 33 1 0.000026806 0.000029910 0.000027960 34 1 -0.000108936 0.000231837 -0.000382608 35 1 -0.000008609 -0.000033805 -0.000038670 36 1 0.000007317 -0.000011591 0.000017614 37 1 0.000008396 -0.000009659 0.000009504 38 1 -0.000026287 0.000007966 0.000003769 39 1 0.000006041 -0.000006578 -0.000021536 40 1 0.000000635 0.000010870 -0.000002256 41 1 0.000019099 -0.000007245 -0.000008719 42 1 -0.000002010 0.000002326 -0.000004659 43 1 -0.000001024 -0.000000836 0.000010453 44 1 -0.000000980 -0.000017232 0.000024207 45 1 0.000008005 -0.000022079 -0.000042461 46 1 -0.000006932 -0.000003885 0.000013287 47 1 0.000010263 0.000027729 0.000007046 48 1 0.000003644 0.000006264 -0.000041137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382608 RMS 0.000081802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420027 RMS 0.000061698 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.52D-06 DEPred=-6.23D-06 R= 4.04D-01 Trust test= 4.04D-01 RLast= 3.18D-02 DXMaxT set to 6.87D-02 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00246 0.00299 0.00319 0.00729 0.00891 Eigenvalues --- 0.00931 0.01165 0.01278 0.01557 0.01624 Eigenvalues --- 0.01789 0.01827 0.02042 0.02056 0.02067 Eigenvalues --- 0.02129 0.02138 0.02142 0.02173 0.02174 Eigenvalues --- 0.02185 0.02198 0.02204 0.02210 0.02226 Eigenvalues --- 0.02229 0.02236 0.02245 0.02255 0.02260 Eigenvalues --- 0.02331 0.02410 0.02476 0.02508 0.02996 Eigenvalues --- 0.03215 0.04475 0.04528 0.04996 0.05364 Eigenvalues --- 0.05521 0.05603 0.05719 0.05808 0.06004 Eigenvalues --- 0.06899 0.08007 0.08382 0.09605 0.12713 Eigenvalues --- 0.15253 0.15695 0.15913 0.15990 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16019 0.16123 0.16735 0.18152 Eigenvalues --- 0.18942 0.19520 0.20594 0.21926 0.22041 Eigenvalues --- 0.22351 0.22833 0.23236 0.23311 0.23626 Eigenvalues --- 0.23899 0.24320 0.24586 0.24950 0.24988 Eigenvalues --- 0.25006 0.25041 0.25144 0.25398 0.25848 Eigenvalues --- 0.27094 0.27473 0.29071 0.29853 0.30113 Eigenvalues --- 0.31029 0.32508 0.33368 0.34362 0.34440 Eigenvalues --- 0.34525 0.34587 0.34635 0.34795 0.35321 Eigenvalues --- 0.35414 0.35422 0.35449 0.35482 0.35492 Eigenvalues --- 0.35667 0.35789 0.35841 0.35943 0.36052 Eigenvalues --- 0.38412 0.38771 0.40872 0.41607 0.42334 Eigenvalues --- 0.42837 0.43117 0.45329 0.45578 0.45954 Eigenvalues --- 0.46639 0.46743 0.46873 0.47346 0.47607 Eigenvalues --- 0.47811 0.47988 0.48764 0.50449 0.52043 Eigenvalues --- 0.52809 0.54053 0.54942 0.57703 0.59228 Eigenvalues --- 0.63249 0.63725 1.25801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.84524729D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71021 1.33362 -0.96657 -0.34127 0.05332 RFO-DIIS coefs: 0.41696 -0.09462 -0.06865 -0.02530 -0.01770 Iteration 1 RMS(Cart)= 0.00367798 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28371 0.00013 -0.00002 0.00033 0.00032 3.28403 R2 3.24097 0.00000 0.00002 0.00001 0.00003 3.24099 R3 2.56073 -0.00001 0.00002 -0.00002 0.00000 2.56073 R4 2.53951 0.00001 -0.00008 0.00006 -0.00002 2.53949 R5 2.65175 -0.00021 0.00011 -0.00041 -0.00030 2.65145 R6 1.84738 -0.00042 0.00009 -0.00055 -0.00046 1.84692 R7 2.55174 -0.00005 -0.00011 0.00012 0.00002 2.55176 R8 2.54396 0.00009 0.00010 -0.00003 0.00007 2.54403 R9 2.73142 0.00008 -0.00005 0.00010 0.00005 2.73147 R10 2.49776 -0.00005 -0.00001 -0.00003 -0.00005 2.49771 R11 2.56648 0.00005 0.00001 0.00002 0.00003 2.56650 R12 2.49759 -0.00014 -0.00016 0.00006 -0.00010 2.49750 R13 2.46568 -0.00008 -0.00003 -0.00008 -0.00011 2.46557 R14 2.60493 0.00009 -0.00008 0.00021 0.00013 2.60506 R15 2.19773 0.00005 -0.00000 0.00001 0.00001 2.19774 R16 2.04438 -0.00002 -0.00004 0.00002 -0.00002 2.04436 R17 2.04298 -0.00002 -0.00001 -0.00002 -0.00002 2.04296 R18 2.93731 -0.00003 0.00002 -0.00010 -0.00008 2.93722 R19 2.06219 -0.00002 -0.00001 0.00002 0.00001 2.06221 R20 2.06246 -0.00003 0.00002 -0.00007 -0.00005 2.06241 R21 2.95998 -0.00023 -0.00008 -0.00031 -0.00039 2.95959 R22 2.88220 -0.00012 0.00008 -0.00035 -0.00027 2.88193 R23 2.89979 -0.00005 0.00003 -0.00012 -0.00008 2.89970 R24 2.84261 -0.00002 -0.00023 0.00032 0.00009 2.84270 R25 2.06654 -0.00000 0.00000 -0.00001 -0.00000 2.06654 R26 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R27 2.06563 -0.00002 0.00001 -0.00003 -0.00003 2.06560 R28 2.06484 0.00004 -0.00002 0.00009 0.00007 2.06491 R29 2.59246 -0.00000 0.00004 -0.00008 -0.00004 2.59242 R30 2.04192 0.00001 -0.00002 0.00004 0.00002 2.04194 R31 2.77700 0.00002 0.00001 0.00001 0.00001 2.77702 R32 2.70115 -0.00005 0.00001 -0.00005 -0.00004 2.70111 R33 2.65120 0.00006 -0.00002 0.00007 0.00005 2.65125 R34 2.64986 0.00011 -0.00004 0.00016 0.00012 2.64998 R35 2.61774 -0.00004 0.00002 -0.00008 -0.00006 2.61768 R36 2.05058 -0.00001 0.00000 -0.00000 0.00000 2.05058 R37 2.65054 0.00009 -0.00003 0.00012 0.00009 2.65063 R38 2.04972 0.00001 -0.00001 0.00002 0.00002 2.04974 R39 2.64870 0.00005 -0.00002 0.00008 0.00006 2.64876 R40 2.61971 -0.00005 0.00002 -0.00009 -0.00007 2.61964 R41 2.04990 0.00002 -0.00001 0.00004 0.00003 2.04993 R42 2.04884 0.00000 -0.00000 0.00001 0.00001 2.04885 R43 2.63779 0.00001 -0.00001 0.00002 0.00000 2.63779 R44 2.63957 -0.00006 0.00003 -0.00012 -0.00009 2.63948 R45 2.62056 -0.00001 -0.00000 -0.00000 -0.00000 2.62056 R46 2.04607 0.00001 0.00000 0.00002 0.00002 2.04609 R47 2.61989 0.00005 0.00001 0.00005 0.00006 2.61995 R48 2.62942 -0.00003 -0.00001 -0.00001 -0.00002 2.62940 R49 2.04875 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61835 0.00002 0.00000 0.00002 0.00002 2.61837 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00002 -0.00020 0.00030 0.00010 1.56410 A2 1.85905 -0.00034 0.00060 -0.00181 -0.00121 1.85784 A3 1.91318 0.00009 0.00015 -0.00002 0.00012 1.91330 A4 2.11068 -0.00018 -0.00022 -0.00018 -0.00040 2.11028 A5 2.25892 0.00009 0.00007 0.00019 0.00026 2.25918 A6 1.78757 -0.00017 -0.00033 0.00009 -0.00023 1.78733 A7 1.78496 -0.00010 -0.00025 0.00014 -0.00012 1.78485 A8 1.96118 -0.00003 -0.00012 0.00015 0.00003 1.96121 A9 2.01047 0.00017 0.00037 -0.00014 0.00024 2.01071 A10 2.12147 -0.00009 -0.00019 0.00007 -0.00013 2.12134 A11 2.15122 -0.00008 -0.00017 0.00007 -0.00011 2.15111 A12 1.92859 -0.00000 0.00006 -0.00007 -0.00001 1.92858 A13 2.14597 0.00003 0.00001 0.00010 0.00011 2.14607 A14 2.20858 -0.00003 -0.00006 -0.00003 -0.00010 2.20849 A15 1.96922 0.00004 0.00011 -0.00008 0.00004 1.96925 A16 1.89875 0.00001 0.00019 0.00018 0.00038 1.89912 A17 1.85762 -0.00002 -0.00020 -0.00008 -0.00028 1.85734 A18 1.92796 0.00002 0.00002 0.00019 0.00020 1.92817 A19 1.91240 -0.00006 -0.00013 -0.00021 -0.00034 1.91205 A20 1.89539 0.00001 -0.00000 -0.00001 -0.00001 1.89538 A21 1.91801 0.00001 -0.00023 0.00037 0.00014 1.91816 A22 1.92659 -0.00008 -0.00022 -0.00034 -0.00057 1.92602 A23 1.87175 -0.00002 0.00037 -0.00075 -0.00038 1.87137 A24 1.90705 -0.00000 -0.00007 0.00019 0.00013 1.90718 A25 1.91424 0.00010 0.00012 0.00045 0.00058 1.91482 A26 1.92600 -0.00001 0.00003 0.00008 0.00011 1.92610 A27 1.94728 -0.00005 0.00003 -0.00044 -0.00041 1.94686 A28 1.92930 -0.00019 -0.00080 0.00040 -0.00041 1.92889 A29 1.88344 0.00009 0.00036 -0.00007 0.00030 1.88374 A30 1.91037 0.00015 0.00007 0.00013 0.00020 1.91057 A31 1.90251 -0.00005 0.00023 -0.00026 -0.00003 1.90248 A32 1.88971 0.00004 0.00014 0.00025 0.00039 1.89010 A33 1.92395 -0.00000 0.00002 -0.00012 -0.00009 1.92385 A34 1.92681 -0.00003 0.00007 -0.00016 -0.00010 1.92672 A35 1.93081 0.00002 -0.00008 0.00021 0.00012 1.93093 A36 1.89654 0.00001 0.00002 -0.00001 0.00001 1.89655 A37 1.89544 0.00000 -0.00003 0.00006 0.00003 1.89547 A38 1.88940 0.00001 -0.00000 0.00003 0.00003 1.88943 A39 1.98180 -0.00001 0.00023 -0.00037 -0.00014 1.98167 A40 2.14278 -0.00004 0.00016 -0.00040 -0.00025 2.14253 A41 2.15825 0.00005 -0.00035 0.00078 0.00043 2.15868 A42 1.92828 -0.00005 0.00014 -0.00029 -0.00015 1.92813 A43 2.10588 0.00004 -0.00006 0.00027 0.00021 2.10609 A44 2.24871 0.00001 -0.00007 0.00005 -0.00002 2.24869 A45 1.98943 0.00006 -0.00005 0.00019 0.00014 1.98957 A46 2.08865 -0.00002 0.00000 -0.00005 -0.00005 2.08860 A47 2.20501 -0.00004 0.00005 -0.00015 -0.00010 2.20491 A48 2.11538 0.00003 0.00000 0.00007 0.00007 2.11545 A49 2.09362 -0.00006 0.00002 -0.00015 -0.00013 2.09349 A50 2.07418 0.00002 -0.00003 0.00008 0.00006 2.07424 A51 2.10903 -0.00002 0.00001 -0.00006 -0.00005 2.10899 A52 2.09815 0.00002 -0.00004 0.00010 0.00006 2.09821 A53 2.07584 -0.00000 0.00002 -0.00004 -0.00002 2.07583 A54 2.09079 -0.00002 0.00002 -0.00005 -0.00003 2.09076 A55 2.09983 -0.00002 0.00003 -0.00009 -0.00006 2.09977 A56 2.09253 0.00004 -0.00005 0.00014 0.00008 2.09262 A57 2.09422 0.00001 0.00003 -0.00003 -0.00000 2.09421 A58 2.09630 -0.00006 0.00002 -0.00010 -0.00008 2.09622 A59 2.09266 0.00005 -0.00005 0.00013 0.00009 2.09275 A60 2.09090 -0.00004 0.00003 -0.00010 -0.00007 2.09083 A61 2.09262 0.00004 -0.00005 0.00012 0.00007 2.09269 A62 2.09966 0.00000 0.00002 -0.00002 -0.00000 2.09966 A63 2.10877 0.00000 0.00000 -0.00001 -0.00001 2.10876 A64 2.08271 -0.00001 -0.00004 0.00001 -0.00003 2.08269 A65 2.09167 0.00000 0.00004 -0.00000 0.00004 2.09171 A66 2.09944 0.00001 -0.00003 0.00006 0.00003 2.09947 A67 2.14176 -0.00002 0.00003 -0.00011 -0.00007 2.14169 A68 2.04189 0.00002 -0.00001 0.00006 0.00005 2.04194 A69 2.09514 -0.00000 0.00001 -0.00003 -0.00002 2.09512 A70 2.08622 0.00002 -0.00002 0.00007 0.00005 2.08627 A71 2.10182 -0.00002 0.00001 -0.00005 -0.00003 2.10179 A72 2.07039 -0.00001 0.00003 -0.00004 -0.00002 2.07037 A73 2.07613 0.00002 -0.00001 0.00004 0.00003 2.07616 A74 2.13667 -0.00001 -0.00002 0.00000 -0.00002 2.13665 A75 2.06242 -0.00001 0.00004 -0.00004 -0.00001 2.06241 A76 2.10061 0.00001 -0.00005 0.00004 -0.00000 2.10061 A77 2.12015 0.00000 0.00001 -0.00000 0.00001 2.12016 A78 2.08254 0.00001 -0.00003 0.00005 0.00002 2.08256 A79 2.11950 0.00001 0.00001 0.00004 0.00005 2.11955 A80 2.08115 -0.00001 0.00002 -0.00009 -0.00007 2.08108 A81 2.08349 0.00000 0.00001 0.00000 0.00001 2.08350 A82 2.05198 -0.00000 -0.00002 0.00003 0.00001 2.05199 A83 2.14771 -0.00000 0.00001 -0.00003 -0.00002 2.14769 A84 3.14217 -0.00011 -0.00132 0.00002 -0.00130 3.14087 A85 3.14018 0.00016 0.00216 0.00122 0.00338 3.14357 D1 0.00211 -0.00007 -0.00129 -0.00076 -0.00205 0.00005 D2 3.11610 -0.00001 0.00003 -0.00032 -0.00029 3.11581 D3 0.00512 0.00008 0.00097 0.00147 0.00244 0.00756 D4 -3.11157 0.00002 0.00051 0.00012 0.00063 -3.11094 D5 1.26538 -0.00003 -0.00109 0.00119 0.00010 1.26548 D6 -0.83923 0.00002 -0.00072 0.00093 0.00022 -0.83902 D7 -2.93804 0.00009 -0.00085 0.00150 0.00065 -2.93740 D8 0.00165 0.00001 0.00020 0.00017 0.00037 0.00202 D9 3.11535 0.00001 0.00021 -0.00049 -0.00028 3.11506 D10 -0.00279 -0.00001 0.00014 -0.00037 -0.00023 -0.00302 D11 -3.13480 0.00001 -0.00010 0.00016 0.00006 -3.13474 D12 -3.11340 0.00000 0.00014 0.00037 0.00051 -3.11289 D13 0.03777 0.00002 -0.00010 0.00090 0.00080 0.03857 D14 -1.56804 0.00006 -0.00001 0.00026 0.00024 -1.56779 D15 2.56927 -0.00000 -0.00025 -0.00006 -0.00032 2.56896 D16 0.52994 -0.00001 -0.00024 -0.00011 -0.00035 0.52960 D17 1.53953 0.00005 -0.00001 -0.00055 -0.00056 1.53897 D18 -0.60634 -0.00001 -0.00024 -0.00087 -0.00112 -0.60746 D19 -2.64567 -0.00001 -0.00023 -0.00092 -0.00115 -2.64682 D20 -0.00004 -0.00002 -0.00048 0.00009 -0.00040 -0.00044 D21 3.13380 -0.00000 0.00013 -0.00026 -0.00013 3.13366 D22 -0.00156 0.00001 0.00057 -0.00030 0.00027 -0.00129 D23 -3.13525 -0.00000 -0.00006 0.00005 -0.00000 -3.13525 D24 0.00254 -0.00000 -0.00040 0.00039 -0.00001 0.00253 D25 3.13413 -0.00002 -0.00016 -0.00016 -0.00032 3.13381 D26 -0.00878 0.00003 0.00125 -0.00018 0.00106 -0.00771 D27 -3.12249 -0.00002 -0.00010 -0.00061 -0.00071 -3.12320 D28 0.01299 0.00003 -0.00049 0.00137 0.00089 0.01388 D29 3.14090 0.00001 -0.00040 0.00029 -0.00011 3.14079 D30 0.92027 -0.00000 -0.00205 -0.00065 -0.00271 0.91756 D31 3.03664 -0.00009 -0.00252 -0.00073 -0.00324 3.03340 D32 -1.13327 -0.00004 -0.00244 -0.00023 -0.00268 -1.13594 D33 3.04978 0.00006 -0.00171 -0.00033 -0.00205 3.04773 D34 -1.11704 -0.00003 -0.00218 -0.00041 -0.00258 -1.11962 D35 0.99624 0.00001 -0.00211 0.00009 -0.00202 0.99423 D36 -1.14598 0.00004 -0.00179 -0.00036 -0.00215 -1.14813 D37 0.97039 -0.00005 -0.00225 -0.00043 -0.00269 0.96771 D38 3.08367 -0.00001 -0.00218 0.00006 -0.00212 3.08155 D39 -1.05388 -0.00002 -0.00074 0.00038 -0.00036 -1.05424 D40 1.07624 0.00001 -0.00120 0.00052 -0.00068 1.07557 D41 3.13973 0.00001 -0.00128 0.00101 -0.00026 3.13947 D42 3.11815 0.00002 -0.00027 0.00002 -0.00025 3.11789 D43 -1.03491 0.00005 -0.00074 0.00016 -0.00057 -1.03549 D44 1.02857 0.00005 -0.00081 0.00065 -0.00016 1.02841 D45 1.01203 -0.00009 -0.00040 -0.00071 -0.00111 1.01092 D46 -3.14103 -0.00007 -0.00087 -0.00057 -0.00143 3.14073 D47 -1.07754 -0.00006 -0.00094 -0.00008 -0.00102 -1.07856 D48 -0.01182 -0.00007 -0.00134 -0.00009 -0.00143 -0.01325 D49 -3.13803 -0.00010 -0.00132 -0.00085 -0.00217 -3.14020 D50 2.07037 -0.00001 -0.00132 0.00016 -0.00116 2.06921 D51 -1.05584 -0.00004 -0.00131 -0.00060 -0.00190 -1.05774 D52 -2.11100 0.00004 -0.00131 0.00074 -0.00057 -2.11157 D53 1.04597 0.00001 -0.00129 -0.00002 -0.00131 1.04466 D54 1.00546 -0.00006 -0.00067 0.00118 0.00051 1.00597 D55 3.10096 -0.00007 -0.00059 0.00098 0.00039 3.10135 D56 -1.09122 -0.00007 -0.00060 0.00105 0.00045 -1.09077 D57 -1.13553 0.00010 0.00029 0.00088 0.00117 -1.13437 D58 0.95996 0.00009 0.00037 0.00068 0.00105 0.96101 D59 3.05097 0.00009 0.00036 0.00075 0.00111 3.05208 D60 3.08374 -0.00001 -0.00005 0.00065 0.00060 3.08434 D61 -1.10395 -0.00002 0.00003 0.00046 0.00049 -1.10346 D62 0.98706 -0.00002 0.00002 0.00052 0.00054 0.98760 D63 2.36511 0.00001 0.00076 -0.00125 -0.00048 2.36462 D64 -0.80688 0.00007 0.00223 -0.00078 0.00145 -0.80543 D65 -1.76641 -0.00007 0.00030 -0.00145 -0.00114 -1.76756 D66 1.34478 -0.00001 0.00177 -0.00098 0.00079 1.34557 D67 0.30545 -0.00002 0.00070 -0.00155 -0.00084 0.30461 D68 -2.86654 0.00004 0.00217 -0.00108 0.00109 -2.86545 D69 -0.01115 -0.00008 -0.00050 -0.00191 -0.00241 -0.01356 D70 -3.13799 -0.00005 -0.00059 -0.00074 -0.00133 -3.13932 D71 3.10294 -0.00001 0.00000 -0.00041 -0.00041 3.10252 D72 -0.02390 0.00002 -0.00009 0.00076 0.00067 -0.02323 D73 2.86439 0.00003 -0.00017 0.00101 0.00084 2.86523 D74 -0.27878 0.00003 -0.00011 0.00089 0.00078 -0.27800 D75 -0.29272 -0.00000 -0.00007 -0.00022 -0.00029 -0.29301 D76 2.84729 -0.00000 -0.00001 -0.00034 -0.00035 2.84694 D77 3.12938 -0.00000 0.00002 -0.00014 -0.00012 3.12926 D78 -0.03165 0.00000 -0.00001 -0.00006 -0.00008 -0.03173 D79 -0.01065 -0.00000 -0.00004 -0.00002 -0.00006 -0.01071 D80 3.11150 0.00000 -0.00008 0.00006 -0.00002 3.11149 D81 -3.13256 0.00000 -0.00001 0.00014 0.00013 -3.13243 D82 0.00072 0.00001 0.00002 0.00016 0.00018 0.00090 D83 0.00749 0.00000 0.00005 0.00002 0.00007 0.00756 D84 3.14077 0.00000 0.00008 0.00004 0.00012 3.14090 D85 0.00636 0.00000 0.00004 0.00001 0.00005 0.00641 D86 3.13830 0.00000 -0.00003 0.00005 0.00002 3.13832 D87 -3.11604 -0.00000 0.00008 -0.00007 0.00000 -3.11604 D88 0.01590 -0.00000 0.00001 -0.00003 -0.00002 0.01588 D89 3.13945 -0.00001 -0.00012 0.00006 -0.00006 3.13938 D90 0.00122 -0.00000 -0.00004 0.00000 -0.00004 0.00118 D91 0.00746 -0.00000 -0.00006 0.00002 -0.00004 0.00742 D92 -3.13077 -0.00000 0.00002 -0.00003 -0.00001 -3.13078 D93 3.14063 0.00001 0.00013 -0.00006 0.00007 3.14070 D94 0.00250 0.00000 0.00004 -0.00000 0.00004 0.00254 D95 -0.00433 0.00000 0.00005 -0.00001 0.00005 -0.00428 D96 3.14073 0.00000 -0.00004 0.00005 0.00001 3.14074 D97 -0.00009 -0.00000 -0.00006 -0.00000 -0.00006 -0.00015 D98 -3.13333 -0.00001 -0.00009 -0.00003 -0.00012 -3.13345 D99 3.13802 -0.00000 0.00004 -0.00006 -0.00002 3.13799 D100 0.00478 -0.00000 0.00001 -0.00009 -0.00008 0.00470 D101 -3.12753 -0.00001 0.00009 -0.00038 -0.00029 -3.12781 D102 0.01308 -0.00001 -0.00000 -0.00042 -0.00042 0.01266 D103 -0.00046 0.00002 0.00008 0.00034 0.00041 -0.00004 D104 3.14015 0.00001 -0.00002 0.00029 0.00028 3.14043 D105 -0.01197 0.00001 -0.00021 0.00069 0.00049 -0.01148 D106 3.12772 0.00001 -0.00006 0.00029 0.00024 3.12796 D107 -3.13865 -0.00002 -0.00019 -0.00004 -0.00023 -3.13888 D108 0.00103 -0.00002 -0.00004 -0.00044 -0.00048 0.00055 D109 3.14138 -0.00001 0.00000 -0.00016 -0.00016 3.14122 D110 -0.00038 -0.00001 -0.00007 0.00001 -0.00006 -0.00044 D111 0.00078 -0.00000 0.00010 -0.00011 -0.00002 0.00076 D112 -3.14098 0.00000 0.00002 0.00005 0.00007 -3.14090 D113 -3.14109 -0.00001 -0.00005 -0.00010 -0.00015 -3.14124 D114 -0.00002 0.00000 -0.00005 0.00010 0.00005 0.00003 D115 0.00066 -0.00001 0.00003 -0.00027 -0.00024 0.00042 D116 -3.14145 -0.00000 0.00003 -0.00007 -0.00004 -3.14150 D117 -0.00010 0.00001 0.00000 0.00017 0.00018 0.00008 D118 -3.14091 0.00001 0.00003 0.00014 0.00018 -3.14074 D119 -3.14117 -0.00000 0.00001 -0.00003 -0.00002 -3.14119 D120 0.00121 0.00000 0.00004 -0.00006 -0.00002 0.00119 D121 3.13896 0.00001 0.00015 -0.00021 -0.00006 3.13890 D122 -0.00076 0.00001 0.00000 0.00019 0.00019 -0.00057 D123 -0.00340 0.00001 0.00012 -0.00018 -0.00006 -0.00346 D124 3.14006 0.00001 -0.00003 0.00022 0.00019 3.14026 Item Value Threshold Converged? Maximum Force 0.000420 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.019697 0.000006 NO RMS Displacement 0.003678 0.000004 NO Predicted change in Energy=-2.381040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966278 7.972599 6.693781 2 9 0 -2.003175 10.813734 2.790708 3 9 0 2.381924 9.359662 -0.049426 4 8 0 1.084000 8.430367 4.470438 5 7 0 1.113524 11.207112 5.095094 6 7 0 2.114185 10.935436 5.960121 7 7 0 2.701073 12.626865 4.576268 8 7 0 -0.487654 7.381695 6.491679 9 7 0 3.765191 4.206539 11.978207 10 6 0 3.039256 11.811529 5.608446 11 6 0 1.481444 12.213113 4.279641 12 6 0 -0.110519 10.438509 5.110599 13 6 0 -0.054532 9.196405 4.177899 14 6 0 -1.351851 8.341833 4.376611 15 6 0 -1.366305 7.116294 3.453356 16 6 0 -1.473681 7.893200 5.807267 17 6 0 -2.184369 7.272901 8.050422 18 6 0 -0.863328 7.030786 7.770780 19 6 0 2.981898 4.689006 11.266711 20 6 0 0.124911 6.437132 8.682093 21 6 0 -0.108806 6.369750 10.063830 22 6 0 0.821708 5.795387 10.914171 23 6 0 2.017587 5.280147 10.392791 24 6 0 2.266609 5.349714 9.015183 25 6 0 1.326473 5.923424 8.173340 26 6 0 0.065987 9.648201 2.726299 27 6 0 1.182654 9.291754 1.968390 28 6 0 1.294712 9.719108 0.653908 29 6 0 0.327701 10.501551 0.041682 30 6 0 -0.791004 10.864536 0.785175 31 6 0 -0.900792 10.437001 2.098565 32 1 0 3.990185 11.867142 6.121281 33 1 0 0.837827 12.608828 3.506390 34 1 0 0.910599 7.992966 5.327069 35 1 0 -2.211607 8.975261 4.141091 36 1 0 -2.735097 7.061961 8.955844 37 1 0 -1.018427 6.785528 10.484784 38 1 0 0.633561 5.750559 11.981461 39 1 0 3.191839 4.951938 8.612116 40 1 0 1.514912 5.970834 7.106689 41 1 0 1.958032 8.681844 2.414635 42 1 0 0.449497 10.816892 -0.988424 43 1 0 -1.579893 11.474524 0.359003 44 1 0 -0.939007 11.090476 4.828782 45 1 0 -0.258121 10.114283 6.142202 46 1 0 -0.483328 6.498402 3.631962 47 1 0 -2.258769 6.512226 3.636145 48 1 0 -1.370101 7.424059 2.404895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922763 0.000000 3 F 8.717686 5.423078 0.000000 4 O 4.643012 4.246479 4.793471 0.000000 5 N 5.446343 3.895992 5.611417 2.846292 0.000000 6 N 5.926867 5.197369 6.218473 3.091247 1.350334 7 N 7.633146 5.348422 5.672170 4.498524 2.192075 8 N 2.556088 5.269998 7.411673 2.766809 4.375847 9 N 9.349922 12.701937 13.157966 9.021979 10.169395 10 C 7.209838 5.861855 6.201230 4.068211 2.082617 11 C 6.602443 4.039524 5.262497 3.808350 1.346242 12 C 4.091764 3.017422 5.831127 2.422667 1.445431 13 C 4.038023 2.887431 4.881931 1.403086 2.499708 14 C 2.848154 3.008256 5.879359 2.439265 3.847611 15 C 3.713964 3.809956 5.599232 2.960615 5.057632 16 C 1.737832 4.231963 7.163592 2.935540 4.264132 17 C 1.715061 6.343101 9.529594 4.983800 5.923519 18 C 2.543489 6.356970 8.781284 4.079605 5.339376 19 C 8.189900 11.584726 12.256834 7.986809 9.168717 20 C 3.983276 7.641453 9.480228 4.757192 6.049514 21 C 4.700159 8.731319 10.836109 6.079059 7.041484 22 C 6.074601 9.957631 11.633521 6.966607 7.951954 23 C 6.765417 10.226376 11.216733 6.772720 8.000739 24 C 6.296946 9.318297 9.912625 5.616378 7.141835 25 C 4.981558 7.998401 8.974163 4.478285 6.118684 26 C 5.267179 2.375720 3.626496 2.358281 3.023032 27 C 6.425194 3.625208 2.348285 2.648011 3.667377 28 C 7.595156 4.079238 1.343841 4.033752 4.687336 29 C 7.841959 3.617677 2.352029 4.947290 5.162587 30 C 6.928690 2.343950 3.609525 4.798123 4.724403 31 C 5.608522 1.355078 4.068261 3.686701 3.691846 32 H 7.992971 6.937056 6.852123 4.794018 3.124720 33 H 6.791560 3.435965 5.058176 4.295291 2.136538 34 H 4.110778 4.783297 5.739282 0.977345 3.228889 35 H 2.844484 2.290624 6.229664 3.356547 4.116767 36 H 2.449415 7.253993 10.609347 6.047885 6.848325 37 H 4.424360 8.740422 11.364777 6.580126 7.290019 38 H 6.771696 10.819338 12.681666 7.987474 8.799226 39 H 7.122275 9.758976 9.752246 5.804821 7.471013 40 H 4.925304 7.379587 7.965291 3.631089 5.623720 41 H 6.562237 4.514149 2.590506 2.247998 3.778231 42 H 8.875461 4.505269 2.596057 5.991434 6.132080 43 H 7.369869 2.555191 4.509484 5.767766 5.454958 44 H 4.160433 2.315769 6.149896 3.361124 2.073020 45 H 3.496450 3.842780 6.773149 2.726107 2.042577 46 H 4.208685 4.651852 5.472577 2.625271 5.182918 47 H 3.461560 4.391248 6.574751 3.943274 5.961782 48 H 4.609037 3.469802 4.883436 3.361806 5.264698 6 7 8 9 10 6 N 0.000000 7 N 2.262835 0.000000 8 N 4.436349 6.430287 0.000000 9 N 9.177213 11.261569 7.633498 0.000000 10 C 1.321730 1.358136 5.730848 9.946693 0.000000 11 C 2.203822 1.321618 5.666838 11.339693 2.086569 12 C 2.432679 3.602702 3.375459 10.051000 3.471903 13 C 3.302101 4.418157 2.972263 10.016679 4.296144 14 C 4.609521 5.901488 2.478349 10.053309 5.730447 15 C 5.743128 6.940525 3.173937 10.366871 6.789595 16 C 4.706521 6.430514 1.304724 8.894816 5.979918 17 C 6.021718 8.037551 2.306590 7.760627 7.338164 18 C 5.233580 7.363828 1.378538 6.863090 6.539217 19 C 8.242009 10.385110 6.487626 1.162992 9.096680 20 C 5.621483 7.861756 2.462793 5.393658 6.842869 21 C 6.528981 8.784091 3.731999 4.832409 7.705433 22 C 7.254875 9.506320 4.877421 3.510086 8.322391 23 C 7.186110 9.395390 5.090325 2.592354 8.160436 24 C 6.368432 8.535201 4.252409 3.511710 7.345604 25 C 5.535259 7.730755 2.871514 4.834465 6.646960 26 C 4.038526 4.386172 4.429633 11.353131 4.671947 27 C 4.416261 4.497732 5.186367 11.520648 4.800650 28 C 5.505169 5.081123 6.536047 12.834774 5.654123 29 C 6.197395 5.541870 7.211157 13.925665 6.329094 30 C 5.935084 5.447274 6.692264 13.797529 6.231502 31 C 4.924443 4.889576 5.367032 12.577654 5.452758 32 H 2.100815 2.150826 6.348817 9.645675 1.081831 33 H 3.232665 2.148639 6.163746 12.285748 3.146524 34 H 3.241528 5.024193 1.919657 8.168437 4.380841 35 H 5.085629 6.136613 3.322158 10.949119 6.145657 36 H 6.891567 8.927530 3.350424 7.716337 8.191863 37 H 6.892573 9.103102 4.072103 5.636000 8.093464 38 H 8.082805 10.314799 5.835704 3.491577 9.118007 39 H 6.632998 8.685242 4.892713 3.494986 7.489946 40 H 5.130401 7.218917 2.525676 5.648733 6.219491 41 H 4.203990 4.559381 4.928901 10.712427 4.600477 42 H 7.146155 6.269880 8.284370 14.927295 7.156455 43 H 6.731222 6.118814 7.453453 14.710522 7.000483 44 H 3.259746 3.959096 4.089499 10.983276 4.117568 45 H 2.516998 4.185935 2.764391 9.227537 3.746763 46 H 5.643994 6.970666 2.993027 9.641699 6.674159 47 H 6.639907 7.929229 3.470864 10.544870 7.748654 48 H 6.091769 6.954028 4.181186 11.330135 6.996789 11 12 13 14 15 11 C 0.000000 12 C 2.524689 0.000000 13 C 3.386753 1.554312 0.000000 14 C 4.798309 2.544738 1.566147 0.000000 15 C 5.896607 3.919255 2.563703 1.534456 0.000000 16 C 5.452343 2.970211 2.523324 1.504290 2.481131 17 C 7.215446 4.792128 4.820012 3.915685 4.671913 18 C 6.674018 4.388150 4.272336 3.671223 4.347465 19 C 10.377027 8.973156 8.932402 8.921771 9.265372 20 C 7.388079 5.368613 5.285220 4.934155 5.479478 21 C 8.374403 6.410093 6.529709 6.146440 6.770302 22 C 9.254158 7.490599 7.596847 7.344960 7.886442 23 C 9.258729 7.683689 7.632538 7.544630 7.935863 24 C 8.375446 6.840493 6.601821 6.600180 6.874066 25 C 7.398992 5.641925 5.346319 5.238060 5.563474 26 C 3.315896 2.518060 1.525053 2.537792 2.998436 27 C 3.737044 3.586198 2.534097 3.622926 3.665370 28 C 4.404643 4.728034 3.809487 4.770713 4.657527 29 C 4.713902 5.088215 4.354056 5.126099 5.095993 30 C 4.381093 4.399302 3.851705 4.424590 4.636753 31 C 3.686016 3.113983 2.564930 3.127728 3.616525 32 H 3.131312 4.458502 5.222001 6.633930 7.640704 33 H 1.081087 2.860617 3.590523 4.874343 5.918524 34 H 4.385500 2.658988 1.923625 2.478660 3.076304 35 H 4.913400 2.737811 2.168693 1.093563 2.154825 36 H 8.135137 5.751121 5.879629 4.951850 5.670443 37 H 8.614629 6.561283 6.820427 6.312134 7.047795 38 H 10.089675 8.351004 8.558207 8.275887 8.865285 39 H 8.626728 7.298537 6.943825 7.076440 7.216226 40 H 6.852690 5.156211 4.630904 4.614465 4.791694 41 H 4.021846 3.825310 2.724755 3.862679 3.818521 42 H 5.546789 6.136357 5.437915 6.176923 6.059783 43 H 5.028787 5.080360 4.701120 5.099700 5.349281 44 H 2.724051 1.091273 2.189395 2.816014 4.227115 45 H 3.301561 1.091381 2.177713 2.730409 4.176829 46 H 6.077643 4.224902 2.785881 2.169579 1.092400 47 H 6.848605 4.712185 3.515249 2.172154 1.093070 48 H 5.880563 4.241968 2.831162 2.174927 1.092705 16 17 18 19 20 16 C 0.000000 17 C 2.433433 0.000000 18 C 2.229725 1.371849 0.000000 19 C 7.741096 6.611455 5.700108 0.000000 20 C 3.597256 2.535802 1.469535 4.230670 0.000000 21 C 4.722511 3.029431 2.502868 3.718101 1.402983 22 C 5.979139 4.406882 3.774449 2.452505 2.424776 23 C 6.328035 5.207129 4.270755 1.429364 2.801307 24 C 5.545251 4.943745 3.764445 2.453070 2.424932 25 C 4.161632 3.763271 2.486671 3.719296 1.402311 26 C 3.865613 6.249195 5.758582 10.297319 6.766529 27 C 4.873299 7.239042 6.554826 10.530021 7.371668 28 C 6.128217 8.532078 7.907849 11.865079 8.751660 29 C 6.579548 8.993031 8.555918 12.916336 9.550777 30 C 5.875057 8.223450 7.968786 12.737133 9.099567 31 C 4.533608 6.861757 6.616474 11.496505 7.771349 32 H 6.763478 7.934340 7.047537 8.889192 7.140245 33 H 5.733606 7.632431 7.224507 11.293502 8.086159 34 H 2.434201 4.184971 3.169280 7.105335 3.780756 35 H 2.119324 4.263994 4.332838 9.804027 5.702817 36 H 3.492230 1.080549 2.215597 6.607197 2.940238 37 H 4.828391 2.742822 2.729474 4.583602 2.162937 38 H 6.866735 5.070634 4.648602 2.674405 3.408216 39 H 6.187509 5.882685 4.633987 2.675834 3.408335 40 H 3.783606 4.033695 2.687106 4.593573 2.152077 41 H 4.889638 7.134894 6.274899 9.764748 6.905077 42 H 7.643822 10.059716 9.632330 13.933858 10.621043 43 H 6.520794 8.785042 8.671489 13.631995 9.877019 44 H 3.386131 5.148181 5.014196 9.889350 6.134618 45 H 2.554011 3.927492 3.539279 8.135843 4.485443 46 H 2.767347 4.797518 4.190185 8.577360 5.086996 47 H 2.690209 4.479956 4.394470 9.434737 5.581143 48 H 3.436125 5.705950 5.404092 10.244618 6.527810 21 22 23 24 25 21 C 0.000000 22 C 1.385219 0.000000 23 C 2.411845 1.402653 0.000000 24 C 2.789754 2.427451 1.401661 0.000000 25 C 2.415198 2.789863 2.411930 1.386253 0.000000 26 C 8.038541 9.080558 9.036798 7.929047 6.718113 27 C 8.702994 9.611548 9.368064 8.146897 7.061709 28 C 10.086361 10.995104 10.727197 9.484045 8.423187 29 C 10.849229 11.857616 11.715982 10.527323 9.385130 30 C 10.332566 11.440877 11.462106 10.367994 9.136918 31 C 8.978598 10.110712 10.193344 9.151641 7.888978 32 H 7.909914 8.359261 8.094778 7.336365 6.828915 33 H 9.100671 10.064713 10.125409 9.224042 8.167852 34 H 5.109885 6.004413 5.852038 4.735793 3.543616 35 H 6.803624 8.073860 8.403791 7.546906 6.171770 36 H 2.933290 4.253248 5.275195 5.287001 4.290097 37 H 1.085119 2.133272 3.389987 3.874629 3.403609 38 H 2.147515 1.084674 2.158862 3.409740 3.874506 39 H 3.874522 3.410042 2.158100 1.084776 2.148465 40 H 3.397098 3.874046 3.395320 2.143173 1.084206 41 H 8.253955 9.047927 8.673296 7.400375 6.416419 42 H 11.926487 12.923848 12.753294 11.544007 10.423677 43 H 11.063746 12.224233 12.328385 11.279997 10.016264 44 H 7.097902 8.256515 8.570855 7.794760 6.558726 45 H 5.424296 6.526146 6.827534 6.109779 4.919325 46 H 6.444047 7.431549 7.310782 6.153106 4.922408 47 H 6.779216 7.935544 8.090581 7.124923 5.812640 48 H 7.833372 8.936687 8.937520 7.824607 6.542047 26 27 28 29 30 26 C 0.000000 27 C 1.395861 0.000000 28 C 2.410312 1.386742 0.000000 29 C 2.829112 2.430383 1.386416 0.000000 30 C 2.445786 2.787287 2.383159 1.391417 0.000000 31 C 1.396753 2.381026 2.724453 2.396691 1.385580 32 H 5.643486 5.635721 6.463110 7.227735 7.234571 33 H 3.157466 3.672510 4.086060 4.087181 3.619483 34 H 3.196431 3.611313 4.996553 5.879463 5.636503 35 H 2.764401 4.042499 5.000802 5.057944 4.104832 36 H 7.303556 8.315363 9.603226 10.033634 9.219486 37 H 8.340560 9.146305 10.516779 11.165988 10.524849 38 H 10.058418 10.634997 12.020814 12.853942 12.391085 39 H 8.152832 8.185958 9.468794 10.604425 10.586919 40 H 5.900019 6.127072 7.465683 8.476508 8.320283 41 H 2.147281 1.082744 2.148504 3.405910 3.869946 42 H 3.913067 3.406805 2.148669 1.084155 2.164894 43 H 3.412986 3.871212 3.381096 2.164783 1.084461 44 H 2.740548 3.989823 4.929476 4.986754 4.052618 45 H 3.462754 4.491446 5.717414 6.140807 5.435493 46 H 3.323131 3.653188 4.733200 5.438114 5.221301 47 H 4.008321 4.727639 5.639597 5.960261 5.406012 48 H 2.666919 3.193020 3.928668 4.235359 3.846522 31 32 33 34 35 31 C 0.000000 32 H 6.492242 0.000000 33 H 3.117948 4.162345 0.000000 34 H 4.435953 5.012371 4.962493 0.000000 35 H 2.833166 7.123647 4.785885 3.481324 0.000000 36 H 7.859889 8.738073 8.557456 5.227417 5.207361 37 H 9.147446 8.363561 9.276555 5.637471 6.816235 38 H 11.044846 9.111598 10.904329 7.027523 8.942321 39 H 9.447851 7.393352 9.499356 5.024285 8.085445 40 H 7.131871 6.470275 7.581791 2.760663 5.631012 41 H 3.369474 5.292919 4.227054 3.170795 4.522458 42 H 3.390737 8.011704 4.854399 6.933443 6.065064 43 H 2.136284 8.023950 4.127719 6.557856 4.577070 44 H 2.807593 5.154677 2.685377 3.641964 2.562530 45 H 4.107088 4.595765 3.790957 2.555451 3.019590 46 H 4.247134 7.418382 6.252881 2.655210 3.062840 47 H 4.428556 8.596537 6.839173 3.885448 2.514704 48 H 3.064622 7.892096 5.741956 3.750246 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.315390 0.000000 38 H 4.714021 2.457696 0.000000 39 H 6.300708 4.959363 4.305237 0.000000 40 H 4.761566 4.300356 4.958700 2.473165 0.000000 41 H 8.211998 8.808100 10.093108 7.337796 5.437031 42 H 11.096379 12.249131 13.925500 11.579659 9.494749 43 H 9.731952 11.172886 13.143238 11.551079 9.241196 44 H 6.040489 7.108393 9.063581 8.310183 6.117296 45 H 4.834115 5.524192 7.343986 6.682253 4.608910 46 H 5.807907 6.879676 8.457000 6.379682 4.042897 47 H 5.369199 6.965415 8.865101 7.543468 5.155429 48 H 6.701438 8.112707 9.926021 8.090258 5.704562 41 42 43 44 45 41 H 0.000000 42 H 4.291261 0.000000 43 H 4.953948 2.523185 0.000000 44 H 4.474645 5.986876 4.531794 0.000000 45 H 4.567052 7.200015 6.086274 1.772464 0.000000 46 H 3.494216 6.392769 6.056114 4.767302 4.407564 47 H 4.897013 6.873972 5.985394 4.911672 4.822626 48 H 3.557891 5.131946 4.542682 4.416298 4.737221 46 47 48 46 H 0.000000 47 H 1.775499 0.000000 48 H 1.774514 1.771199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296216 0.0722362 0.0655132 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2327348631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000217 -0.000518 0.000730 Rot= 1.000000 0.000015 -0.000011 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2276 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3137 1508. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610579 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000086901 -0.000038972 -0.000006491 2 9 0.000019387 -0.000006244 0.000001468 3 9 0.000022558 -0.000008975 -0.000005918 4 8 -0.000000630 -0.000075543 0.000137025 5 7 0.000063124 0.000075855 -0.000015240 6 7 0.000005266 -0.000056112 0.000067656 7 7 0.000001596 0.000055721 -0.000043905 8 7 -0.000036134 -0.000013383 -0.000055214 9 7 0.000045804 0.000011017 0.000030520 10 6 -0.000095102 -0.000043310 -0.000029215 11 6 0.000042312 0.000002291 -0.000008000 12 6 -0.000014841 -0.000041360 0.000011279 13 6 -0.000011741 0.000037123 -0.000011923 14 6 -0.000095355 0.000031746 0.000005175 15 6 0.000031058 0.000008971 -0.000009084 16 6 0.000172178 0.000032977 0.000012084 17 6 0.000010883 0.000054043 0.000013652 18 6 -0.000021115 -0.000021219 -0.000012818 19 6 -0.000082603 -0.000029517 -0.000058773 20 6 -0.000038218 0.000002795 0.000018006 21 6 -0.000013117 -0.000000746 0.000025986 22 6 -0.000015082 0.000006447 0.000034831 23 6 0.000021674 0.000018595 0.000009867 24 6 0.000031351 -0.000004670 -0.000028382 25 6 0.000061399 -0.000025673 -0.000012861 26 6 -0.000018111 0.000019715 0.000026344 27 6 0.000000332 0.000007405 -0.000010577 28 6 0.000001021 -0.000005130 0.000024179 29 6 -0.000038632 0.000016421 0.000004906 30 6 0.000012491 0.000004630 -0.000030991 31 6 0.000011207 -0.000024810 0.000028770 32 1 -0.000008233 -0.000003677 -0.000002531 33 1 0.000003616 0.000008255 0.000016235 34 1 0.000029416 0.000038393 -0.000103647 35 1 -0.000013098 -0.000043320 0.000004888 36 1 0.000011217 0.000010121 0.000009185 37 1 0.000006656 -0.000008652 0.000003733 38 1 -0.000011672 0.000005602 -0.000002506 39 1 -0.000000071 -0.000000282 -0.000009582 40 1 -0.000003481 0.000002917 0.000003807 41 1 0.000007096 -0.000004549 -0.000012438 42 1 -0.000001626 0.000002967 -0.000003889 43 1 0.000001727 0.000000818 0.000003100 44 1 0.000005795 -0.000009023 0.000004936 45 1 -0.000005592 0.000002540 -0.000018719 46 1 -0.000008253 -0.000006641 -0.000001195 47 1 0.000002543 0.000012450 0.000001048 48 1 -0.000002098 0.000001996 -0.000004780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172178 RMS 0.000034916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113186 RMS 0.000019970 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.21D-06 DEPred=-2.38D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 1.1561D-01 3.4775D-02 Trust test= 9.30D-01 RLast= 1.16D-02 DXMaxT set to 6.87D-02 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00250 0.00297 0.00313 0.00726 0.00895 Eigenvalues --- 0.00932 0.01160 0.01272 0.01553 0.01611 Eigenvalues --- 0.01791 0.01863 0.02050 0.02059 0.02067 Eigenvalues --- 0.02130 0.02138 0.02154 0.02173 0.02174 Eigenvalues --- 0.02179 0.02200 0.02204 0.02210 0.02227 Eigenvalues --- 0.02229 0.02237 0.02244 0.02255 0.02260 Eigenvalues --- 0.02352 0.02460 0.02490 0.02519 0.03027 Eigenvalues --- 0.03918 0.04476 0.04807 0.05033 0.05389 Eigenvalues --- 0.05580 0.05605 0.05723 0.05925 0.06218 Eigenvalues --- 0.06915 0.08101 0.08388 0.09601 0.12713 Eigenvalues --- 0.15331 0.15734 0.15962 0.15976 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16020 0.16115 0.16689 0.18123 Eigenvalues --- 0.18908 0.19620 0.20782 0.21996 0.22038 Eigenvalues --- 0.22375 0.22880 0.23186 0.23399 0.23610 Eigenvalues --- 0.23976 0.24088 0.24628 0.24957 0.24985 Eigenvalues --- 0.25006 0.25030 0.25112 0.25735 0.25870 Eigenvalues --- 0.27182 0.27437 0.29055 0.29843 0.30077 Eigenvalues --- 0.30859 0.32567 0.33329 0.34385 0.34440 Eigenvalues --- 0.34525 0.34589 0.34627 0.34797 0.35327 Eigenvalues --- 0.35413 0.35417 0.35450 0.35485 0.35491 Eigenvalues --- 0.35668 0.35800 0.35840 0.35935 0.36093 Eigenvalues --- 0.38686 0.38853 0.40897 0.41622 0.42341 Eigenvalues --- 0.42846 0.43061 0.45365 0.45515 0.46479 Eigenvalues --- 0.46615 0.46768 0.46874 0.47365 0.47648 Eigenvalues --- 0.47802 0.48014 0.48519 0.50783 0.52050 Eigenvalues --- 0.52400 0.53938 0.54225 0.56708 0.59210 Eigenvalues --- 0.63205 0.63566 1.25919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.63381527D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06608 -0.02445 0.64691 -0.33066 -0.31637 RFO-DIIS coefs: 0.00129 0.01278 -0.03040 -0.01773 -0.00747 Iteration 1 RMS(Cart)= 0.00112475 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28403 0.00006 -0.00009 0.00024 0.00015 3.28418 R2 3.24099 0.00000 -0.00002 0.00002 0.00000 3.24100 R3 2.56073 -0.00002 0.00004 -0.00003 0.00001 2.56074 R4 2.53949 0.00002 -0.00008 0.00003 -0.00004 2.53945 R5 2.65145 0.00005 0.00000 0.00001 0.00002 2.65146 R6 1.84692 -0.00011 0.00004 -0.00026 -0.00021 1.84670 R7 2.55176 -0.00002 -0.00005 -0.00001 -0.00006 2.55170 R8 2.54403 0.00002 0.00008 0.00003 0.00011 2.54414 R9 2.73147 0.00003 -0.00002 0.00007 0.00005 2.73152 R10 2.49771 -0.00002 0.00001 -0.00004 -0.00003 2.49768 R11 2.56650 0.00003 0.00000 0.00005 0.00006 2.56656 R12 2.49750 -0.00004 -0.00005 -0.00006 -0.00011 2.49739 R13 2.46557 -0.00005 0.00006 -0.00008 -0.00003 2.46554 R14 2.60506 0.00002 -0.00005 0.00008 0.00003 2.60509 R15 2.19774 0.00005 0.00001 0.00003 0.00003 2.19777 R16 2.04436 -0.00001 -0.00001 -0.00002 -0.00002 2.04434 R17 2.04296 -0.00001 -0.00001 -0.00003 -0.00004 2.04292 R18 2.93722 -0.00002 0.00013 -0.00008 0.00005 2.93727 R19 2.06221 -0.00001 -0.00003 -0.00002 -0.00005 2.06216 R20 2.06241 -0.00002 0.00000 -0.00006 -0.00006 2.06235 R21 2.95959 0.00001 0.00019 -0.00001 0.00018 2.95977 R22 2.88193 -0.00002 0.00019 -0.00013 0.00006 2.88199 R23 2.89970 -0.00000 0.00002 -0.00003 -0.00001 2.89969 R24 2.84270 -0.00003 -0.00005 0.00001 -0.00003 2.84266 R25 2.06654 -0.00002 -0.00003 -0.00004 -0.00008 2.06646 R26 2.06434 -0.00000 0.00000 -0.00001 -0.00000 2.06434 R27 2.06560 -0.00001 -0.00002 -0.00003 -0.00005 2.06555 R28 2.06491 0.00000 -0.00000 0.00003 0.00003 2.06494 R29 2.59242 0.00000 0.00003 -0.00002 0.00002 2.59243 R30 2.04194 0.00000 0.00000 0.00001 0.00001 2.04195 R31 2.77702 0.00002 0.00000 0.00005 0.00005 2.77707 R32 2.70111 -0.00003 -0.00003 -0.00008 -0.00012 2.70099 R33 2.65125 0.00003 0.00004 0.00007 0.00011 2.65136 R34 2.64998 0.00006 0.00003 0.00015 0.00018 2.65017 R35 2.61768 -0.00001 -0.00003 -0.00004 -0.00007 2.61762 R36 2.05058 -0.00001 -0.00001 -0.00002 -0.00002 2.05056 R37 2.65063 0.00003 0.00005 0.00009 0.00014 2.65077 R38 2.04974 -0.00000 0.00001 0.00001 0.00001 2.04975 R39 2.64876 0.00003 0.00001 0.00007 0.00008 2.64884 R40 2.61964 -0.00002 -0.00001 -0.00005 -0.00007 2.61957 R41 2.04993 0.00000 0.00001 0.00002 0.00003 2.04996 R42 2.04885 -0.00000 -0.00001 -0.00001 -0.00001 2.04884 R43 2.63779 0.00002 0.00000 0.00003 0.00003 2.63783 R44 2.63948 -0.00004 0.00004 -0.00009 -0.00005 2.63943 R45 2.62056 -0.00001 0.00003 -0.00000 0.00003 2.62059 R46 2.04609 0.00000 -0.00000 0.00001 0.00001 2.04610 R47 2.61995 0.00003 0.00001 0.00007 0.00008 2.62002 R48 2.62940 -0.00002 -0.00002 -0.00004 -0.00006 2.62934 R49 2.04876 0.00000 0.00001 0.00001 0.00002 2.04878 R50 2.61837 0.00002 -0.00002 0.00003 0.00001 2.61838 R51 2.04933 -0.00000 -0.00000 -0.00000 -0.00001 2.04933 A1 1.56410 -0.00002 -0.00002 0.00000 -0.00002 1.56408 A2 1.85784 0.00003 0.00046 -0.00025 0.00021 1.85805 A3 1.91330 0.00004 -0.00003 0.00014 0.00011 1.91342 A4 2.11028 -0.00007 0.00011 -0.00029 -0.00019 2.11009 A5 2.25918 0.00003 -0.00006 0.00014 0.00008 2.25926 A6 1.78733 -0.00007 0.00003 -0.00024 -0.00021 1.78713 A7 1.78485 -0.00005 0.00001 -0.00015 -0.00014 1.78471 A8 1.96121 -0.00001 -0.00008 0.00000 -0.00008 1.96113 A9 2.01071 0.00008 -0.00002 0.00025 0.00023 2.01094 A10 2.12134 -0.00004 -0.00001 -0.00014 -0.00015 2.12119 A11 2.15111 -0.00003 0.00003 -0.00011 -0.00008 2.15103 A12 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A13 2.14607 0.00000 -0.00005 0.00003 -0.00002 2.14605 A14 2.20849 -0.00001 0.00005 -0.00003 0.00002 2.20850 A15 1.96925 -0.00000 0.00008 -0.00002 0.00005 1.96931 A16 1.89912 0.00000 0.00002 0.00014 0.00016 1.89928 A17 1.85734 0.00001 0.00011 -0.00002 0.00009 1.85743 A18 1.92817 0.00000 -0.00010 0.00008 -0.00002 1.92815 A19 1.91205 -0.00001 -0.00001 -0.00013 -0.00015 1.91191 A20 1.89538 -0.00000 -0.00009 -0.00005 -0.00014 1.89524 A21 1.91816 0.00000 -0.00002 0.00007 0.00004 1.91820 A22 1.92602 -0.00001 0.00004 -0.00013 -0.00010 1.92593 A23 1.87137 0.00001 0.00013 -0.00002 0.00011 1.87148 A24 1.90718 0.00000 0.00001 0.00002 0.00003 1.90721 A25 1.91482 -0.00001 -0.00010 0.00005 -0.00006 1.91476 A26 1.92610 0.00000 -0.00005 0.00002 -0.00003 1.92608 A27 1.94686 -0.00001 0.00000 -0.00022 -0.00022 1.94664 A28 1.92889 -0.00005 -0.00008 -0.00027 -0.00035 1.92854 A29 1.88374 0.00004 0.00007 0.00037 0.00044 1.88418 A30 1.91057 0.00005 0.00006 0.00018 0.00024 1.91081 A31 1.90248 -0.00002 0.00003 -0.00011 -0.00008 1.90240 A32 1.89010 -0.00000 -0.00008 0.00006 -0.00002 1.89008 A33 1.92385 0.00001 0.00001 0.00004 0.00005 1.92390 A34 1.92672 -0.00002 0.00001 -0.00012 -0.00010 1.92661 A35 1.93093 0.00000 -0.00002 0.00005 0.00003 1.93096 A36 1.89655 -0.00000 0.00001 -0.00000 0.00001 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D62 0.98760 0.00000 -0.00003 0.00065 0.00062 0.98822 D63 2.36462 0.00001 -0.00112 -0.00020 -0.00133 2.36330 D64 -0.80543 0.00000 -0.00064 -0.00041 -0.00105 -0.80648 D65 -1.76756 -0.00001 -0.00113 -0.00054 -0.00168 -1.76923 D66 1.34557 -0.00001 -0.00065 -0.00075 -0.00140 1.34417 D67 0.30461 -0.00001 -0.00111 -0.00054 -0.00165 0.30297 D68 -2.86545 -0.00001 -0.00063 -0.00074 -0.00137 -2.86682 D69 -0.01356 0.00003 -0.00012 0.00095 0.00083 -0.01273 D70 -3.13932 0.00002 -0.00010 0.00058 0.00047 -3.13884 D71 3.10252 0.00001 -0.00008 0.00039 0.00031 3.10284 D72 -0.02323 -0.00000 -0.00006 0.00001 -0.00005 -0.02328 D73 2.86523 0.00000 0.00047 0.00035 0.00082 2.86605 D74 -0.27800 0.00000 0.00045 0.00045 0.00090 -0.27710 D75 -0.29301 0.00001 0.00045 0.00074 0.00119 -0.29182 D76 2.84694 0.00001 0.00043 0.00085 0.00128 2.84822 D77 3.12926 0.00000 -0.00001 0.00004 0.00002 3.12928 D78 -0.03173 0.00000 0.00003 0.00011 0.00014 -0.03159 D79 -0.01071 -0.00000 0.00000 -0.00006 -0.00006 -0.01078 D80 3.11149 0.00000 0.00005 0.00000 0.00005 3.11154 D81 -3.13243 -0.00000 0.00001 -0.00005 -0.00004 -3.13247 D82 0.00090 -0.00000 -0.00001 -0.00000 -0.00001 0.00089 D83 0.00756 0.00000 -0.00001 0.00005 0.00004 0.00760 D84 3.14090 0.00000 -0.00002 0.00009 0.00007 3.14097 D85 0.00641 -0.00000 0.00002 0.00000 0.00002 0.00643 D86 3.13832 0.00000 0.00003 0.00006 0.00009 3.13841 D87 -3.11604 -0.00000 -0.00003 -0.00007 -0.00010 -3.11614 D88 0.01588 -0.00000 -0.00002 -0.00001 -0.00003 0.01585 D89 3.13938 0.00000 -0.00002 0.00011 0.00009 3.13947 D90 0.00118 0.00000 -0.00003 0.00007 0.00004 0.00122 D91 0.00742 0.00000 -0.00003 0.00006 0.00003 0.00745 D92 -3.13078 0.00000 -0.00004 0.00002 -0.00002 -3.13080 D93 3.14070 -0.00000 0.00001 -0.00012 -0.00011 3.14059 D94 0.00254 -0.00000 -0.00000 -0.00005 -0.00005 0.00248 D95 -0.00428 -0.00000 0.00002 -0.00008 -0.00006 -0.00434 D96 3.14074 -0.00000 0.00001 -0.00001 -0.00000 3.14074 D97 -0.00015 0.00000 -0.00000 0.00002 0.00002 -0.00014 D98 -3.13345 -0.00000 0.00001 -0.00002 -0.00001 -3.13346 D99 3.13799 -0.00000 0.00001 -0.00005 -0.00004 3.13795 D100 0.00470 -0.00000 0.00002 -0.00009 -0.00007 0.00463 D101 -3.12781 -0.00000 -0.00004 -0.00020 -0.00024 -3.12805 D102 0.01266 0.00000 -0.00003 -0.00013 -0.00016 0.01250 D103 -0.00004 -0.00000 0.00006 0.00011 0.00017 0.00013 D104 3.14043 0.00000 0.00007 0.00018 0.00025 3.14068 D105 -0.01148 0.00000 0.00010 0.00032 0.00042 -0.01106 D106 3.12796 0.00000 0.00001 0.00019 0.00020 3.12815 D107 -3.13888 0.00000 -0.00000 0.00000 -0.00000 -3.13888 D108 0.00055 0.00000 -0.00009 -0.00013 -0.00022 0.00033 D109 3.14122 0.00000 0.00001 -0.00003 -0.00002 3.14120 D110 -0.00044 -0.00000 -0.00000 -0.00004 -0.00004 -0.00048 D111 0.00076 -0.00000 -0.00000 -0.00010 -0.00010 0.00066 D112 -3.14090 -0.00000 -0.00001 -0.00011 -0.00012 -3.14102 D113 -3.14124 0.00000 -0.00004 -0.00004 -0.00008 -3.14132 D114 0.00003 -0.00000 -0.00002 0.00000 -0.00002 0.00001 D115 0.00042 0.00000 -0.00003 -0.00003 -0.00006 0.00036 D116 -3.14150 0.00000 -0.00001 0.00001 0.00000 -3.14150 D117 0.00008 -0.00000 0.00000 0.00001 0.00001 0.00009 D118 -3.14074 -0.00000 0.00002 0.00000 0.00002 -3.14072 D119 -3.14119 -0.00000 -0.00002 -0.00003 -0.00005 -3.14123 D120 0.00119 -0.00000 -0.00001 -0.00004 -0.00004 0.00115 D121 3.13890 -0.00000 -0.00003 -0.00006 -0.00009 3.13881 D122 -0.00057 0.00000 0.00006 0.00007 0.00013 -0.00044 D123 -0.00346 -0.00000 -0.00004 -0.00005 -0.00009 -0.00355 D124 3.14026 0.00000 0.00005 0.00008 0.00013 3.14038 Item Value Threshold Converged? Maximum Force 0.000113 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.008103 0.000006 NO RMS Displacement 0.001125 0.000004 NO Predicted change in Energy=-3.734346D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965894 7.974089 6.693974 2 9 0 -2.003468 10.812808 2.790455 3 9 0 2.382101 9.360151 -0.049605 4 8 0 1.083919 8.430136 4.470475 5 7 0 1.113192 11.206755 5.095680 6 7 0 2.113748 10.933894 5.960406 7 7 0 2.700678 12.627231 4.578612 8 7 0 -0.487787 7.380907 6.491034 9 7 0 3.765398 4.206748 11.977542 10 6 0 3.038739 11.810451 5.609729 11 6 0 1.481067 12.213919 4.281545 12 6 0 -0.110930 10.438213 5.110466 13 6 0 -0.054594 9.196135 4.177713 14 6 0 -1.351907 8.341308 4.376112 15 6 0 -1.365514 7.115715 3.452926 16 6 0 -1.473645 7.893026 5.806867 17 6 0 -2.183679 7.275561 8.051045 18 6 0 -0.863152 7.031476 7.770645 19 6 0 2.981713 4.688621 11.266044 20 6 0 0.125006 6.437539 8.681906 21 6 0 -0.108409 6.370671 10.063776 22 6 0 0.822032 5.796075 10.913984 23 6 0 2.017546 5.280100 10.392293 24 6 0 2.266354 5.349184 9.014579 25 6 0 1.326267 5.923121 8.172894 26 6 0 0.066087 9.648095 2.726143 27 6 0 1.182859 9.291951 1.968214 28 6 0 1.294795 9.719285 0.653697 29 6 0 0.327473 10.501409 0.041459 30 6 0 -0.791361 10.863988 0.784897 31 6 0 -0.900982 10.436395 2.098288 32 1 0 3.989673 11.865325 6.122608 33 1 0 0.837374 12.610695 3.508928 34 1 0 0.910488 7.992530 5.326866 35 1 0 -2.211959 8.974172 4.140343 36 1 0 -2.733970 7.066249 8.957116 37 1 0 -1.017719 6.786911 10.484914 38 1 0 0.634066 5.751592 11.981328 39 1 0 3.191276 4.950851 8.611312 40 1 0 1.514437 5.970216 7.106188 41 1 0 1.958401 8.682221 2.414431 42 1 0 0.449170 10.816749 -0.988670 43 1 0 -1.580476 11.473679 0.358723 44 1 0 -0.939332 11.090137 4.828396 45 1 0 -0.259144 10.113806 6.141890 46 1 0 -0.482611 6.497912 3.632194 47 1 0 -2.258034 6.511618 3.635175 48 1 0 -1.368648 7.423388 2.404419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.921590 0.000000 3 F 8.717687 5.423040 0.000000 4 O 4.642511 4.246357 4.793885 0.000000 5 N 5.444595 3.896515 5.611954 2.846287 0.000000 6 N 5.924638 5.197568 6.218433 3.090186 1.350302 7 N 7.631286 5.349638 5.674126 4.499024 2.192082 8 N 2.556181 5.269679 7.411722 2.766550 4.375758 9 N 9.349825 12.701276 13.157634 9.021274 10.168299 10 C 7.207557 5.862375 6.201871 4.067647 2.082408 11 C 6.600866 4.040847 5.264477 3.809257 1.346301 12 C 4.090259 3.017362 5.831274 2.422731 1.445459 13 C 4.037404 2.887253 4.882069 1.403095 2.499796 14 C 2.848208 3.007848 5.879441 2.439271 3.847763 15 C 3.715160 3.809770 5.599092 2.960208 5.057592 16 C 1.737911 4.231380 7.163623 2.935228 4.263603 17 C 1.715063 6.341797 9.529553 4.983043 5.920965 18 C 2.543474 6.356185 8.781270 4.079026 5.338008 19 C 8.189759 11.584183 12.256698 7.986258 9.167924 20 C 3.983280 7.640849 9.480265 4.756690 6.048384 21 C 4.700184 8.730694 10.836056 6.078491 7.040028 22 C 6.074587 9.957047 11.633432 6.966037 7.950654 23 C 6.765339 10.225818 11.216637 6.772172 7.999825 24 C 6.296963 9.317847 9.912653 5.615986 7.141336 25 C 4.981598 7.997926 8.974266 4.477919 6.118124 26 C 5.266772 2.375658 3.626515 2.358411 3.023335 27 C 6.425085 3.625157 2.348281 2.648363 3.667747 28 C 7.595007 4.079224 1.343817 4.034126 4.687937 29 C 7.841528 3.617628 2.352075 4.947582 5.163334 30 C 6.928009 2.343947 3.609540 4.798312 4.725216 31 C 5.607776 1.355086 4.068215 3.686757 3.692521 32 H 7.990500 6.937490 6.852474 4.793066 3.124490 33 H 6.790249 3.437875 5.061163 4.296794 2.136564 34 H 4.110433 4.783146 5.739553 0.977232 3.228897 35 H 2.844225 2.290469 6.229769 3.356750 4.117490 36 H 2.449443 7.252451 10.609297 6.047016 6.845081 37 H 4.424478 8.739808 11.364701 6.579555 7.288323 38 H 6.771655 10.818717 12.681509 7.986856 8.797756 39 H 7.122281 9.758600 9.752342 5.804559 7.470905 40 H 4.925321 7.379153 7.965543 3.630913 5.623564 41 H 6.562364 4.514112 2.590479 2.248463 3.778458 42 H 8.875043 4.505245 2.596101 5.991752 6.132890 43 H 7.368983 2.555190 4.509517 5.767899 5.455809 44 H 4.158977 2.315707 6.149769 3.361139 2.073137 45 H 3.494235 3.842315 6.773388 2.726205 2.042646 46 H 4.209547 4.651866 5.473083 2.624922 5.182816 47 H 3.463543 4.390739 6.574390 3.942979 5.961757 48 H 4.610287 3.469897 4.882766 3.361133 5.264626 6 7 8 9 10 6 N 0.000000 7 N 2.263014 0.000000 8 N 4.435456 6.430209 0.000000 9 N 9.175422 11.259766 7.633259 0.000000 10 C 1.321716 1.358167 5.730091 9.944515 0.000000 11 C 2.203933 1.321562 5.667119 11.338488 2.086432 12 C 2.432548 3.602750 3.375664 10.050562 3.471702 13 C 3.301441 4.418672 2.972232 10.016169 4.295815 14 C 4.608932 5.901998 2.478300 10.053016 5.730143 15 C 5.742057 6.941030 3.173458 10.366167 6.788946 16 C 4.705299 6.430107 1.304710 8.894574 5.978854 17 C 6.018476 8.034619 2.306681 7.760574 7.334773 18 C 5.231422 7.362231 1.378552 6.862984 6.537042 19 C 8.240546 10.383750 6.487415 1.163010 9.094923 20 C 5.619507 7.860241 2.462799 5.393524 6.840781 21 C 6.526763 8.781943 3.732156 4.832333 7.702875 22 C 7.252838 9.504259 4.877480 3.510060 8.319954 23 C 7.184446 9.393929 5.090178 2.592312 8.158507 24 C 6.367122 8.534425 4.252231 3.511615 7.344219 25 C 5.533813 7.730004 2.871339 4.834319 6.645528 26 C 4.038150 4.387250 4.429596 11.352600 4.671992 27 C 4.415895 4.499116 5.186430 11.520219 4.800809 28 C 5.505190 5.083072 6.536063 12.834384 5.654783 29 C 6.197721 5.544094 7.211047 13.925234 6.330101 30 C 5.935524 5.449371 6.692086 13.797036 6.232533 31 C 4.924638 4.891188 5.366839 12.577093 5.453407 32 H 2.100706 2.150798 6.347708 9.642840 1.081819 33 H 3.232729 2.148580 6.164389 12.284831 3.146389 34 H 3.240499 5.024452 1.919517 8.167873 4.380181 35 H 5.085753 6.137664 3.322199 10.948918 6.146007 36 H 6.887621 8.923632 3.350508 7.716314 8.187590 37 H 6.890191 9.100561 4.072436 5.635901 8.090626 38 H 8.080669 10.312395 5.835799 3.491675 9.115344 39 H 6.632132 8.685054 4.892469 3.494969 7.489117 40 H 5.129336 7.218840 2.525344 5.648604 6.218620 41 H 4.203344 4.560456 4.929093 10.712058 4.600313 42 H 7.146622 6.272302 8.284255 14.926893 7.157666 43 H 6.731828 6.120982 7.453187 14.709983 7.001687 44 H 3.259932 3.959131 4.089822 10.982978 4.117570 45 H 2.517161 4.185892 2.764582 9.227410 3.746710 46 H 5.642658 6.971197 2.992102 9.640531 6.673352 47 H 6.638953 7.929667 3.470644 10.544631 7.748051 48 H 6.090631 6.954604 4.180687 11.329161 6.996099 11 12 13 14 15 11 C 0.000000 12 C 2.524816 0.000000 13 C 3.387633 1.554336 0.000000 14 C 4.799146 2.544859 1.566241 0.000000 15 C 5.897569 3.919236 2.563586 1.534450 0.000000 16 C 5.452251 2.969838 2.523081 1.504273 2.481319 17 C 7.212966 4.790163 4.819160 3.915711 4.673076 18 C 6.672848 4.387283 4.271847 3.671158 4.347662 19 C 10.376188 8.972925 8.932037 8.921522 9.264663 20 C 7.387059 5.368076 5.284871 4.934113 5.479398 21 C 8.372823 6.409382 6.529309 6.146480 6.770431 22 C 9.252692 7.490039 7.596462 7.344930 7.886330 23 C 9.257802 7.683374 7.632175 7.544445 7.935326 24 C 8.375134 6.840453 6.601598 6.600000 6.873360 25 C 7.398696 5.641813 5.346108 5.237919 5.562918 26 C 3.317363 2.518058 1.525086 2.537872 2.998440 27 C 3.738760 3.586301 2.534237 3.623083 3.665321 28 C 4.406719 4.728183 3.809623 4.770768 4.657414 29 C 4.716121 5.088322 4.354114 5.125970 5.095806 30 C 4.383240 4.399412 3.851722 4.424359 4.636549 31 C 3.687867 3.114065 2.564884 3.127492 3.616318 32 H 3.131155 4.458254 5.221426 6.633357 7.639635 33 H 1.081069 2.860749 3.591950 4.875718 5.920360 34 H 4.386158 2.659227 1.923694 2.478712 3.075815 35 H 4.914707 2.738408 2.169075 1.093523 2.154733 36 H 8.131790 5.748669 5.878619 4.951916 5.671968 37 H 8.612673 6.560409 6.820026 6.312313 7.048258 38 H 10.087900 8.350340 8.557776 8.275870 8.865257 39 H 8.626926 7.298741 6.943695 7.076202 7.215256 40 H 6.852995 5.156328 4.630807 4.614252 4.790888 41 H 4.023289 3.825473 2.724962 3.862972 3.818485 42 H 5.549060 6.136486 5.437985 6.176777 6.059580 43 H 5.030858 5.080435 4.701086 5.099353 5.349033 44 H 2.724016 1.091246 2.189382 2.816174 4.227242 45 H 3.301469 1.091349 2.177603 2.730174 4.176498 46 H 6.078686 4.224856 2.785892 2.169608 1.092399 47 H 6.849446 4.712185 3.515128 2.172054 1.093041 48 H 5.881638 4.241900 2.830891 2.174955 1.092721 16 17 18 19 20 16 C 0.000000 17 C 2.433464 0.000000 18 C 2.229663 1.371857 0.000000 19 C 7.740869 6.611335 5.699980 0.000000 20 C 3.597218 2.535802 1.469563 4.230515 0.000000 21 C 4.722575 3.029300 2.502948 3.718009 1.403039 22 C 5.979130 4.406767 3.774473 2.452473 2.424767 23 C 6.327870 5.207072 4.270689 1.429303 2.801214 24 C 5.545101 4.943897 3.764477 2.452994 2.424986 25 C 4.161505 3.763464 2.486727 3.719149 1.402407 26 C 3.865475 6.248595 5.758227 10.296949 6.766258 27 C 4.873321 7.238801 6.554702 10.529776 7.371593 28 C 6.128184 8.531842 7.907718 11.864872 8.751594 29 C 6.579332 8.992521 8.555603 12.916068 9.550568 30 C 5.874718 8.222668 7.968311 12.736785 9.099227 31 C 4.533236 6.860867 6.615931 11.496086 7.770941 32 H 6.762152 7.930641 7.045001 8.886844 7.137682 33 H 5.733911 7.630285 7.223691 11.292931 8.085482 34 H 2.434007 4.184383 3.168830 7.104902 3.780379 35 H 2.119265 4.263762 4.332718 9.803866 5.702780 36 H 3.492284 1.080554 2.215600 6.607065 2.940198 37 H 4.828612 2.742620 2.729645 4.583496 2.163035 38 H 6.866743 5.070433 4.648614 2.674506 3.408204 39 H 6.187309 5.882883 4.634016 2.675871 3.408406 40 H 3.783394 4.033948 2.687137 4.593451 2.152160 41 H 4.889825 7.134910 6.274963 9.764582 6.905156 42 H 7.643605 10.059242 9.632034 13.933619 10.620857 43 H 6.520334 8.784069 8.670889 13.631590 9.876575 44 H 3.385914 5.146344 5.013518 9.889252 6.134250 45 H 2.553256 3.924836 3.538139 8.135892 4.484884 46 H 2.767254 4.798397 4.190021 8.576173 5.086494 47 H 2.690687 4.482080 4.395231 9.434428 5.581564 48 H 3.436311 5.707058 5.404212 10.243681 6.527614 21 22 23 24 25 21 C 0.000000 22 C 1.385184 0.000000 23 C 2.411836 1.402728 0.000000 24 C 2.789937 2.427657 1.401704 0.000000 25 C 2.415374 2.789977 2.411862 1.386218 0.000000 26 C 8.038209 9.080212 9.036450 7.928823 6.717930 27 C 8.702837 9.611356 9.367858 8.146818 7.061702 28 C 10.086218 10.994935 10.727022 9.483990 8.423193 29 C 10.848955 11.857342 11.715723 10.527182 9.385017 30 C 10.332179 11.440507 11.461755 10.367756 9.136685 31 C 8.978156 10.110285 10.192925 9.151329 7.888670 32 H 7.906851 8.356257 8.092261 7.334400 6.826947 33 H 9.099365 10.063506 10.124779 9.224084 8.167940 34 H 5.109490 6.004010 5.851616 4.735491 3.543332 35 H 6.803690 8.073885 8.403676 7.546787 6.171663 36 H 2.932934 4.252979 5.275128 5.287235 4.290370 37 H 1.085107 2.133199 3.389970 3.874800 3.403798 38 H 2.147448 1.084680 2.159017 3.409969 3.874627 39 H 3.874721 3.410282 2.158226 1.084793 2.148436 40 H 3.397251 3.874153 3.395271 2.143132 1.084198 41 H 8.253935 9.047850 8.673189 7.400401 6.416551 42 H 11.926234 12.923598 12.753063 11.543891 10.423586 43 H 11.063260 12.223779 12.327965 11.279689 10.015943 44 H 7.097393 8.256142 8.570683 7.794812 6.558709 45 H 5.423556 6.525690 6.827441 6.110000 4.919385 46 H 6.443715 7.430958 7.309773 6.151947 4.921420 47 H 6.779945 7.935986 8.090480 7.124558 5.812438 48 H 7.833401 8.936438 8.936785 7.823668 6.541305 26 27 28 29 30 26 C 0.000000 27 C 1.395878 0.000000 28 C 2.410358 1.386759 0.000000 29 C 2.829133 2.430403 1.386457 0.000000 30 C 2.445823 2.787308 2.383193 1.391385 0.000000 31 C 1.396725 2.380979 2.724431 2.396637 1.385586 32 H 5.643280 5.635552 6.463501 7.228578 7.235477 33 H 3.159847 3.675217 4.089233 4.090529 3.622721 34 H 3.196509 3.611541 4.996788 5.879618 5.636581 35 H 2.764710 4.042761 5.000921 5.057866 4.104695 36 H 7.302826 8.315050 9.602933 10.033030 9.218553 37 H 8.340236 9.146144 10.516624 11.165697 10.524454 38 H 10.058020 10.634743 12.020581 12.853607 12.390662 39 H 8.152675 8.185941 9.468803 10.604359 10.586754 40 H 5.899941 6.127205 7.465816 8.476496 8.320122 41 H 2.147308 1.082749 2.148502 3.405931 3.869972 42 H 3.913099 3.406827 2.148692 1.084166 2.164876 43 H 3.413005 3.871229 3.381138 2.164772 1.084458 44 H 2.740405 3.989712 4.929368 4.986598 4.052521 45 H 3.462657 4.491591 5.717573 6.140815 5.435385 46 H 3.323500 3.653666 4.733695 5.438530 5.221595 47 H 4.008162 4.727447 5.639232 5.959704 5.405399 48 H 2.666701 3.192490 3.928117 4.234928 3.846276 31 32 33 34 35 31 C 0.000000 32 H 6.492726 0.000000 33 H 3.120796 4.162197 0.000000 34 H 4.435946 5.011300 4.963637 0.000000 35 H 2.833151 7.123789 4.787632 3.481541 0.000000 36 H 7.858833 8.733438 8.554422 5.226738 5.207107 37 H 9.147014 8.360262 9.274816 5.637106 6.816444 38 H 11.044375 9.108371 10.902761 7.027096 8.942367 39 H 9.447605 7.391957 9.499915 5.024081 8.085272 40 H 7.131624 6.468890 7.582523 2.760524 5.630809 41 H 3.369443 5.292334 4.229365 3.171131 4.522821 42 H 3.390706 8.012799 4.857708 6.933615 6.064937 43 H 2.136295 8.025105 4.130689 6.557877 4.576784 44 H 2.807550 5.154705 2.685103 3.642180 2.563260 45 H 4.106914 4.595719 3.790686 2.555800 3.019676 46 H 4.247300 7.417048 6.254892 2.654528 3.062797 47 H 4.428034 8.595542 6.840777 3.885157 2.514257 48 H 3.064415 7.890966 5.744095 3.749544 2.475790 36 37 38 39 40 36 H 0.000000 37 H 2.314674 0.000000 38 H 4.713581 2.457546 0.000000 39 H 6.301034 4.959550 4.305522 0.000000 40 H 4.761951 4.300534 4.958814 2.473114 0.000000 41 H 8.211970 8.808076 10.092966 7.337877 5.437340 42 H 11.095823 12.248857 13.925187 11.579618 9.494757 43 H 9.730793 11.172387 13.142732 11.550849 9.240935 44 H 6.038106 7.107749 9.063116 8.310427 6.117426 45 H 4.830927 5.523180 7.343416 6.682780 4.609207 46 H 5.809166 6.879654 8.456476 6.378279 4.041694 47 H 5.371888 6.966570 8.865672 7.542739 5.154860 48 H 6.702946 8.113117 9.925873 8.088997 5.703553 41 42 43 44 45 41 H 0.000000 42 H 4.291280 0.000000 43 H 4.953971 2.523190 0.000000 44 H 4.474611 5.986730 4.531682 0.000000 45 H 4.567373 7.200051 6.086066 1.772328 0.000000 46 H 3.494667 6.393196 6.056334 4.767392 4.407176 47 H 4.896944 6.873358 5.984670 4.911780 4.822337 48 H 3.557249 5.131512 4.542532 4.416449 4.736881 46 47 48 46 H 0.000000 47 H 1.775479 0.000000 48 H 1.774543 1.771184 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296234 0.0722412 0.0655238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2770003347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000346 0.000248 -0.000231 Rot= 1.000000 -0.000008 -0.000003 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 2606 2533. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1111 585. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610607 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000035480 0.000028976 0.000006757 2 9 0.000013310 -0.000004468 -0.000006460 3 9 0.000031967 -0.000010038 -0.000016557 4 8 0.000015929 -0.000007674 0.000003953 5 7 -0.000049896 0.000068410 -0.000039070 6 7 0.000025491 0.000013524 0.000000900 7 7 0.000019668 0.000015613 0.000016160 8 7 -0.000062044 0.000008919 -0.000007628 9 7 0.000002893 -0.000009649 0.000003846 10 6 0.000019055 -0.000022726 0.000016630 11 6 -0.000024668 -0.000066793 0.000000009 12 6 -0.000004831 -0.000065413 -0.000007476 13 6 -0.000027592 0.000066610 -0.000026988 14 6 -0.000030354 -0.000007759 0.000003391 15 6 0.000026254 0.000005400 -0.000001386 16 6 0.000102993 -0.000022722 -0.000014733 17 6 0.000002495 -0.000010870 -0.000027934 18 6 0.000014273 -0.000003707 0.000032860 19 6 0.000006973 0.000007640 0.000001377 20 6 -0.000000740 0.000002046 0.000009924 21 6 -0.000000853 -0.000002002 -0.000039929 22 6 0.000038855 -0.000020131 -0.000000956 23 6 -0.000024585 0.000004023 0.000005235 24 6 0.000006841 -0.000009394 0.000018834 25 6 -0.000020469 0.000013288 0.000007905 26 6 -0.000007324 -0.000022697 0.000021501 27 6 0.000004895 0.000006598 -0.000006612 28 6 -0.000039309 0.000012748 0.000048584 29 6 0.000002461 -0.000006866 -0.000014751 30 6 0.000008126 -0.000001412 -0.000012214 31 6 -0.000000064 0.000016387 0.000044635 32 1 0.000005544 0.000003570 0.000000316 33 1 -0.000009450 0.000005880 0.000002645 34 1 -0.000000333 0.000003059 -0.000019398 35 1 -0.000003058 -0.000004314 -0.000001299 36 1 0.000008379 0.000000401 -0.000001681 37 1 -0.000000107 -0.000002925 -0.000002266 38 1 0.000005165 -0.000002049 -0.000006841 39 1 -0.000007951 0.000001713 0.000007559 40 1 -0.000009544 0.000004904 -0.000000610 41 1 0.000007508 -0.000001850 -0.000008792 42 1 -0.000002054 0.000002177 0.000002296 43 1 0.000001002 0.000000980 0.000002628 44 1 0.000007209 0.000012174 -0.000009398 45 1 0.000005940 0.000006177 0.000010037 46 1 -0.000009140 -0.000003038 -0.000004892 47 1 -0.000011711 -0.000004822 0.000001385 48 1 -0.000001672 0.000002102 0.000008503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102993 RMS 0.000021385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055289 RMS 0.000011504 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.85D-07 DEPred=-3.73D-07 R= 7.62D-01 Trust test= 7.62D-01 RLast= 6.41D-03 DXMaxT set to 6.87D-02 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00227 0.00305 0.00335 0.00723 0.00904 Eigenvalues --- 0.00936 0.01125 0.01288 0.01571 0.01621 Eigenvalues --- 0.01791 0.01866 0.02052 0.02061 0.02067 Eigenvalues --- 0.02130 0.02136 0.02149 0.02173 0.02174 Eigenvalues --- 0.02180 0.02203 0.02204 0.02210 0.02228 Eigenvalues --- 0.02234 0.02237 0.02248 0.02258 0.02260 Eigenvalues --- 0.02383 0.02466 0.02478 0.02540 0.03061 Eigenvalues --- 0.04368 0.04470 0.04824 0.05125 0.05411 Eigenvalues --- 0.05563 0.05613 0.05717 0.05938 0.06388 Eigenvalues --- 0.06909 0.08137 0.08401 0.09653 0.12716 Eigenvalues --- 0.15421 0.15621 0.15768 0.15979 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16023 0.16176 0.16743 0.18115 Eigenvalues --- 0.18900 0.19571 0.20654 0.21951 0.22038 Eigenvalues --- 0.22306 0.22641 0.22893 0.23381 0.23621 Eigenvalues --- 0.23974 0.24606 0.24876 0.24903 0.24987 Eigenvalues --- 0.25002 0.25057 0.25381 0.25512 0.25891 Eigenvalues --- 0.27149 0.27448 0.29101 0.29715 0.30539 Eigenvalues --- 0.31157 0.32351 0.33257 0.34387 0.34455 Eigenvalues --- 0.34535 0.34590 0.34739 0.34792 0.35324 Eigenvalues --- 0.35414 0.35448 0.35480 0.35484 0.35500 Eigenvalues --- 0.35665 0.35779 0.35859 0.35978 0.36066 Eigenvalues --- 0.38762 0.39256 0.40961 0.41609 0.42336 Eigenvalues --- 0.42883 0.43085 0.45360 0.46150 0.46549 Eigenvalues --- 0.46727 0.46808 0.46929 0.47385 0.47565 Eigenvalues --- 0.47842 0.48009 0.50296 0.50882 0.51903 Eigenvalues --- 0.52907 0.53572 0.54113 0.56408 0.59677 Eigenvalues --- 0.63113 0.64664 1.25865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.36205128D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96444 0.30979 -0.10628 -0.41542 0.18470 RFO-DIIS coefs: 0.23588 -0.05912 -0.10976 -0.01494 0.01070 Iteration 1 RMS(Cart)= 0.00154318 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28418 0.00003 0.00003 0.00011 0.00014 3.28431 R2 3.24100 0.00001 0.00002 0.00000 0.00002 3.24102 R3 2.56074 -0.00002 0.00005 -0.00008 -0.00002 2.56072 R4 2.53945 0.00004 -0.00006 0.00013 0.00007 2.53951 R5 2.65146 0.00001 -0.00019 0.00023 0.00004 2.65151 R6 1.84670 -0.00002 -0.00018 0.00004 -0.00014 1.84656 R7 2.55170 0.00004 0.00003 0.00001 0.00004 2.55175 R8 2.54414 -0.00005 0.00003 -0.00008 -0.00005 2.54409 R9 2.73152 -0.00000 -0.00008 0.00010 0.00002 2.73154 R10 2.49768 -0.00001 0.00001 -0.00003 -0.00002 2.49766 R11 2.56656 0.00001 -0.00003 0.00005 0.00002 2.56658 R12 2.49739 0.00004 -0.00002 0.00005 0.00003 2.49742 R13 2.46554 -0.00003 -0.00002 -0.00005 -0.00008 2.46547 R14 2.60509 0.00001 0.00001 0.00002 0.00003 2.60511 R15 2.19777 0.00001 -0.00002 0.00003 0.00001 2.19778 R16 2.04434 0.00000 0.00001 -0.00001 0.00000 2.04435 R17 2.04292 0.00001 0.00002 -0.00001 0.00001 2.04293 R18 2.93727 -0.00003 -0.00004 -0.00009 -0.00013 2.93714 R19 2.06216 0.00000 0.00004 -0.00004 0.00000 2.06216 R20 2.06235 0.00001 0.00003 -0.00003 0.00001 2.06236 R21 2.95977 0.00001 -0.00011 0.00011 -0.00000 2.95976 R22 2.88199 -0.00005 -0.00002 -0.00013 -0.00016 2.88184 R23 2.89969 -0.00000 -0.00002 0.00002 -0.00001 2.89969 R24 2.84266 -0.00000 0.00003 -0.00008 -0.00005 2.84261 R25 2.06646 0.00000 0.00004 -0.00004 0.00000 2.06646 R26 2.06434 -0.00001 -0.00000 -0.00002 -0.00002 2.06432 R27 2.06555 0.00001 0.00001 0.00002 0.00003 2.06557 R28 2.06494 -0.00001 0.00001 -0.00003 -0.00001 2.06493 R29 2.59243 -0.00001 -0.00000 -0.00000 -0.00001 2.59243 R30 2.04195 -0.00001 0.00000 -0.00002 -0.00001 2.04194 R31 2.77707 0.00001 -0.00001 0.00004 0.00003 2.77710 R32 2.70099 0.00001 0.00004 -0.00003 0.00001 2.70100 R33 2.65136 -0.00002 -0.00003 -0.00001 -0.00003 2.65133 R34 2.65017 -0.00003 -0.00003 0.00002 -0.00001 2.65015 R35 2.61762 0.00003 -0.00002 0.00006 0.00004 2.61766 R36 2.05056 -0.00000 0.00001 -0.00002 -0.00001 2.05055 R37 2.65077 -0.00004 -0.00001 -0.00004 -0.00005 2.65073 R38 2.04975 -0.00001 0.00001 -0.00003 -0.00001 2.04973 R39 2.64884 -0.00002 -0.00002 0.00000 -0.00001 2.64882 R40 2.61957 0.00002 -0.00001 0.00004 0.00002 2.61960 R41 2.04996 -0.00001 0.00001 -0.00003 -0.00002 2.04994 R42 2.04884 -0.00000 0.00001 -0.00001 -0.00001 2.04883 R43 2.63783 0.00000 -0.00001 0.00002 0.00001 2.63784 R44 2.63943 -0.00002 -0.00002 -0.00004 -0.00006 2.63937 R45 2.62059 -0.00002 0.00001 -0.00006 -0.00004 2.62055 R46 2.04610 0.00000 -0.00001 0.00001 0.00001 2.04610 R47 2.62002 -0.00000 -0.00001 0.00002 0.00001 2.62004 R48 2.62934 0.00000 0.00001 -0.00002 -0.00001 2.62933 R49 2.04878 -0.00000 -0.00001 0.00000 -0.00000 2.04877 R50 2.61838 0.00001 -0.00002 0.00005 0.00003 2.61841 R51 2.04933 -0.00000 0.00001 -0.00001 -0.00000 2.04933 A1 1.56408 -0.00001 0.00007 -0.00013 -0.00006 1.56402 A2 1.85805 -0.00000 -0.00019 0.00028 0.00009 1.85814 A3 1.91342 -0.00001 -0.00008 0.00009 0.00001 1.91343 A4 2.11009 0.00000 0.00010 -0.00015 -0.00005 2.11004 A5 2.25926 0.00000 -0.00002 0.00004 0.00003 2.25929 A6 1.78713 0.00002 0.00014 -0.00016 -0.00002 1.78711 A7 1.78471 0.00001 0.00013 -0.00015 -0.00002 1.78469 A8 1.96113 0.00002 0.00003 0.00001 0.00004 1.96117 A9 2.01094 -0.00002 -0.00016 0.00018 0.00002 2.01096 A10 2.12119 0.00002 0.00008 -0.00007 0.00001 2.12120 A11 2.15103 0.00001 0.00007 -0.00010 -0.00003 2.15100 A12 1.92858 0.00000 -0.00003 0.00004 0.00001 1.92859 A13 2.14605 -0.00000 0.00004 -0.00003 0.00001 2.14606 A14 2.20850 0.00000 -0.00001 -0.00001 -0.00002 2.20848 A15 1.96931 -0.00001 0.00000 -0.00002 -0.00001 1.96929 A16 1.89928 -0.00001 -0.00006 -0.00012 -0.00018 1.89910 A17 1.85743 0.00000 0.00007 -0.00002 0.00005 1.85748 A18 1.92815 0.00000 -0.00007 0.00006 -0.00001 1.92814 A19 1.91191 0.00001 0.00001 0.00008 0.00009 1.91199 A20 1.89524 0.00000 0.00005 0.00003 0.00007 1.89531 A21 1.91820 0.00001 0.00013 -0.00010 0.00002 1.91822 A22 1.92593 -0.00000 -0.00004 0.00005 0.00000 1.92593 A23 1.87148 -0.00001 -0.00017 0.00007 -0.00010 1.87138 A24 1.90721 -0.00001 0.00002 -0.00002 0.00000 1.90721 A25 1.91476 -0.00001 0.00008 -0.00004 0.00004 1.91480 A26 1.92608 0.00002 -0.00001 0.00004 0.00003 1.92611 A27 1.94664 0.00001 -0.00005 0.00008 0.00002 1.94667 A28 1.92854 0.00000 0.00019 -0.00027 -0.00008 1.92846 A29 1.88418 -0.00000 -0.00015 0.00021 0.00005 1.88423 A30 1.91081 -0.00000 -0.00010 0.00013 0.00003 1.91084 A31 1.90240 -0.00000 -0.00000 -0.00005 -0.00005 1.90235 A32 1.89008 -0.00000 0.00012 -0.00010 0.00002 1.89010 A33 1.92390 0.00001 -0.00009 0.00020 0.00011 1.92402 A34 1.92661 -0.00000 0.00001 -0.00008 -0.00007 1.92654 A35 1.93096 -0.00001 0.00008 -0.00009 -0.00001 1.93095 A36 1.89655 -0.00000 -0.00001 -0.00002 -0.00003 1.89653 A37 1.89549 -0.00000 -0.00003 0.00005 0.00002 1.89551 A38 1.88942 0.00000 0.00005 -0.00006 -0.00001 1.88941 A39 1.98171 -0.00001 -0.00007 0.00007 0.00001 1.98171 A40 2.14252 -0.00005 -0.00000 -0.00018 -0.00018 2.14234 A41 2.15865 0.00006 0.00007 0.00011 0.00018 2.15883 A42 1.92811 0.00002 -0.00008 0.00015 0.00006 1.92817 A43 2.10612 -0.00000 0.00006 -0.00003 0.00002 2.10614 A44 2.24867 -0.00001 0.00003 -0.00011 -0.00008 2.24859 A45 1.98966 -0.00002 0.00005 -0.00010 -0.00005 1.98961 A46 2.08856 0.00001 -0.00004 0.00007 0.00002 2.08858 A47 2.20486 0.00001 -0.00001 0.00004 0.00003 2.20489 A48 2.11546 0.00002 0.00005 0.00004 0.00009 2.11554 A49 2.09342 -0.00000 -0.00004 0.00000 -0.00004 2.09339 A50 2.07430 -0.00002 -0.00001 -0.00004 -0.00005 2.07425 A51 2.10895 0.00001 0.00000 0.00002 0.00003 2.10897 A52 2.09830 -0.00001 -0.00001 0.00001 -0.00000 2.09830 A53 2.07578 -0.00000 0.00001 -0.00003 -0.00002 2.07575 A54 2.09070 0.00001 0.00003 -0.00002 0.00001 2.09071 A55 2.09970 0.00000 0.00002 -0.00003 -0.00000 2.09970 A56 2.09275 -0.00001 -0.00005 0.00004 -0.00001 2.09274 A57 2.09415 0.00001 0.00004 -0.00001 0.00003 2.09417 A58 2.09614 0.00001 0.00003 -0.00003 -0.00000 2.09614 A59 2.09289 -0.00001 -0.00006 0.00004 -0.00002 2.09287 A60 2.09073 0.00001 0.00005 -0.00005 0.00000 2.09073 A61 2.09281 -0.00001 -0.00006 0.00004 -0.00002 2.09280 A62 2.09964 0.00000 0.00001 0.00000 0.00001 2.09965 A63 2.10876 0.00001 -0.00001 0.00004 0.00003 2.10879 A64 2.08269 -0.00001 -0.00004 -0.00005 -0.00009 2.08260 A65 2.09171 0.00001 0.00005 0.00001 0.00006 2.09177 A66 2.09960 -0.00000 -0.00002 0.00006 0.00005 2.09965 A67 2.14161 -0.00001 -0.00000 -0.00006 -0.00006 2.14155 A68 2.04189 0.00001 0.00002 -0.00001 0.00001 2.04190 A69 2.09514 -0.00000 0.00000 -0.00002 -0.00002 2.09513 A70 2.08629 0.00001 -0.00003 0.00013 0.00010 2.08638 A71 2.10176 -0.00001 0.00003 -0.00011 -0.00008 2.10168 A72 2.07037 -0.00001 0.00002 -0.00007 -0.00004 2.07033 A73 2.07621 -0.00000 -0.00001 0.00001 0.00001 2.07622 A74 2.13660 0.00001 -0.00002 0.00005 0.00004 2.13664 A75 2.06245 -0.00001 -0.00000 -0.00004 -0.00004 2.06241 A76 2.10057 0.00001 -0.00003 0.00006 0.00004 2.10061 A77 2.12017 0.00000 0.00003 -0.00003 0.00000 2.12017 A78 2.08251 0.00000 0.00002 -0.00000 0.00002 2.08253 A79 2.11958 0.00000 0.00003 -0.00002 0.00001 2.11959 A80 2.08109 -0.00000 -0.00005 0.00002 -0.00003 2.08106 A81 2.08344 0.00000 0.00003 -0.00004 -0.00001 2.08343 A82 2.05197 0.00001 -0.00001 0.00003 0.00002 2.05199 A83 2.14777 -0.00001 -0.00002 0.00002 -0.00001 2.14776 A84 3.14090 -0.00000 -0.00058 0.00055 -0.00003 3.14087 A85 3.14249 0.00001 0.00011 0.00016 0.00027 3.14276 D1 0.00093 -0.00001 -0.00005 -0.00021 -0.00026 0.00067 D2 3.11694 -0.00001 -0.00000 -0.00007 -0.00007 3.11686 D3 0.00663 0.00001 0.00017 0.00013 0.00030 0.00692 D4 -3.11139 0.00000 0.00003 -0.00009 -0.00006 -3.11145 D5 1.26561 0.00001 0.00021 0.00031 0.00052 1.26613 D6 -0.83888 0.00001 0.00013 0.00037 0.00050 -0.83838 D7 -2.93724 -0.00000 0.00027 0.00025 0.00052 -2.93671 D8 0.00189 0.00000 -0.00004 0.00013 0.00009 0.00198 D9 3.11525 -0.00001 0.00013 -0.00035 -0.00022 3.11503 D10 -0.00287 -0.00001 -0.00003 -0.00015 -0.00018 -0.00305 D11 -3.13457 0.00000 -0.00014 0.00026 0.00012 -3.13446 D12 -3.11309 0.00000 -0.00022 0.00038 0.00016 -3.11293 D13 0.03840 0.00001 -0.00033 0.00079 0.00045 0.03885 D14 -1.56661 -0.00000 0.00034 0.00012 0.00047 -1.56615 D15 2.57001 0.00001 0.00047 0.00015 0.00062 2.57064 D16 0.53069 0.00001 0.00041 0.00019 0.00060 0.53129 D17 1.54054 -0.00001 0.00055 -0.00045 0.00010 1.54063 D18 -0.60602 -0.00000 0.00068 -0.00042 0.00025 -0.60577 D19 -2.64534 -0.00000 0.00061 -0.00038 0.00023 -2.64511 D20 -0.00037 0.00000 0.00010 -0.00006 0.00003 -0.00034 D21 3.13375 -0.00000 -0.00005 0.00000 -0.00004 3.13370 D22 -0.00128 -0.00001 -0.00011 -0.00002 -0.00013 -0.00141 D23 -3.13525 -0.00000 0.00004 -0.00009 -0.00006 -3.13530 D24 0.00243 0.00001 0.00008 0.00010 0.00018 0.00261 D25 3.13369 -0.00000 0.00020 -0.00033 -0.00013 3.13357 D26 -0.00828 0.00000 -0.00008 0.00023 0.00015 -0.00812 D27 -3.12401 0.00001 -0.00013 0.00010 -0.00003 -3.12404 D28 0.01370 0.00000 0.00022 -0.00013 0.00008 0.01379 D29 3.14094 -0.00000 -0.00004 -0.00002 -0.00006 3.14089 D30 0.91725 0.00000 0.00051 0.00059 0.00110 0.91834 D31 3.03301 0.00001 0.00054 0.00057 0.00112 3.03412 D32 -1.13638 0.00002 0.00059 0.00059 0.00118 -1.13521 D33 3.04765 -0.00001 0.00038 0.00046 0.00084 3.04849 D34 -1.11978 -0.00001 0.00042 0.00044 0.00086 -1.11892 D35 0.99401 0.00000 0.00047 0.00046 0.00092 0.99494 D36 -1.14849 -0.00000 0.00040 0.00058 0.00098 -1.14751 D37 0.96727 0.00000 0.00044 0.00056 0.00100 0.96827 D38 3.08106 0.00001 0.00049 0.00058 0.00106 3.08212 D39 -1.05397 0.00001 0.00031 -0.00012 0.00018 -1.05379 D40 1.07574 0.00001 0.00028 -0.00010 0.00019 1.07592 D41 3.13968 0.00001 0.00044 -0.00024 0.00020 3.13988 D42 3.11815 -0.00000 0.00017 -0.00002 0.00015 3.11830 D43 -1.03532 -0.00000 0.00014 0.00001 0.00015 -1.03517 D44 1.02862 -0.00000 0.00030 -0.00014 0.00016 1.02878 D45 1.01125 -0.00000 0.00006 0.00002 0.00008 1.01133 D46 3.14096 0.00000 0.00003 0.00005 0.00008 3.14104 D47 -1.07828 -0.00000 0.00020 -0.00010 0.00010 -1.07819 D48 -0.01330 0.00000 0.00003 0.00011 0.00014 -0.01316 D49 -3.14068 0.00001 -0.00005 0.00026 0.00022 -3.14047 D50 2.06925 0.00000 0.00013 0.00000 0.00013 2.06938 D51 -1.05814 0.00001 0.00005 0.00016 0.00021 -1.05793 D52 -2.11156 0.00000 0.00019 -0.00002 0.00018 -2.11138 D53 1.04424 0.00001 0.00012 0.00014 0.00026 1.04449 D54 1.00632 0.00000 0.00008 0.00032 0.00040 1.00671 D55 3.10167 0.00000 0.00002 0.00037 0.00039 3.10206 D56 -1.09051 -0.00000 0.00013 0.00018 0.00031 -1.09020 D57 -1.13359 -0.00000 -0.00006 0.00051 0.00046 -1.13314 D58 0.96176 0.00000 -0.00012 0.00057 0.00044 0.96220 D59 3.05277 -0.00000 -0.00001 0.00038 0.00037 3.05314 D60 3.08505 0.00000 -0.00014 0.00059 0.00044 3.08549 D61 -1.10279 0.00000 -0.00021 0.00064 0.00043 -1.10235 D62 0.98822 -0.00000 -0.00010 0.00046 0.00036 0.98858 D63 2.36330 -0.00001 -0.00138 0.00005 -0.00133 2.36197 D64 -0.80648 -0.00001 -0.00132 0.00020 -0.00112 -0.80761 D65 -1.76923 -0.00000 -0.00138 0.00005 -0.00133 -1.77056 D66 1.34417 -0.00000 -0.00133 0.00020 -0.00112 1.34305 D67 0.30297 -0.00000 -0.00137 0.00001 -0.00136 0.30161 D68 -2.86682 -0.00000 -0.00132 0.00016 -0.00116 -2.86797 D69 -0.01273 -0.00001 -0.00025 -0.00003 -0.00028 -0.01301 D70 -3.13884 -0.00001 0.00003 -0.00015 -0.00013 -3.13897 D71 3.10284 0.00000 -0.00010 0.00021 0.00011 3.10295 D72 -0.02328 0.00000 0.00018 0.00009 0.00026 -0.02301 D73 2.86605 0.00001 0.00052 0.00046 0.00097 2.86702 D74 -0.27710 0.00001 0.00043 0.00052 0.00095 -0.27615 D75 -0.29182 0.00000 0.00023 0.00059 0.00081 -0.29101 D76 2.84822 0.00000 0.00014 0.00065 0.00079 2.84901 D77 3.12928 0.00000 -0.00009 0.00011 0.00002 3.12930 D78 -0.03159 0.00000 -0.00011 0.00015 0.00004 -0.03155 D79 -0.01078 0.00000 -0.00001 0.00004 0.00004 -0.01074 D80 3.11154 0.00000 -0.00002 0.00008 0.00006 3.11160 D81 -3.13247 0.00000 0.00009 -0.00008 0.00001 -3.13246 D82 0.00089 0.00000 0.00012 -0.00006 0.00006 0.00095 D83 0.00760 -0.00000 0.00001 -0.00001 -0.00000 0.00760 D84 3.14097 -0.00000 0.00004 0.00000 0.00004 3.14101 D85 0.00643 -0.00000 -0.00001 -0.00003 -0.00004 0.00639 D86 3.13841 -0.00000 0.00000 -0.00003 -0.00003 3.13838 D87 -3.11614 -0.00000 0.00000 -0.00006 -0.00006 -3.11620 D88 0.01585 -0.00000 0.00002 -0.00007 -0.00005 0.01579 D89 3.13947 -0.00000 0.00006 -0.00007 -0.00001 3.13947 D90 0.00122 -0.00000 0.00003 -0.00002 0.00001 0.00123 D91 0.00745 -0.00000 0.00004 -0.00006 -0.00002 0.00744 D92 -3.13080 -0.00000 0.00001 -0.00001 -0.00000 -3.13080 D93 3.14059 0.00000 -0.00006 0.00010 0.00004 3.14063 D94 0.00248 0.00000 -0.00006 0.00006 0.00001 0.00249 D95 -0.00434 0.00000 -0.00003 0.00005 0.00003 -0.00432 D96 3.14074 0.00000 -0.00003 0.00002 -0.00001 3.14073 D97 -0.00014 -0.00000 0.00001 -0.00003 -0.00003 -0.00016 D98 -3.13346 -0.00000 -0.00002 -0.00005 -0.00007 -3.13353 D99 3.13795 0.00000 0.00001 -0.00000 0.00001 3.13796 D100 0.00463 0.00000 -0.00002 -0.00001 -0.00004 0.00459 D101 -3.12805 0.00000 -0.00008 0.00003 -0.00005 -3.12810 D102 0.01250 0.00000 -0.00017 0.00016 -0.00001 0.01249 D103 0.00013 -0.00001 -0.00001 -0.00011 -0.00013 0.00000 D104 3.14068 -0.00000 -0.00010 0.00002 -0.00009 3.14060 D105 -0.01106 -0.00000 0.00011 -0.00020 -0.00010 -0.01115 D106 3.12815 0.00000 0.00007 0.00007 0.00013 3.12829 D107 -3.13888 0.00000 0.00003 -0.00006 -0.00002 -3.13891 D108 0.00033 0.00001 -0.00001 0.00021 0.00021 0.00054 D109 3.14120 0.00000 -0.00000 0.00002 0.00002 3.14122 D110 -0.00048 -0.00000 0.00004 -0.00009 -0.00005 -0.00053 D111 0.00066 -0.00000 0.00009 -0.00011 -0.00002 0.00063 D112 -3.14102 -0.00000 0.00013 -0.00023 -0.00010 -3.14112 D113 -3.14132 0.00000 -0.00000 0.00009 0.00009 -3.14123 D114 0.00001 -0.00000 0.00002 -0.00003 -0.00001 -0.00000 D115 0.00036 0.00000 -0.00005 0.00021 0.00016 0.00052 D116 -3.14150 0.00000 -0.00003 0.00009 0.00006 -3.14144 D117 0.00009 -0.00000 0.00003 -0.00011 -0.00008 0.00001 D118 -3.14072 -0.00000 0.00003 -0.00011 -0.00008 -3.14079 D119 -3.14123 0.00000 0.00001 0.00001 0.00002 -3.14121 D120 0.00115 0.00000 0.00001 0.00001 0.00002 0.00117 D121 3.13881 0.00000 -0.00004 0.00016 0.00012 3.13893 D122 -0.00044 -0.00000 -0.00000 -0.00010 -0.00011 -0.00055 D123 -0.00355 0.00000 -0.00004 0.00016 0.00012 -0.00343 D124 3.14038 -0.00000 -0.00000 -0.00011 -0.00011 3.14028 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.008100 0.000006 NO RMS Displacement 0.001543 0.000004 NO Predicted change in Energy=-1.170725D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965009 7.976168 6.694705 2 9 0 -2.003037 10.812718 2.790725 3 9 0 2.382518 9.359949 -0.049299 4 8 0 1.084546 8.430619 4.470810 5 7 0 1.112663 11.208084 5.094598 6 7 0 2.114415 10.935829 5.958166 7 7 0 2.698533 12.629761 4.575891 8 7 0 -0.487482 7.380532 6.491422 9 7 0 3.763938 4.203410 11.977662 10 6 0 3.038365 11.813076 5.606514 11 6 0 1.478918 12.215502 4.280091 12 6 0 -0.110778 10.438464 5.110577 13 6 0 -0.054154 9.196359 4.177988 14 6 0 -1.351279 8.341266 4.376449 15 6 0 -1.364532 7.115456 3.453550 16 6 0 -1.472955 7.893340 5.807293 17 6 0 -2.183215 7.276953 8.051681 18 6 0 -0.862921 7.031723 7.771198 19 6 0 2.980634 4.686059 11.266262 20 6 0 0.124856 6.437065 8.682429 21 6 0 -0.108773 6.369630 10.064219 22 6 0 0.821366 5.794359 10.914333 23 6 0 2.016774 5.278218 10.392627 24 6 0 2.265799 5.347821 9.014987 25 6 0 1.326028 5.922464 8.173410 26 6 0 0.066535 9.648117 2.726444 27 6 0 1.183326 9.291970 1.968534 28 6 0 1.295165 9.719125 0.653975 29 6 0 0.327731 10.501016 0.041603 30 6 0 -0.791044 10.863686 0.785075 31 6 0 -0.900542 10.436343 2.098574 32 1 0 3.989840 11.868614 6.118322 33 1 0 0.834029 12.611965 3.508305 34 1 0 0.911116 7.992667 5.326938 35 1 0 -2.211494 8.973823 4.140450 36 1 0 -2.733479 7.068386 8.957933 37 1 0 -1.018024 6.785929 10.485416 38 1 0 0.633221 5.749479 11.981620 39 1 0 3.190648 4.949366 8.611698 40 1 0 1.514338 5.970049 7.106754 41 1 0 1.958977 8.682350 2.414720 42 1 0 0.449327 10.816182 -0.988590 43 1 0 -1.580231 11.473261 0.358874 44 1 0 -0.939854 11.089733 4.828968 45 1 0 -0.257917 10.114167 6.142194 46 1 0 -0.481757 6.497607 3.633234 47 1 0 -2.257164 6.511455 3.635650 48 1 0 -1.367327 7.422894 2.404980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920616 0.000000 3 F 8.717366 5.423040 0.000000 4 O 4.642320 4.246204 4.793722 0.000000 5 N 5.443622 3.895091 5.611400 2.846790 0.000000 6 N 5.924747 5.196273 6.216503 3.090135 1.350326 7 N 7.630269 5.347262 5.673086 4.499865 2.192078 8 N 2.556217 5.269912 7.411884 2.767098 4.377412 9 N 9.349977 12.701999 13.158495 9.022265 10.172084 10 C 7.207393 5.860471 6.199692 4.067953 2.082403 11 C 6.599303 4.038567 5.264436 3.810150 1.346276 12 C 4.088888 3.017022 5.831297 2.422714 1.445467 13 C 4.036806 2.887085 4.882017 1.403118 2.499734 14 C 2.848110 3.007887 5.879302 2.439290 3.847777 15 C 3.715835 3.810089 5.598936 2.960145 5.057582 16 C 1.737983 4.231246 7.163468 2.935246 4.263905 17 C 1.715076 6.341274 9.529462 4.983156 5.921227 18 C 2.543538 6.356170 8.781439 4.079473 5.339391 19 C 8.189910 11.584803 12.257443 7.987180 9.171454 20 C 3.983359 7.641102 9.480683 4.757415 6.050695 21 C 4.700284 8.731150 10.836594 6.079302 7.042703 22 C 6.074717 9.957619 11.634081 6.966930 7.953777 23 C 6.765480 10.226362 11.217313 6.773079 8.003114 24 C 6.297084 9.318235 9.913227 5.616809 7.144358 25 C 4.981693 7.998159 8.974709 4.478661 6.120652 26 C 5.266191 2.375617 3.626509 2.358276 3.022588 27 C 6.424695 3.625132 2.348261 2.648220 3.667256 28 C 7.594564 4.079189 1.343852 4.033961 4.687157 29 C 7.840967 3.617639 2.352115 4.947442 5.162250 30 C 6.927309 2.343962 3.609556 4.798156 4.723844 31 C 5.607041 1.355075 4.068226 3.686598 3.691170 32 H 7.990825 6.935589 6.849557 4.793207 3.124493 33 H 6.787963 3.435280 5.062605 4.298003 2.136551 34 H 4.110402 4.783027 5.739199 0.977157 3.230094 35 H 2.843821 2.290578 6.229609 3.356797 4.117322 36 H 2.449464 7.251759 10.609189 6.047087 6.845089 37 H 4.424580 8.740340 11.365275 6.580372 7.290829 38 H 6.771770 10.819371 12.682214 7.987770 8.800983 39 H 7.122395 9.758944 9.752906 5.805320 7.473926 40 H 4.925327 7.379124 7.965817 3.631436 5.625577 41 H 6.562210 4.514134 2.590350 2.248445 3.778536 42 H 8.874479 4.505255 2.596171 5.991616 6.131784 43 H 7.368176 2.555187 4.509553 5.767732 5.454272 44 H 4.156502 2.315498 6.150430 3.361154 2.073015 45 H 3.493516 3.842624 6.773132 2.725815 2.042694 46 H 4.210141 4.652344 5.473401 2.625143 5.183276 47 H 3.464714 4.390825 6.574147 3.943059 5.961760 48 H 4.610904 3.470423 4.882315 3.360780 5.264224 6 7 8 9 10 6 N 0.000000 7 N 2.263025 0.000000 8 N 4.437834 6.432290 0.000000 9 N 9.180454 11.266086 7.633315 0.000000 10 C 1.321705 1.358176 5.732549 9.951131 0.000000 11 C 2.203941 1.321577 5.668656 11.343172 2.086437 12 C 2.432542 3.602762 3.376329 10.052173 3.471687 13 C 3.301133 4.418581 2.972706 10.017099 4.295529 14 C 4.609189 5.901859 2.478360 10.053146 5.730227 15 C 5.742075 6.940872 3.173034 10.365409 6.788843 16 C 4.706244 6.430501 1.304669 8.894610 5.979687 17 C 6.019950 8.035242 2.306652 7.760711 7.336222 18 C 5.233895 7.364235 1.378567 6.863055 6.539665 19 C 8.245353 10.389564 6.487458 1.163016 9.101124 20 C 5.623063 7.863647 2.462843 5.393580 6.844800 21 C 6.530881 8.785895 3.732321 4.832356 7.707575 22 C 7.257429 9.509065 4.877619 3.510060 8.325442 23 C 7.189057 9.399170 5.090228 2.592321 8.164245 24 C 6.371256 8.539290 4.252158 3.511629 7.349427 25 C 5.537390 7.733934 2.871213 4.834345 6.649839 26 C 4.036837 4.386122 4.429892 11.353443 4.670506 27 C 4.414336 4.498334 5.186686 11.521095 4.799171 28 C 5.503270 5.081600 6.536256 12.835258 5.652523 29 C 6.195726 5.541843 7.211252 13.926122 6.327501 30 C 5.933614 5.446692 6.692303 13.797868 6.229927 31 C 4.922997 4.888917 5.367096 12.577886 5.451240 32 H 2.100704 2.150793 6.350473 9.650817 1.081821 33 H 3.232745 2.148588 6.165491 12.288946 3.146395 34 H 3.241694 5.026088 1.920107 8.168794 4.381652 35 H 5.085966 6.137088 3.322328 10.949179 6.145870 36 H 6.888961 8.924008 3.350464 7.716429 8.188911 37 H 6.894189 9.104156 4.072715 5.635900 8.095072 38 H 8.085429 10.317394 5.835973 3.491667 9.121070 39 H 6.636057 8.690131 4.892318 3.494972 7.494321 40 H 5.132087 7.222142 2.524951 5.648669 6.222085 41 H 4.202183 4.560664 4.929442 10.713013 4.599356 42 H 7.144526 6.269883 8.284436 14.927796 7.154880 43 H 6.729882 6.117887 7.453367 14.710783 6.998902 44 H 3.259959 3.958988 4.089813 10.984122 4.117527 45 H 2.517331 4.185942 2.765398 9.228492 3.746828 46 H 5.642981 6.971811 2.991460 9.639437 6.673778 47 H 6.639268 7.929479 3.470231 10.543715 7.748169 48 H 6.090022 6.953813 4.180303 11.328336 6.995258 11 12 13 14 15 11 C 0.000000 12 C 2.524818 0.000000 13 C 3.387619 1.554269 0.000000 14 C 4.798855 2.544804 1.566239 0.000000 15 C 5.897360 3.919186 2.563603 1.534447 0.000000 16 C 5.452247 2.969613 2.522992 1.504247 2.481323 17 C 7.212862 4.789597 4.818974 3.915637 4.673235 18 C 6.674100 4.387540 4.272108 3.671201 4.347494 19 C 10.380475 8.974378 8.932881 8.921633 9.263957 20 C 7.389479 5.368878 5.285426 4.934209 5.479020 21 C 8.375627 6.410459 6.530014 6.146698 6.770090 22 C 9.256167 7.491341 7.597267 7.345138 7.885856 23 C 9.261658 7.684704 7.632975 7.544564 7.934700 24 C 8.378751 6.841578 6.602271 6.600000 6.872657 25 C 7.401597 5.642660 5.346651 5.237890 5.562321 26 C 3.316642 2.517971 1.525003 2.537828 2.998501 27 C 3.738678 3.586305 2.534203 3.622998 3.665251 28 C 4.406175 4.728152 3.809543 4.770637 4.657328 29 C 4.714814 5.088290 4.354038 5.125864 5.095798 30 C 4.381241 4.399266 3.851604 4.424300 4.636689 31 C 3.685953 3.113822 2.564741 3.127495 3.616565 32 H 3.131158 4.458244 5.221085 6.633540 7.639557 33 H 1.081073 2.860776 3.592174 4.875255 5.920159 34 H 4.387553 2.659512 1.923722 2.478585 3.075330 35 H 4.913973 2.738490 2.169112 1.093523 2.154693 36 H 8.131377 5.747881 5.878343 4.951837 5.672253 37 H 8.615164 6.561479 6.820767 6.312655 7.048105 38 H 10.091492 8.351728 8.558629 8.276124 8.864811 39 H 8.630735 7.299826 6.944312 7.076117 7.214437 40 H 6.855433 5.156788 4.631081 4.614000 4.790172 41 H 4.024082 3.825633 2.725072 3.862967 3.818382 42 H 5.547715 6.136466 5.437909 6.176652 6.059544 43 H 5.028445 5.080234 4.700939 5.099286 5.349207 44 H 2.723799 1.091248 2.189316 2.815690 4.226938 45 H 3.301460 1.091354 2.177612 2.730654 4.176801 46 H 6.079227 4.224988 2.786192 2.169682 1.092390 47 H 6.849071 4.712089 3.515123 2.172008 1.093055 48 H 5.881007 4.241796 2.830752 2.174937 1.092715 16 17 18 19 20 16 C 0.000000 17 C 2.433450 0.000000 18 C 2.229674 1.371854 0.000000 19 C 7.740895 6.611475 5.700047 0.000000 20 C 3.597241 2.535832 1.469579 4.230566 0.000000 21 C 4.722722 3.029332 2.503008 3.718031 1.403023 22 C 5.979254 4.406855 3.774545 2.452473 2.424787 23 C 6.327903 5.207195 4.270751 1.429306 2.801261 24 C 5.545020 4.944010 3.764496 2.452990 2.425013 25 C 4.161390 3.763541 2.486710 3.719161 1.402401 26 C 3.865347 6.248355 5.758381 10.297694 6.766684 27 C 4.873199 7.238685 6.554902 10.530550 7.372057 28 C 6.128023 8.531669 7.907865 11.865631 8.752006 29 C 6.579181 8.992262 8.555716 12.916834 9.550954 30 C 5.874576 8.222309 7.968376 12.737501 9.099563 31 C 4.533114 6.860501 6.616004 11.496773 7.771281 32 H 6.763259 7.932707 7.048177 8.894318 7.142442 33 H 5.733494 7.629442 7.224334 11.296628 8.087267 34 H 2.434010 4.184657 3.169389 7.105782 3.781193 35 H 2.119257 4.263554 4.332751 9.804097 5.702915 36 H 3.492277 1.080547 2.215552 6.607190 2.940161 37 H 4.828887 2.742597 2.729734 4.583497 2.163017 38 H 6.866908 5.070494 4.648682 2.674500 3.408207 39 H 6.187153 5.883000 4.634013 2.675845 3.408421 40 H 3.783063 4.033954 2.687006 4.593491 2.152096 41 H 4.889811 7.135000 6.275311 9.765446 6.905757 42 H 7.643441 10.058972 9.632134 13.934393 10.621231 43 H 6.520170 8.783614 8.670890 13.632268 9.876850 44 H 3.385003 5.144814 5.012991 9.890198 6.134337 45 H 2.553537 3.924626 3.538523 8.136870 4.485576 46 H 2.767143 4.798439 4.189668 8.575137 5.085864 47 H 2.690840 4.482498 4.395151 9.433602 5.581176 48 H 3.436307 5.707206 5.404048 10.242917 6.527237 21 22 23 24 25 21 C 0.000000 22 C 1.385204 0.000000 23 C 2.411842 1.402704 0.000000 24 C 2.789906 2.427612 1.401696 0.000000 25 C 2.415320 2.789938 2.411868 1.386231 0.000000 26 C 8.038791 9.080900 9.037136 7.929381 6.718352 27 C 8.703430 9.612055 9.368574 8.147426 7.062182 28 C 10.086766 10.995600 10.727708 9.484564 8.423627 29 C 10.849503 11.858016 11.716406 10.527732 9.385415 30 C 10.332693 11.441146 11.462389 10.368245 9.137022 31 C 8.978672 10.110914 10.193542 9.151805 7.889001 32 H 7.912494 8.362866 8.099135 7.340554 6.831983 33 H 9.101408 10.066239 10.128012 9.227205 8.170355 34 H 5.110406 6.004964 5.852514 4.736252 3.544051 35 H 6.803991 8.074201 8.403896 7.546864 6.171678 36 H 2.932782 4.252948 5.275221 5.287379 4.290479 37 H 1.085104 2.133199 3.389956 3.874766 3.403751 38 H 2.147456 1.084673 2.158983 3.409920 3.874580 39 H 3.874680 3.410225 2.158201 1.084783 2.148447 40 H 3.397168 3.874111 3.395296 2.143179 1.084196 41 H 8.254641 9.048650 8.674010 7.401132 6.417173 42 H 11.926771 12.924267 12.753746 11.544439 10.423978 43 H 11.063723 12.224374 12.328553 11.280127 10.016220 44 H 7.097740 8.256788 8.571444 7.795417 6.558977 45 H 5.424581 6.526784 6.828382 6.110658 4.919867 46 H 6.443063 7.430147 7.308828 6.150962 4.920577 47 H 6.779543 7.935414 8.089757 7.123799 5.811836 48 H 7.833087 8.935971 8.936122 7.822897 6.540660 26 27 28 29 30 26 C 0.000000 27 C 1.395884 0.000000 28 C 2.410332 1.386736 0.000000 29 C 2.829139 2.430411 1.386463 0.000000 30 C 2.445805 2.787294 2.383165 1.391380 0.000000 31 C 1.396695 2.380968 2.724408 2.396657 1.385602 32 H 5.641611 5.633503 6.460701 7.225502 7.232583 33 H 3.159866 3.676312 4.090033 4.090289 3.621232 34 H 3.196311 3.611255 4.996472 5.879364 5.636366 35 H 2.764688 4.042677 5.000764 5.057719 4.104607 36 H 7.302502 8.314889 9.602713 10.032691 9.218078 37 H 8.340865 9.146773 10.517210 11.166295 10.525029 38 H 10.058767 10.635495 12.021306 12.854355 12.391379 39 H 8.153194 8.186524 9.469362 10.604887 10.587213 40 H 5.900122 6.127481 7.466054 8.476677 8.320222 41 H 2.147374 1.082752 2.148435 3.405905 3.869960 42 H 3.913103 3.406840 2.148719 1.084164 2.164870 43 H 3.412972 3.871213 3.381121 2.164773 1.084456 44 H 2.740745 3.990229 4.929953 4.987206 4.052939 45 H 3.462632 4.491395 5.717400 6.140834 5.435506 46 H 3.323944 3.654065 4.734091 5.438967 5.222099 47 H 4.008102 4.727315 5.639023 5.959484 5.405294 48 H 2.666630 3.192140 3.927793 4.234809 3.846459 31 32 33 34 35 31 C 0.000000 32 H 6.490424 0.000000 33 H 3.119199 4.162200 0.000000 34 H 4.435762 5.012763 4.965006 0.000000 35 H 2.833164 7.123787 4.786533 3.481539 0.000000 36 H 7.858345 8.735479 8.553176 5.226996 5.206851 37 H 9.147592 8.365638 9.276469 5.638058 6.816879 38 H 11.045077 9.115316 10.905554 7.028080 8.942748 39 H 9.448044 7.398083 9.503353 5.024699 8.085261 40 H 7.131710 6.472880 7.584636 2.760907 5.630581 41 H 3.369464 5.290875 4.231231 3.170913 4.522823 42 H 3.390723 8.009434 4.857457 6.933352 6.064759 43 H 2.136290 8.022047 4.128463 6.557668 4.576680 44 H 2.807759 5.154704 2.684772 3.642235 2.562850 45 H 4.107021 4.595878 3.790609 2.555786 3.020567 46 H 4.247847 7.417450 6.255580 2.654041 3.062826 47 H 4.428066 8.595806 6.840169 3.884900 2.513993 48 H 3.064743 7.890030 5.743670 3.748837 2.475853 36 37 38 39 40 36 H 0.000000 37 H 2.314254 0.000000 38 H 4.713477 2.457532 0.000000 39 H 6.301222 4.959507 4.305461 0.000000 40 H 4.762054 4.300451 4.958764 2.473189 0.000000 41 H 8.212043 8.808807 10.093807 7.338578 5.437781 42 H 11.095474 12.249443 13.925934 11.580151 9.494938 43 H 9.730196 11.172914 13.143412 11.551260 9.240973 44 H 6.036279 7.108040 9.063846 8.311089 6.117396 45 H 4.830483 5.524356 7.344626 6.683280 4.609228 46 H 5.809343 6.879180 8.455674 6.377203 4.040799 47 H 5.372499 6.966355 8.865109 7.541872 5.154214 48 H 6.703226 8.113025 9.925449 8.088067 5.702756 41 42 43 44 45 41 H 0.000000 42 H 4.291246 0.000000 43 H 4.953956 2.523196 0.000000 44 H 4.475188 5.987373 4.531988 0.000000 45 H 4.567142 7.200076 6.086250 1.772379 0.000000 46 H 3.495005 6.393611 6.056832 4.767311 4.407323 47 H 4.896866 6.873089 5.984565 4.911205 4.822788 48 H 3.556771 5.131369 4.542835 4.416351 4.737141 46 47 48 46 H 0.000000 47 H 1.775463 0.000000 48 H 1.774541 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296665 0.0722183 0.0655173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2505999358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.001933 0.000349 -0.000135 Rot= 1.000000 -0.000004 -0.000016 0.000050 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2238. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3146 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3643 727. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610619 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011221 -0.000007058 0.000005803 2 9 0.000006527 0.000004579 -0.000004841 3 9 0.000009836 -0.000001204 -0.000007093 4 8 0.000011731 0.000004979 -0.000020087 5 7 -0.000029367 0.000019099 -0.000011098 6 7 0.000015111 0.000019465 -0.000007694 7 7 0.000014651 -0.000008160 0.000004582 8 7 -0.000021829 0.000005482 -0.000013983 9 7 -0.000001105 0.000005003 -0.000004482 10 6 0.000023767 -0.000002225 0.000018956 11 6 -0.000018249 -0.000022771 0.000011605 12 6 0.000003010 -0.000024289 -0.000012325 13 6 -0.000013069 0.000034496 -0.000017746 14 6 -0.000004222 -0.000019105 -0.000001284 15 6 0.000006993 0.000000630 0.000004076 16 6 0.000032936 0.000001590 0.000005817 17 6 0.000002382 0.000015950 -0.000010372 18 6 0.000003193 -0.000015936 0.000017437 19 6 0.000003075 -0.000014530 0.000008753 20 6 0.000002118 0.000001126 -0.000004459 21 6 -0.000001629 -0.000002822 -0.000019579 22 6 0.000014734 -0.000006356 -0.000004947 23 6 -0.000008072 0.000006708 0.000000935 24 6 -0.000002461 0.000000376 0.000004591 25 6 -0.000009545 0.000007593 0.000006088 26 6 0.000001095 -0.000008680 0.000002093 27 6 0.000004387 0.000002537 -0.000002329 28 6 -0.000019255 0.000004205 0.000017082 29 6 0.000008626 0.000000379 -0.000004226 30 6 0.000000520 0.000001212 -0.000002532 31 6 -0.000012375 0.000003547 0.000005525 32 1 0.000004200 0.000002775 0.000000692 33 1 -0.000003841 0.000003064 0.000001985 34 1 -0.000006075 -0.000015570 0.000028356 35 1 0.000003094 -0.000000347 0.000002581 36 1 0.000001007 0.000000901 0.000000613 37 1 -0.000001008 -0.000002841 0.000000906 38 1 0.000001626 -0.000001727 -0.000002104 39 1 -0.000002534 0.000000088 0.000002269 40 1 -0.000002202 -0.000001139 -0.000001101 41 1 0.000000123 0.000000640 -0.000002954 42 1 -0.000000789 0.000000952 0.000001690 43 1 0.000000335 0.000001102 -0.000000375 44 1 -0.000002090 0.000003141 -0.000003155 45 1 0.000003512 0.000002531 0.000005162 46 1 -0.000002498 0.000000285 -0.000002729 47 1 -0.000004551 -0.000002641 -0.000000445 48 1 -0.000000602 0.000002965 0.000004341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034496 RMS 0.000010100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032960 RMS 0.000005946 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.24D-07 DEPred=-1.17D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.18D-03 DXMaxT set to 6.87D-02 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00296 0.00325 0.00716 0.00888 Eigenvalues --- 0.00934 0.01073 0.01294 0.01548 0.01606 Eigenvalues --- 0.01791 0.01870 0.02055 0.02060 0.02067 Eigenvalues --- 0.02130 0.02136 0.02151 0.02173 0.02174 Eigenvalues --- 0.02178 0.02203 0.02204 0.02209 0.02228 Eigenvalues --- 0.02228 0.02236 0.02250 0.02259 0.02262 Eigenvalues --- 0.02382 0.02453 0.02487 0.02610 0.03074 Eigenvalues --- 0.04413 0.04588 0.04821 0.05125 0.05438 Eigenvalues --- 0.05551 0.05610 0.05673 0.05953 0.06579 Eigenvalues --- 0.06991 0.08217 0.08403 0.09628 0.12710 Eigenvalues --- 0.15350 0.15514 0.15757 0.15981 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16018 0.16034 0.16136 0.16789 0.18145 Eigenvalues --- 0.18858 0.19589 0.20394 0.21766 0.22063 Eigenvalues --- 0.22414 0.22664 0.22909 0.23377 0.23648 Eigenvalues --- 0.23969 0.24589 0.24896 0.24975 0.25006 Eigenvalues --- 0.25048 0.25082 0.25205 0.25830 0.26213 Eigenvalues --- 0.27147 0.27398 0.29098 0.29646 0.30631 Eigenvalues --- 0.30935 0.32690 0.33665 0.34394 0.34458 Eigenvalues --- 0.34532 0.34589 0.34702 0.34794 0.35323 Eigenvalues --- 0.35414 0.35447 0.35448 0.35486 0.35493 Eigenvalues --- 0.35667 0.35828 0.35868 0.35967 0.36267 Eigenvalues --- 0.38808 0.39409 0.40990 0.41622 0.42335 Eigenvalues --- 0.42933 0.43377 0.45366 0.46304 0.46405 Eigenvalues --- 0.46680 0.46784 0.46878 0.47396 0.47588 Eigenvalues --- 0.47802 0.48004 0.49966 0.50867 0.51975 Eigenvalues --- 0.53263 0.54038 0.55387 0.56115 0.59495 Eigenvalues --- 0.63148 0.65175 1.25964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.60995270D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09632 0.11799 -0.11292 -0.05945 -0.20508 RFO-DIIS coefs: 0.03161 0.10329 0.01349 -0.00226 0.01700 Iteration 1 RMS(Cart)= 0.00037821 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28431 0.00001 0.00008 -0.00001 0.00007 3.28438 R2 3.24102 -0.00001 0.00001 -0.00001 -0.00001 3.24102 R3 2.56072 -0.00001 -0.00001 -0.00001 -0.00001 2.56071 R4 2.53951 0.00001 0.00003 0.00001 0.00003 2.53954 R5 2.65151 0.00001 -0.00000 0.00004 0.00003 2.65154 R6 1.84656 0.00003 -0.00012 0.00012 -0.00001 1.84655 R7 2.55175 0.00003 0.00000 0.00004 0.00004 2.55179 R8 2.54409 -0.00002 0.00001 -0.00005 -0.00004 2.54406 R9 2.73154 0.00001 0.00003 -0.00000 0.00003 2.73157 R10 2.49766 -0.00000 -0.00001 0.00001 -0.00001 2.49765 R11 2.56658 -0.00000 0.00001 -0.00001 0.00000 2.56658 R12 2.49742 0.00003 -0.00002 0.00005 0.00003 2.49745 R13 2.46547 -0.00002 -0.00004 -0.00001 -0.00005 2.46542 R14 2.60511 0.00001 0.00002 -0.00000 0.00002 2.60513 R15 2.19778 -0.00001 0.00001 -0.00001 0.00000 2.19778 R16 2.04435 0.00000 -0.00001 0.00001 0.00001 2.04435 R17 2.04293 0.00000 -0.00001 0.00001 0.00001 2.04294 R18 2.93714 -0.00000 -0.00004 0.00000 -0.00004 2.93710 R19 2.06216 0.00000 0.00000 0.00000 0.00001 2.06217 R20 2.06236 0.00000 -0.00001 0.00001 0.00001 2.06236 R21 2.95976 0.00001 -0.00003 0.00005 0.00002 2.95979 R22 2.88184 0.00000 -0.00006 0.00003 -0.00003 2.88180 R23 2.89969 -0.00000 -0.00001 -0.00000 -0.00001 2.89968 R24 2.84261 -0.00000 -0.00001 -0.00001 -0.00002 2.84260 R25 2.06646 -0.00000 -0.00001 -0.00000 -0.00001 2.06645 R26 2.06432 -0.00000 -0.00000 -0.00001 -0.00001 2.06431 R27 2.06557 0.00001 -0.00000 0.00002 0.00001 2.06559 R28 2.06493 -0.00000 0.00001 -0.00001 -0.00001 2.06492 R29 2.59243 -0.00000 -0.00000 -0.00000 -0.00000 2.59243 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77710 -0.00001 0.00002 -0.00002 -0.00001 2.77710 R32 2.70100 0.00001 -0.00001 0.00002 0.00001 2.70101 R33 2.65133 -0.00001 0.00001 -0.00003 -0.00002 2.65131 R34 2.65015 -0.00001 0.00003 -0.00004 -0.00001 2.65014 R35 2.61766 0.00001 -0.00000 0.00002 0.00002 2.61767 R36 2.05055 0.00000 -0.00000 0.00000 -0.00000 2.05055 R37 2.65073 -0.00002 0.00001 -0.00004 -0.00003 2.65070 R38 2.04973 -0.00000 -0.00000 -0.00001 -0.00001 2.04973 R39 2.64882 -0.00001 0.00001 -0.00002 -0.00001 2.64881 R40 2.61960 0.00000 -0.00001 0.00001 0.00001 2.61960 R41 2.04994 -0.00000 0.00000 -0.00001 -0.00001 2.04993 R42 2.04883 0.00000 -0.00000 0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00001 -0.00000 0.00000 2.63784 R44 2.63937 0.00001 -0.00003 0.00003 0.00000 2.63937 R45 2.62055 -0.00001 -0.00001 -0.00001 -0.00002 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62004 -0.00001 0.00001 -0.00001 -0.00000 2.62003 R48 2.62933 -0.00000 -0.00001 0.00000 -0.00001 2.62932 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61841 0.00000 0.00001 0.00001 0.00002 2.61842 R51 2.04933 0.00000 -0.00000 0.00000 0.00000 2.04933 A1 1.56402 -0.00000 -0.00000 -0.00002 -0.00002 1.56400 A2 1.85814 0.00000 -0.00005 0.00008 0.00003 1.85817 A3 1.91343 -0.00002 0.00005 -0.00009 -0.00004 1.91339 A4 2.11004 0.00001 -0.00008 0.00009 0.00001 2.11005 A5 2.25929 0.00000 0.00003 -0.00000 0.00003 2.25931 A6 1.78711 0.00002 -0.00009 0.00015 0.00006 1.78717 A7 1.78469 0.00001 -0.00006 0.00009 0.00002 1.78471 A8 1.96117 0.00001 0.00000 0.00001 0.00002 1.96119 A9 2.01096 -0.00002 0.00010 -0.00015 -0.00005 2.01090 A10 2.12120 0.00001 -0.00005 0.00010 0.00005 2.12125 A11 2.15100 0.00001 -0.00005 0.00005 0.00001 2.15101 A12 1.92859 0.00000 0.00000 0.00001 0.00001 1.92860 A13 2.14606 -0.00000 0.00003 -0.00004 -0.00000 2.14606 A14 2.20848 -0.00000 -0.00004 0.00003 -0.00001 2.20847 A15 1.96929 0.00002 0.00004 0.00002 0.00006 1.96936 A16 1.89910 -0.00000 -0.00001 -0.00003 -0.00004 1.89906 A17 1.85748 -0.00001 -0.00002 -0.00003 -0.00005 1.85744 A18 1.92814 -0.00001 0.00004 -0.00005 -0.00001 1.92812 A19 1.91199 0.00000 -0.00006 0.00008 0.00001 1.91201 A20 1.89531 0.00000 0.00001 0.00001 0.00002 1.89533 A21 1.91822 0.00000 0.00001 -0.00005 -0.00003 1.91819 A22 1.92593 -0.00001 -0.00002 -0.00005 -0.00008 1.92585 A23 1.87138 0.00000 -0.00008 0.00007 -0.00000 1.87138 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91480 -0.00000 0.00008 -0.00001 0.00007 1.91487 A26 1.92611 0.00001 0.00000 0.00003 0.00004 1.92614 A27 1.94667 0.00000 -0.00003 0.00005 0.00002 1.94669 A28 1.92846 -0.00000 -0.00001 -0.00002 -0.00003 1.92843 A29 1.88423 -0.00000 0.00005 -0.00004 0.00001 1.88424 A30 1.91084 -0.00000 0.00000 0.00002 0.00002 1.91086 A31 1.90235 0.00000 -0.00004 0.00003 -0.00001 1.90234 A32 1.89010 -0.00000 0.00003 -0.00005 -0.00001 1.89009 A33 1.92402 0.00000 0.00003 0.00002 0.00006 1.92407 A34 1.92654 0.00000 -0.00005 0.00003 -0.00002 1.92652 A35 1.93095 -0.00001 0.00003 -0.00006 -0.00003 1.93092 A36 1.89653 -0.00000 -0.00002 0.00001 -0.00001 1.89652 A37 1.89551 0.00000 0.00001 -0.00001 0.00001 1.89552 A38 1.88941 0.00000 -0.00000 -0.00000 -0.00001 1.88940 A39 1.98171 0.00000 -0.00001 0.00001 0.00000 1.98171 A40 2.14234 -0.00001 -0.00010 0.00003 -0.00006 2.14228 A41 2.15883 0.00001 0.00011 -0.00005 0.00006 2.15889 A42 1.92817 0.00000 -0.00001 0.00004 0.00003 1.92820 A43 2.10614 -0.00000 0.00003 -0.00002 0.00000 2.10615 A44 2.24859 -0.00000 -0.00002 -0.00001 -0.00003 2.24856 A45 1.98961 -0.00001 0.00002 -0.00004 -0.00002 1.98959 A46 2.08858 -0.00000 -0.00000 0.00000 -0.00000 2.08858 A47 2.20489 0.00001 -0.00001 0.00004 0.00002 2.20491 A48 2.11554 0.00000 0.00003 -0.00000 0.00003 2.11557 A49 2.09339 0.00000 -0.00003 0.00002 -0.00001 2.09338 A50 2.07425 -0.00000 -0.00000 -0.00002 -0.00002 2.07423 A51 2.10897 0.00000 -0.00000 0.00001 0.00001 2.10898 A52 2.09830 0.00000 0.00001 -0.00000 0.00001 2.09831 A53 2.07575 -0.00000 -0.00001 -0.00001 -0.00002 2.07573 A54 2.09071 0.00000 -0.00001 0.00002 0.00001 2.09072 A55 2.09970 0.00000 -0.00002 0.00001 -0.00000 2.09969 A56 2.09274 -0.00000 0.00002 -0.00003 -0.00001 2.09273 A57 2.09417 0.00000 0.00000 0.00001 0.00001 2.09419 A58 2.09614 0.00000 -0.00002 0.00002 0.00000 2.09614 A59 2.09287 -0.00001 0.00002 -0.00004 -0.00002 2.09285 A60 2.09073 0.00000 -0.00002 0.00002 0.00001 2.09074 A61 2.09280 -0.00000 0.00002 -0.00003 -0.00001 2.09279 A62 2.09965 -0.00000 -0.00000 0.00000 0.00000 2.09966 A63 2.10879 0.00000 0.00001 0.00001 0.00001 2.10880 A64 2.08260 -0.00000 -0.00002 -0.00001 -0.00003 2.08257 A65 2.09177 0.00000 0.00002 0.00000 0.00002 2.09179 A66 2.09965 -0.00000 0.00002 -0.00002 0.00000 2.09965 A67 2.14155 0.00001 -0.00002 0.00003 0.00000 2.14156 A68 2.04190 -0.00000 0.00000 -0.00001 -0.00001 2.04189 A69 2.09513 0.00000 -0.00000 -0.00000 -0.00000 2.09512 A70 2.08638 0.00000 0.00004 0.00000 0.00004 2.08642 A71 2.10168 -0.00000 -0.00004 -0.00000 -0.00004 2.10164 A72 2.07033 -0.00000 -0.00002 0.00000 -0.00002 2.07031 A73 2.07622 -0.00001 0.00001 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0.00000 0.00002 0.00005 0.00006 3.11167 D81 -3.13246 -0.00000 0.00002 -0.00004 -0.00002 -3.13248 D82 0.00095 -0.00000 0.00004 -0.00006 -0.00001 0.00094 D83 0.00760 -0.00000 0.00001 -0.00004 -0.00003 0.00757 D84 3.14101 -0.00000 0.00003 -0.00006 -0.00002 3.14099 D85 0.00639 -0.00000 -0.00000 -0.00002 -0.00002 0.00636 D86 3.13838 -0.00000 0.00001 -0.00002 -0.00001 3.13837 D87 -3.11620 -0.00000 -0.00003 -0.00002 -0.00005 -3.11624 D88 0.01579 -0.00000 -0.00002 -0.00002 -0.00003 0.01576 D89 3.13947 0.00000 0.00002 -0.00001 0.00000 3.13947 D90 0.00123 -0.00000 0.00001 -0.00002 -0.00000 0.00122 D91 0.00744 -0.00000 0.00000 -0.00002 -0.00001 0.00742 D92 -3.13080 -0.00000 0.00000 -0.00002 -0.00002 -3.13082 D93 3.14063 -0.00000 -0.00001 0.00002 0.00001 3.14064 D94 0.00249 -0.00000 -0.00001 0.00001 0.00000 0.00250 D95 -0.00432 0.00000 -0.00001 0.00002 0.00001 -0.00430 D96 3.14073 0.00000 -0.00000 0.00001 0.00001 3.14074 D97 -0.00016 0.00000 -0.00000 0.00001 0.00000 -0.00016 D98 -3.13353 0.00000 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0.00000 0.00000 0.00001 -3.14143 D117 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 D118 -3.14079 -0.00000 -0.00002 -0.00001 -0.00003 -3.14083 D119 -3.14121 0.00000 -0.00000 0.00001 0.00001 -3.14120 D120 0.00117 -0.00000 -0.00001 -0.00000 -0.00002 0.00115 D121 3.13893 -0.00000 -0.00006 -0.00001 -0.00007 3.13886 D122 -0.00055 -0.00000 0.00001 -0.00004 -0.00003 -0.00058 D123 -0.00343 -0.00000 -0.00004 -0.00000 -0.00004 -0.00347 D124 3.14028 0.00000 0.00002 -0.00003 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002402 0.000006 NO RMS Displacement 0.000378 0.000004 NO Predicted change in Energy=-3.084719D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964695 7.976993 6.694943 2 9 0 -2.003060 10.812795 2.790512 3 9 0 2.382443 9.359764 -0.049444 4 8 0 1.084631 8.430922 4.470786 5 7 0 1.112461 11.208343 5.094618 6 7 0 2.114210 10.936011 5.958202 7 7 0 2.698452 12.629952 4.576055 8 7 0 -0.487389 7.380456 6.491454 9 7 0 3.763787 4.202730 11.977530 10 6 0 3.038229 11.813227 5.606666 11 6 0 1.478785 12.215808 4.280231 12 6 0 -0.110943 10.438630 5.110397 13 6 0 -0.054169 9.196511 4.177872 14 6 0 -1.351142 8.341193 4.376452 15 6 0 -1.364175 7.115225 3.453767 16 6 0 -1.472727 7.893522 5.807374 17 6 0 -2.182945 7.277799 8.051951 18 6 0 -0.862789 7.031977 7.771341 19 6 0 2.980479 4.685453 11.266184 20 6 0 0.124884 6.437081 8.682524 21 6 0 -0.108870 6.369245 10.064261 22 6 0 0.821212 5.793780 10.914318 23 6 0 2.016677 5.277815 10.392612 24 6 0 2.265818 5.347785 9.015015 25 6 0 1.326110 5.922630 8.173499 26 6 0 0.066478 9.648119 2.726295 27 6 0 1.183269 9.291934 1.968397 28 6 0 1.295067 9.718974 0.653808 29 6 0 0.327616 10.500777 0.041356 30 6 0 -0.791145 10.863500 0.784817 31 6 0 -0.900611 10.436291 2.098372 32 1 0 3.989699 11.868703 6.118498 33 1 0 0.833912 12.612416 3.508502 34 1 0 0.911185 7.992866 5.326853 35 1 0 -2.211477 8.973536 4.140346 36 1 0 -2.733133 7.069657 8.958346 37 1 0 -1.018188 6.785360 10.485496 38 1 0 0.632957 5.748607 11.981571 39 1 0 3.190710 4.949456 8.611714 40 1 0 1.514502 5.970510 7.106872 41 1 0 1.958961 8.682370 2.414583 42 1 0 0.449185 10.815848 -0.988868 43 1 0 -1.580344 11.473036 0.358581 44 1 0 -0.939993 11.089872 4.828634 45 1 0 -0.258205 10.114378 6.142014 46 1 0 -0.481375 6.497464 3.633600 47 1 0 -2.256782 6.511180 3.635888 48 1 0 -1.366923 7.422514 2.405158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920477 0.000000 3 F 8.717264 5.423033 0.000000 4 O 4.642194 4.246231 4.793698 0.000000 5 N 5.442964 3.895104 5.611727 2.846754 0.000000 6 N 5.924006 5.196283 6.216777 3.089970 1.350349 7 N 7.629609 5.347377 5.673556 4.499706 2.192088 8 N 2.556229 5.270216 7.411946 2.767277 4.377600 9 N 9.350040 12.702393 13.158693 9.022565 10.172640 10 C 7.206672 5.860562 6.200090 4.067771 2.082465 11 C 6.598704 4.038682 5.264947 3.810122 1.346256 12 C 4.088317 3.016948 5.831371 2.422682 1.445484 13 C 4.036587 2.887095 4.882000 1.403136 2.499783 14 C 2.848086 3.008159 5.879261 2.439250 3.847811 15 C 3.716117 3.810525 5.598892 2.960074 5.057641 16 C 1.738020 4.231414 7.163416 2.935191 4.263714 17 C 1.715074 6.341238 9.529426 4.983120 5.920700 18 C 2.543560 6.356372 8.781504 4.079603 5.339334 19 C 8.189968 11.585206 12.257662 7.987504 9.172012 20 C 3.983378 7.641389 9.480818 4.757652 6.050894 21 C 4.700307 8.731581 10.836829 6.079631 7.043142 22 C 6.074754 9.958075 11.634336 6.967282 7.954321 23 C 6.765529 10.226740 11.217514 6.773391 8.003593 24 C 6.297121 9.318482 9.913325 5.617024 7.144640 25 C 4.981721 7.998353 8.974772 4.478831 6.120777 26 C 5.266007 2.375622 3.626510 2.358273 3.022803 27 C 6.424555 3.625132 2.348255 2.648211 3.667547 28 C 7.594430 4.079165 1.343869 4.033941 4.687468 29 C 7.840855 3.617633 2.352121 4.947446 5.162567 30 C 6.927180 2.343954 3.609554 4.798160 4.724090 31 C 5.606875 1.355067 4.068227 3.686602 3.691343 32 H 7.990074 6.935676 6.849932 4.792987 3.124565 33 H 6.787485 3.435485 5.063267 4.298109 2.136534 34 H 4.110276 4.783079 5.739127 0.977152 3.230129 35 H 2.843659 2.290931 6.229576 3.356777 4.117471 36 H 2.449464 7.251638 10.609146 6.047029 6.844392 37 H 4.424610 8.740880 11.365597 6.580764 7.291365 38 H 6.771798 10.819896 12.682527 7.988161 8.801634 39 H 7.122430 9.759118 9.752937 5.805468 7.474138 40 H 4.925328 7.379155 7.965753 3.631441 5.625450 41 H 6.562120 4.514160 2.590295 2.248477 3.778848 42 H 8.874379 4.505244 2.596186 5.991617 6.132111 43 H 7.368054 2.555170 4.509555 5.767736 5.454476 44 H 4.156024 2.315345 6.150407 3.361127 2.073005 45 H 3.492739 3.842508 6.773228 2.725846 2.042675 46 H 4.210427 4.652784 5.473484 2.625169 5.183364 47 H 3.465193 4.391233 6.574079 3.943032 5.961798 48 H 4.611136 3.470904 4.882187 3.360628 5.264318 6 7 8 9 10 6 N 0.000000 7 N 2.262986 0.000000 8 N 4.437865 6.432382 0.000000 9 N 9.180985 11.266536 7.633313 0.000000 10 C 1.321702 1.358178 5.732564 9.951582 0.000000 11 C 2.203913 1.321596 5.668860 11.343679 2.086473 12 C 2.432584 3.602792 3.376604 10.052735 3.471755 13 C 3.301106 4.418596 2.972944 10.017450 4.295530 14 C 4.609087 5.901907 2.478370 10.053147 5.730186 15 C 5.741930 6.940942 3.172797 10.364997 6.788767 16 C 4.705912 6.430292 1.304643 8.894597 5.979389 17 C 6.019289 8.034639 2.306643 7.760788 7.335542 18 C 5.233687 7.364076 1.378577 6.863080 6.539428 19 C 8.245882 10.390016 6.487465 1.163016 9.101573 20 C 5.623142 7.863713 2.462848 5.393608 6.844810 21 C 6.531244 8.786234 3.732395 4.832377 7.707873 22 C 7.257925 9.509514 4.877674 3.510072 8.325868 23 C 7.189484 9.399525 5.090234 2.592328 8.164585 24 C 6.371450 8.539409 4.252090 3.511631 7.349517 25 C 5.537386 7.733893 2.871117 4.834353 6.649746 26 C 4.036967 4.386369 4.430066 11.353753 4.670711 27 C 4.414543 4.498669 5.186800 11.521364 4.799458 28 C 5.503523 5.082057 6.536354 12.835505 5.652903 29 C 6.196000 5.542360 7.211408 13.926411 6.327925 30 C 5.933824 5.447121 6.692501 13.798191 6.230275 31 C 4.923124 4.889204 5.367313 12.578221 5.451471 32 H 2.100731 2.150802 6.350415 9.651239 1.081825 33 H 3.232727 2.148601 6.165812 12.289484 3.146428 34 H 3.241600 5.025991 1.920248 8.169086 4.381525 35 H 5.086009 6.137315 3.322363 10.949238 6.146004 36 H 6.888127 8.923198 3.350450 7.716522 8.188029 37 H 6.894651 9.104623 4.072868 5.635905 8.095489 38 H 8.086053 10.317986 5.836051 3.491683 9.121642 39 H 6.636175 8.690160 4.892206 3.494958 7.494325 40 H 5.131792 7.221837 2.524728 5.648685 6.221711 41 H 4.202408 4.560944 4.929552 10.713287 4.599617 42 H 7.144825 6.270450 8.284582 14.928073 7.155346 43 H 6.730073 6.118303 7.453582 14.711120 6.999239 44 H 3.260023 3.959031 4.090182 10.984761 4.117624 45 H 2.517384 4.185948 2.765675 9.229152 3.746887 46 H 5.642830 6.971867 2.991160 9.638898 6.673674 47 H 6.639115 7.929542 3.469964 10.543205 7.748084 48 H 6.089916 6.953954 4.180092 11.327908 6.995240 11 12 13 14 15 11 C 0.000000 12 C 2.524831 0.000000 13 C 3.387710 1.554248 0.000000 14 C 4.798999 2.544801 1.566252 0.000000 15 C 5.897576 3.919187 2.563629 1.534442 0.000000 16 C 5.452132 2.969479 2.522968 1.504237 2.481329 17 C 7.212355 4.789236 4.818883 3.915610 4.673340 18 C 6.674049 4.387617 4.272248 3.671214 4.347386 19 C 10.380986 8.974945 8.933247 8.921647 9.263567 20 C 7.389649 5.369180 5.285679 4.934222 5.478784 21 C 8.376034 6.410979 6.530390 6.146786 6.769852 22 C 9.256671 7.491932 7.597670 7.345211 7.885554 23 C 9.262088 7.685217 7.633320 7.544579 7.934344 24 C 8.378982 6.841910 6.602499 6.599937 6.872276 25 C 7.401685 5.642869 5.346822 5.237814 5.561995 26 C 3.316980 2.518001 1.524986 2.537857 2.998588 27 C 3.739110 3.586371 2.534193 3.622965 3.665223 28 C 4.406685 4.728208 3.809518 4.770616 4.657343 29 C 4.715356 5.088357 4.354036 5.125924 5.095947 30 C 4.381694 4.399299 3.851598 4.424418 4.636941 31 C 3.686287 3.113820 2.564730 3.127629 3.616831 32 H 3.131198 4.458323 5.221064 6.633449 7.639392 33 H 1.081076 2.860798 3.592374 4.875566 5.920615 34 H 4.387576 2.659578 1.923753 2.478451 3.075056 35 H 4.914258 2.738566 2.169126 1.093518 2.154676 36 H 8.130675 5.747396 5.878205 4.951813 5.672434 37 H 8.615681 6.562100 6.821225 6.312835 7.047959 38 H 10.092113 8.352409 8.559083 8.276230 8.864515 39 H 8.630892 7.300079 6.944471 7.075998 7.214011 40 H 6.855283 5.156750 4.631074 4.613810 4.789815 41 H 4.024474 3.825750 2.725109 3.862915 3.818256 42 H 5.548276 6.136535 5.437905 6.176710 6.059694 43 H 5.028848 5.080245 4.700931 5.099437 5.349525 44 H 2.723777 1.091252 2.189290 2.815804 4.227056 45 H 3.301421 1.091356 2.177605 2.730550 4.176692 46 H 6.079458 4.225036 2.786322 2.169714 1.092385 47 H 6.849264 4.712077 3.515147 2.171996 1.093063 48 H 5.881294 4.241787 2.830707 2.174907 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433444 0.000000 18 C 2.229675 1.371853 0.000000 19 C 7.740889 6.611543 5.700071 0.000000 20 C 3.597231 2.535843 1.469576 4.230594 0.000000 21 C 4.722775 3.029297 2.503015 3.718045 1.403011 22 C 5.979294 4.406860 3.774559 2.452475 2.424792 23 C 6.327897 5.207250 4.270769 1.429313 2.801282 24 C 5.544950 4.944081 3.764494 2.452995 2.425019 25 C 4.161305 3.763605 2.486697 3.719172 1.402394 26 C 3.865334 6.248275 5.758492 10.298018 6.766893 27 C 4.873153 7.238630 6.554993 10.530835 7.372236 28 C 6.127985 8.531613 7.907944 11.865895 8.752167 29 C 6.579208 8.992227 8.555835 12.917138 9.551152 30 C 5.874641 8.222263 7.968515 12.737836 9.099784 31 C 4.533176 6.860434 6.616145 11.497120 7.771511 32 H 6.762911 7.931972 7.047869 8.894733 7.142377 33 H 5.733529 7.629056 7.224396 11.297173 8.087520 34 H 2.433888 4.184630 3.169514 7.106097 3.781437 35 H 2.119236 4.263449 4.332752 9.804164 5.702944 36 H 3.492277 1.080546 2.215533 6.607262 2.940152 37 H 4.829022 2.742498 2.729763 4.583494 2.163012 38 H 6.866970 5.070468 4.648691 2.674497 3.408203 39 H 6.187043 5.883085 4.634002 2.675837 3.408421 40 H 3.782883 4.034017 2.686958 4.593511 2.152070 41 H 4.889764 7.134993 6.275423 9.765740 6.905957 42 H 7.643470 10.058942 9.632249 13.934686 10.621421 43 H 6.520264 8.783569 8.671038 13.632615 9.877078 44 H 3.385024 5.144570 5.013183 9.890841 6.134729 45 H 2.553282 3.924113 3.538563 8.137532 4.485918 46 H 2.767137 4.798551 4.189520 8.574623 5.085550 47 H 2.690904 4.482719 4.395045 9.433112 5.580892 48 H 3.436295 5.707286 5.403943 10.242519 6.527012 21 22 23 24 25 21 C 0.000000 22 C 1.385212 0.000000 23 C 2.411843 1.402688 0.000000 24 C 2.789882 2.427581 1.401692 0.000000 25 C 2.415287 2.789913 2.411873 1.386235 0.000000 26 C 8.039123 9.081260 9.037436 7.929564 6.718481 27 C 8.703720 9.612371 9.368838 8.147580 7.062288 28 C 10.087038 10.995897 10.727950 9.484695 8.423713 29 C 10.849825 11.858363 11.716688 10.527893 9.385531 30 C 10.333049 11.441528 11.462699 10.368428 9.137155 31 C 8.979036 10.111305 10.193864 9.152001 7.889144 32 H 7.912733 8.363246 8.099424 7.340569 6.831802 33 H 9.101867 10.066781 10.128488 9.227508 8.170538 34 H 5.110743 6.005318 5.852823 4.736458 3.544212 35 H 6.804120 8.074327 8.403956 7.546830 6.171619 36 H 2.932640 4.252888 5.275274 5.287492 4.290584 37 H 1.085103 2.133192 3.389945 3.874742 3.403728 38 H 2.147459 1.084670 2.158962 3.409889 3.874552 39 H 3.874652 3.410189 2.158187 1.084778 2.148449 40 H 3.397128 3.874085 3.395305 2.143193 1.084195 41 H 8.254940 9.048973 8.674288 7.401306 6.417303 42 H 11.927084 12.924604 12.754016 11.544589 10.424085 43 H 11.064092 12.224770 12.328873 11.280316 10.016358 44 H 7.098371 8.257481 8.572033 7.795805 6.559248 45 H 5.425158 6.527449 6.828983 6.111075 4.920136 46 H 6.442716 7.429721 7.308355 6.150485 4.920175 47 H 6.779206 7.935002 8.089312 7.123371 5.811491 48 H 7.832875 8.935688 8.935766 7.822502 6.540325 26 27 28 29 30 26 C 0.000000 27 C 1.395886 0.000000 28 C 2.410322 1.386724 0.000000 29 C 2.829155 2.430417 1.386462 0.000000 30 C 2.445814 2.787291 2.383146 1.391377 0.000000 31 C 1.396697 2.380966 2.724391 2.396668 1.385611 32 H 5.641783 5.633750 6.461054 7.225908 7.232915 33 H 3.160358 3.676897 4.090715 4.091022 3.621875 34 H 3.196294 3.611210 4.996414 5.879341 5.636360 35 H 2.764721 4.042653 5.000748 5.057784 4.104739 36 H 7.302379 8.314812 9.602636 10.032621 9.217979 37 H 8.341288 9.147147 10.517572 11.166717 10.525490 38 H 10.059187 10.635867 12.021664 12.854769 12.391832 39 H 8.153308 8.186612 9.469426 10.604976 10.587323 40 H 5.900087 6.127438 7.466000 8.476646 8.320200 41 H 2.147400 1.082751 2.148402 3.405892 3.869955 42 H 3.913117 3.406846 2.148728 1.084163 2.164867 43 H 3.412977 3.871210 3.381106 2.164770 1.084456 44 H 2.740705 3.990210 4.929911 4.987173 4.052882 45 H 3.462652 4.491474 5.717464 6.140889 5.435510 46 H 3.324149 3.654176 4.734240 5.439228 5.222432 47 H 4.008152 4.727269 5.639005 5.959586 5.405496 48 H 2.666661 3.192016 3.927740 4.234941 3.846740 31 32 33 34 35 31 C 0.000000 32 H 6.490636 0.000000 33 H 3.119704 4.162233 0.000000 34 H 4.435766 5.012590 4.965139 0.000000 35 H 2.833317 7.123880 4.786969 3.481456 0.000000 36 H 7.858219 8.734532 8.552589 5.226960 5.206726 37 H 9.148058 8.366001 9.277031 5.638453 6.817109 38 H 11.045535 9.115861 10.906198 7.028470 8.942918 39 H 9.448169 7.398005 9.503590 5.024828 8.085171 40 H 7.131692 6.472415 7.584614 2.760866 5.630396 41 H 3.369478 5.291087 4.231744 3.170893 4.522786 42 H 3.390732 8.009893 4.858189 6.933325 6.064822 43 H 2.136293 8.022380 4.129021 6.557669 4.576852 44 H 2.807677 5.154822 2.684702 3.642324 2.563063 45 H 4.106988 4.595966 3.790554 2.555929 3.020508 46 H 4.248181 7.417238 6.256058 2.653781 3.062838 47 H 4.428279 8.595635 6.840592 3.884685 2.513907 48 H 3.065031 7.889924 5.744225 3.748517 2.475847 36 37 38 39 40 36 H 0.000000 37 H 2.313882 0.000000 38 H 4.713346 2.457514 0.000000 39 H 6.301375 4.959478 4.305424 0.000000 40 H 4.762193 4.300418 4.958735 2.473212 0.000000 41 H 8.212029 8.809182 10.094182 7.338684 5.437766 42 H 11.095411 12.249858 13.926341 11.580228 9.494903 43 H 9.730088 11.173394 13.143884 11.551375 9.240957 44 H 6.035892 7.108799 9.064645 8.311384 6.117416 45 H 4.829836 5.525013 7.345376 6.683626 4.609238 46 H 5.809538 6.878919 8.455243 6.376689 4.040398 47 H 5.372835 6.966090 8.864679 7.541419 5.153895 48 H 6.703381 8.112919 9.925179 8.087607 5.702372 41 42 43 44 45 41 H 0.000000 42 H 4.291227 0.000000 43 H 4.953952 2.523193 0.000000 44 H 4.475225 5.987339 4.531913 0.000000 45 H 4.567298 7.200134 6.086222 1.772397 0.000000 46 H 3.495004 6.393871 6.057210 4.767456 4.407267 47 H 4.896748 6.873194 5.984842 4.911313 4.822656 48 H 3.556519 5.131507 4.543210 4.416449 4.737033 46 47 48 46 H 0.000000 47 H 1.775462 0.000000 48 H 1.774538 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296721 0.0722130 0.0655169 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2301777744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000875 0.000127 -0.000027 Rot= 1.000000 -0.000001 -0.000011 0.000020 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1354 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1354 737. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610622 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003014 -0.000002330 0.000006898 2 9 0.000001994 -0.000001486 -0.000000254 3 9 0.000000455 0.000001379 -0.000001724 4 8 0.000009449 0.000005425 -0.000022475 5 7 -0.000004270 0.000007921 0.000004470 6 7 0.000002523 -0.000001222 0.000004127 7 7 -0.000002010 0.000006469 0.000004156 8 7 -0.000001959 0.000003581 -0.000007660 9 7 -0.000003692 0.000001807 -0.000005059 10 6 -0.000001605 -0.000005807 -0.000003505 11 6 0.000003945 -0.000011790 -0.000003570 12 6 0.000004063 -0.000000867 -0.000002431 13 6 0.000002016 0.000010235 -0.000006235 14 6 0.000003227 -0.000012045 -0.000003661 15 6 -0.000000887 0.000001125 0.000003257 16 6 -0.000006588 -0.000002426 0.000004022 17 6 -0.000001027 0.000007599 -0.000007635 18 6 0.000002143 -0.000006939 0.000010454 19 6 0.000004065 -0.000006180 0.000006598 20 6 0.000002508 0.000001633 -0.000007653 21 6 -0.000000930 -0.000003225 -0.000004787 22 6 0.000000787 -0.000000083 -0.000003862 23 6 -0.000000859 -0.000000162 -0.000001002 24 6 -0.000004459 0.000001340 -0.000000954 25 6 -0.000002062 0.000004119 0.000002758 26 6 0.000002213 0.000000461 -0.000000042 27 6 0.000002463 -0.000000315 -0.000000064 28 6 -0.000004580 0.000001837 0.000000890 29 6 0.000005960 0.000000189 -0.000000328 30 6 -0.000001127 0.000000925 0.000003197 31 6 -0.000006961 0.000006217 -0.000002926 32 1 -0.000000004 0.000000460 0.000000464 33 1 -0.000000797 0.000000605 0.000000041 34 1 -0.000003374 -0.000013970 0.000028562 35 1 0.000000177 0.000004758 0.000001005 36 1 -0.000002114 -0.000000065 -0.000000579 37 1 -0.000000257 -0.000002686 0.000001806 38 1 -0.000000249 -0.000001576 -0.000000058 39 1 -0.000000014 -0.000000767 -0.000000485 40 1 0.000000968 -0.000002544 -0.000000401 41 1 -0.000001470 0.000000820 0.000000638 42 1 0.000000287 0.000000643 0.000000915 43 1 0.000000174 0.000000981 -0.000000172 44 1 -0.000001304 0.000000996 0.000001507 45 1 0.000000239 0.000001182 0.000002831 46 1 0.000000326 0.000001669 -0.000000729 47 1 -0.000000255 0.000000009 -0.000000914 48 1 -0.000000143 0.000002098 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028562 RMS 0.000004908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031943 RMS 0.000002887 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.69D-08 DEPred=-3.08D-08 R= 8.70D-01 Trust test= 8.70D-01 RLast= 2.21D-03 DXMaxT set to 6.87D-02 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00196 0.00310 0.00342 0.00673 0.00806 Eigenvalues --- 0.00943 0.01005 0.01310 0.01559 0.01611 Eigenvalues --- 0.01791 0.01869 0.02050 0.02059 0.02067 Eigenvalues --- 0.02129 0.02137 0.02169 0.02173 0.02174 Eigenvalues --- 0.02179 0.02202 0.02208 0.02209 0.02228 Eigenvalues --- 0.02234 0.02242 0.02255 0.02260 0.02273 Eigenvalues --- 0.02385 0.02462 0.02490 0.02823 0.03099 Eigenvalues --- 0.04403 0.04658 0.04888 0.05164 0.05459 Eigenvalues --- 0.05564 0.05603 0.05867 0.05957 0.06569 Eigenvalues --- 0.06966 0.08283 0.08407 0.09605 0.12695 Eigenvalues --- 0.15378 0.15692 0.15799 0.15983 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16004 Eigenvalues --- 0.16016 0.16045 0.16218 0.16788 0.18175 Eigenvalues --- 0.18975 0.19654 0.20667 0.22032 0.22304 Eigenvalues --- 0.22623 0.22916 0.23270 0.23376 0.23880 Eigenvalues --- 0.23975 0.24569 0.24814 0.24971 0.24990 Eigenvalues --- 0.25029 0.25134 0.25209 0.25816 0.26613 Eigenvalues --- 0.27260 0.27447 0.29108 0.29697 0.30686 Eigenvalues --- 0.31199 0.33097 0.33763 0.34451 0.34485 Eigenvalues --- 0.34538 0.34582 0.34704 0.34801 0.35324 Eigenvalues --- 0.35414 0.35448 0.35462 0.35487 0.35492 Eigenvalues --- 0.35666 0.35833 0.35892 0.35993 0.36295 Eigenvalues --- 0.39340 0.39621 0.40970 0.41621 0.42339 Eigenvalues --- 0.42909 0.43358 0.45372 0.46043 0.46405 Eigenvalues --- 0.46646 0.46774 0.46881 0.47423 0.47626 Eigenvalues --- 0.47843 0.48032 0.49619 0.51019 0.52188 Eigenvalues --- 0.52866 0.53994 0.54727 0.57018 0.59353 Eigenvalues --- 0.62822 0.66110 1.26035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.74457016D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32935 -0.24271 -0.14156 0.05867 -0.00375 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026181 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28438 -0.00000 0.00003 -0.00000 0.00003 3.28441 R2 3.24102 -0.00001 0.00000 -0.00002 -0.00002 3.24100 R3 2.56071 -0.00000 -0.00001 -0.00000 -0.00001 2.56070 R4 2.53954 0.00000 0.00002 -0.00001 0.00001 2.53956 R5 2.65154 0.00001 0.00001 0.00002 0.00003 2.65157 R6 1.84655 0.00003 -0.00000 0.00005 0.00005 1.84660 R7 2.55179 0.00000 0.00002 -0.00001 0.00002 2.55181 R8 2.54406 -0.00000 -0.00002 0.00000 -0.00002 2.54404 R9 2.73157 -0.00001 0.00001 -0.00001 0.00000 2.73157 R10 2.49765 -0.00000 -0.00000 -0.00000 -0.00001 2.49765 R11 2.56658 0.00000 -0.00000 0.00001 0.00001 2.56659 R12 2.49745 -0.00000 0.00002 -0.00001 0.00001 2.49746 R13 2.46542 -0.00001 -0.00002 -0.00000 -0.00003 2.46539 R14 2.60513 0.00000 0.00001 0.00000 0.00001 2.60514 R15 2.19778 -0.00001 -0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 0.00000 2.04294 R18 2.93710 0.00000 -0.00003 0.00002 -0.00001 2.93709 R19 2.06217 0.00000 0.00001 -0.00000 0.00001 2.06217 R20 2.06236 0.00000 0.00001 -0.00000 0.00000 2.06237 R21 2.95979 0.00000 -0.00000 0.00003 0.00003 2.95981 R22 2.88180 0.00000 -0.00003 0.00002 -0.00001 2.88180 R23 2.89968 -0.00000 -0.00000 -0.00002 -0.00002 2.89966 R24 2.84260 -0.00000 -0.00001 0.00000 -0.00000 2.84259 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 -0.00000 0.00000 -0.00000 2.06430 R27 2.06559 0.00000 0.00001 -0.00001 0.00000 2.06559 R28 2.06492 -0.00000 -0.00001 0.00000 -0.00000 2.06492 R29 2.59243 0.00000 -0.00000 0.00000 0.00000 2.59243 R30 2.04194 0.00000 -0.00000 0.00000 0.00000 2.04194 R31 2.77710 -0.00001 -0.00000 -0.00001 -0.00002 2.77708 R32 2.70101 0.00000 0.00001 -0.00000 0.00001 2.70102 R33 2.65131 -0.00000 -0.00002 0.00001 -0.00001 2.65130 R34 2.65014 -0.00000 -0.00001 0.00001 -0.00001 2.65013 R35 2.61767 -0.00000 0.00001 -0.00001 0.00000 2.61767 R36 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R37 2.65070 -0.00000 -0.00002 0.00001 -0.00001 2.65068 R38 2.04973 0.00000 -0.00000 0.00000 -0.00000 2.04973 R39 2.64881 -0.00000 -0.00001 0.00001 -0.00000 2.64881 R40 2.61960 -0.00000 0.00001 -0.00001 -0.00000 2.61960 R41 2.04993 0.00000 -0.00001 0.00000 -0.00000 2.04993 R42 2.04883 0.00000 -0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63785 R44 2.63937 0.00001 -0.00000 0.00001 0.00001 2.63939 R45 2.62053 0.00000 -0.00001 0.00001 -0.00001 2.62052 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.62003 -0.00000 -0.00000 -0.00000 -0.00001 2.62003 R48 2.62932 0.00000 0.00000 0.00000 0.00000 2.62932 R49 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00001 -0.00000 0.00000 2.61843 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 -0.00001 0.00000 -0.00001 1.56399 A2 1.85817 0.00000 0.00000 0.00001 0.00001 1.85817 A3 1.91339 0.00000 -0.00002 0.00002 0.00000 1.91339 A4 2.11005 0.00000 0.00001 -0.00001 -0.00000 2.11005 A5 2.25931 -0.00001 0.00001 -0.00001 -0.00000 2.25931 A6 1.78717 -0.00000 0.00003 -0.00003 -0.00001 1.78716 A7 1.78471 -0.00000 0.00001 -0.00002 -0.00001 1.78471 A8 1.96119 0.00000 0.00001 -0.00001 0.00001 1.96120 A9 2.01090 0.00000 -0.00003 0.00003 0.00001 2.01091 A10 2.12125 -0.00000 0.00002 -0.00002 0.00001 2.12125 A11 2.15101 -0.00000 0.00000 -0.00002 -0.00001 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92861 A13 2.14606 -0.00000 0.00000 -0.00001 -0.00000 2.14606 A14 2.20847 0.00000 -0.00001 0.00000 -0.00000 2.20847 A15 1.96936 -0.00000 0.00002 -0.00002 0.00000 1.96936 A16 1.89906 0.00000 -0.00004 0.00002 -0.00001 1.89904 A17 1.85744 -0.00000 -0.00002 0.00001 -0.00001 1.85743 A18 1.92812 -0.00000 -0.00000 -0.00001 -0.00001 1.92811 A19 1.91201 0.00000 0.00002 0.00002 0.00004 1.91205 A20 1.89533 -0.00000 0.00002 -0.00002 -0.00000 1.89532 A21 1.91819 0.00000 -0.00001 0.00002 0.00001 1.91820 A22 1.92585 -0.00000 -0.00002 -0.00001 -0.00004 1.92582 A23 1.87138 0.00000 -0.00002 0.00004 0.00002 1.87140 A24 1.90721 0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91487 -0.00000 0.00003 -0.00003 0.00000 1.91488 A26 1.92614 -0.00000 0.00002 -0.00001 0.00001 1.92615 A27 1.94669 -0.00000 0.00002 -0.00002 0.00000 1.94669 A28 1.92843 0.00000 0.00000 -0.00001 -0.00001 1.92842 A29 1.88424 -0.00000 -0.00002 0.00000 -0.00001 1.88423 A30 1.91086 0.00000 -0.00000 0.00003 0.00002 1.91088 A31 1.90234 0.00000 -0.00000 0.00001 0.00001 1.90235 A32 1.89009 -0.00000 0.00000 -0.00001 -0.00001 1.89007 A33 1.92407 -0.00000 0.00003 -0.00001 0.00001 1.92409 A34 1.92652 0.00000 -0.00001 0.00001 0.00000 1.92653 A35 1.93092 -0.00000 -0.00001 -0.00002 -0.00003 1.93089 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0.00002 -0.00004 -0.00002 0.00052 D116 -3.14143 0.00000 0.00001 -0.00001 0.00000 -3.14143 D117 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00003 D118 -3.14083 0.00000 -0.00002 0.00003 0.00002 -3.14081 D119 -3.14120 -0.00000 0.00001 -0.00001 -0.00000 -3.14120 D120 0.00115 0.00000 -0.00000 -0.00000 -0.00001 0.00115 D121 3.13886 0.00000 -0.00001 -0.00000 -0.00001 3.13885 D122 -0.00058 0.00000 -0.00003 0.00002 -0.00000 -0.00058 D123 -0.00347 0.00000 0.00000 -0.00001 -0.00001 -0.00348 D124 3.14027 -0.00000 -0.00002 0.00002 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001620 0.000006 NO RMS Displacement 0.000262 0.000004 NO Predicted change in Energy=-8.699815D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964667 7.977273 6.695067 2 9 0 -2.003071 10.812749 2.790515 3 9 0 2.382471 9.359803 -0.049423 4 8 0 1.084614 8.430852 4.470811 5 7 0 1.112479 11.208341 5.094563 6 7 0 2.114261 10.936051 5.958135 7 7 0 2.698492 12.629853 4.575806 8 7 0 -0.487433 7.380457 6.491499 9 7 0 3.763849 4.202731 11.977463 10 6 0 3.038300 11.813183 5.606454 11 6 0 1.478836 12.215647 4.280009 12 6 0 -0.110911 10.438609 5.110404 13 6 0 -0.054165 9.196494 4.177882 14 6 0 -1.351155 8.341182 4.376492 15 6 0 -1.364208 7.115207 3.453835 16 6 0 -1.472735 7.893574 5.807432 17 6 0 -2.182936 7.278055 8.052062 18 6 0 -0.862818 7.032059 7.771419 19 6 0 2.980481 4.685399 11.266148 20 6 0 0.124841 6.437104 8.682565 21 6 0 -0.109105 6.368782 10.064241 22 6 0 0.820992 5.793296 10.914270 23 6 0 2.016661 5.277781 10.392603 24 6 0 2.265978 5.348210 9.015063 25 6 0 1.326258 5.923074 8.173576 26 6 0 0.066478 9.648092 2.726305 27 6 0 1.183278 9.291925 1.968410 28 6 0 1.295079 9.718988 0.653833 29 6 0 0.327640 10.500801 0.041381 30 6 0 -0.791139 10.863494 0.784832 31 6 0 -0.900618 10.436264 2.098381 32 1 0 3.989780 11.868714 6.118262 33 1 0 0.833940 12.612199 3.508267 34 1 0 0.911151 7.992800 5.326904 35 1 0 -2.211480 8.973540 4.140385 36 1 0 -2.733111 7.070038 8.958495 37 1 0 -1.018598 6.784506 10.485482 38 1 0 0.632577 5.747749 11.981478 39 1 0 3.191022 4.950217 8.611781 40 1 0 1.514794 5.971289 7.106989 41 1 0 1.958973 8.682356 2.414584 42 1 0 0.449218 10.815885 -0.988836 43 1 0 -1.580339 11.473026 0.358592 44 1 0 -0.939975 11.089844 4.828653 45 1 0 -0.258130 10.114398 6.142042 46 1 0 -0.481410 6.497441 3.633648 47 1 0 -2.256822 6.511173 3.635968 48 1 0 -1.366973 7.422507 2.405229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920378 0.000000 3 F 8.717305 5.423031 0.000000 4 O 4.642168 4.246249 4.793735 0.000000 5 N 5.442842 3.895098 5.611645 2.846804 0.000000 6 N 5.923930 5.196291 6.216690 3.090037 1.350357 7 N 7.629491 5.347319 5.673256 4.499693 2.192086 8 N 2.556231 5.270206 7.412005 2.767280 4.377653 9 N 9.350069 12.702350 13.158631 9.022478 10.172642 10 C 7.206587 5.860529 6.199848 4.067768 2.082463 11 C 6.598563 4.038613 5.264635 3.810052 1.346247 12 C 4.088184 3.016974 5.831345 2.422694 1.445484 13 C 4.036551 2.887092 4.882004 1.403151 2.499779 14 C 2.848095 3.008148 5.879308 2.439244 3.847820 15 C 3.716210 3.810505 5.598984 2.960049 5.057639 16 C 1.738034 4.231385 7.163462 2.935176 4.263707 17 C 1.715064 6.341159 9.529463 4.983090 5.920618 18 C 2.543566 6.356351 8.781564 4.079599 5.339353 19 C 8.189994 11.585187 12.257643 7.987448 9.172059 20 C 3.983381 7.641370 9.480858 4.757632 6.050941 21 C 4.700298 8.731726 10.836990 6.079766 7.043529 22 C 6.074754 9.958195 11.634464 6.967378 7.954664 23 C 6.765549 10.226723 11.217514 6.773344 8.003644 24 C 6.297142 9.318314 9.913191 5.616807 7.144370 25 C 4.981742 7.998168 8.974653 4.478594 6.120463 26 C 5.265981 2.375622 3.626513 2.358300 3.022771 27 C 6.424566 3.625132 2.348258 2.648244 3.667492 28 C 7.594440 4.079156 1.343876 4.033970 4.687388 29 C 7.840856 3.617632 2.352116 4.947480 5.162484 30 C 6.927148 2.343954 3.609552 4.798192 4.724031 31 C 5.606823 1.355062 4.068230 3.686631 3.691310 32 H 7.990016 6.935649 6.849701 4.793014 3.124566 33 H 6.787315 3.435378 5.062922 4.298022 2.136524 34 H 4.110240 4.783102 5.739196 0.977176 3.230204 35 H 2.843632 2.290910 6.229612 3.356774 4.117462 36 H 2.449448 7.251539 10.609183 6.046994 6.844273 37 H 4.424604 8.741193 11.365898 6.581050 7.292038 38 H 6.771786 10.820105 12.682730 7.988335 8.802157 39 H 7.122455 9.758843 9.752674 5.805119 7.473639 40 H 4.925365 7.378825 7.965495 3.630969 5.624805 41 H 6.562157 4.514165 2.590292 2.248517 3.778815 42 H 8.874384 4.505244 2.596177 5.991649 6.132021 43 H 7.368010 2.555174 4.509551 5.767768 5.454425 44 H 4.155837 2.315375 6.150390 3.361139 2.072997 45 H 3.492632 3.842557 6.773214 2.725859 2.042668 46 H 4.210553 4.652764 5.473567 2.625139 5.183372 47 H 3.465341 4.391211 6.574180 3.943010 5.961802 48 H 4.611193 3.470850 4.882291 3.360605 5.264289 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437966 6.432430 0.000000 9 N 9.181015 11.266583 7.633291 0.000000 10 C 1.321699 1.358181 5.732640 9.951640 0.000000 11 C 2.203914 1.321599 5.668859 11.343672 2.086471 12 C 2.432589 3.602790 3.376609 10.052683 3.471751 13 C 3.301126 4.418531 2.972968 10.017403 4.295488 14 C 4.609127 5.901869 2.478360 10.053099 5.730175 15 C 5.741961 6.940869 3.172774 10.364927 6.788727 16 C 4.705945 6.430270 1.304630 8.894572 5.979395 17 C 6.019250 8.034578 2.306637 7.760840 7.335509 18 C 5.233752 7.364114 1.378583 6.863086 6.539491 19 C 8.245969 10.390118 6.487452 1.163014 9.101692 20 C 5.623240 7.863796 2.462836 5.393621 6.844920 21 C 6.531724 8.786725 3.732439 4.832387 7.708406 22 C 7.258358 9.509977 4.877700 3.510082 8.326369 23 C 7.189580 9.399627 5.090220 2.592331 8.164708 24 C 6.371169 8.539110 4.252020 3.511631 7.349216 25 C 5.537063 7.733554 2.871031 4.834355 6.649405 26 C 4.036951 4.386234 4.430087 11.353696 4.670610 27 C 4.414497 4.498461 5.186841 11.521301 4.799293 28 C 5.503446 5.081789 6.536392 12.835440 5.652692 29 C 6.195921 5.542095 7.211443 13.926352 6.327722 30 C 5.933774 5.446929 6.692521 13.798140 6.230133 31 C 4.923107 4.889075 5.367324 12.578173 5.451381 32 H 2.100732 2.150797 6.350527 9.651351 1.081825 33 H 3.232730 2.148605 6.165779 12.289458 3.146429 34 H 3.241705 5.026032 1.920230 8.168993 4.381579 35 H 5.086030 6.137266 3.322348 10.949199 6.145984 36 H 6.888050 8.923105 3.350447 7.716612 8.187966 37 H 6.895434 9.105444 4.072984 5.635900 8.096353 38 H 8.086689 10.318689 5.836097 3.491698 9.122386 39 H 6.635621 8.689563 4.892105 3.494950 7.493705 40 H 5.131090 7.221115 2.524578 5.648678 6.220964 41 H 4.202381 4.560757 4.929613 10.713229 4.599462 42 H 7.144733 6.270164 8.284618 14.928010 7.155124 43 H 6.730029 6.118132 7.453597 14.711073 6.999113 44 H 3.260021 3.959040 4.090160 10.984706 4.117628 45 H 2.517375 4.185956 2.765707 9.229098 3.746889 46 H 5.642873 6.971795 2.991165 9.638836 6.673638 47 H 6.639155 7.929482 3.469936 10.543146 7.748061 48 H 6.089919 6.953838 4.180067 11.327839 6.995163 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387596 1.554241 0.000000 14 C 4.798920 2.544804 1.566265 0.000000 15 C 5.897453 3.919180 2.563632 1.534432 0.000000 16 C 5.452073 2.969446 2.522969 1.504236 2.481341 17 C 7.212266 4.789127 4.818854 3.915599 4.673385 18 C 6.674045 4.387590 4.272261 3.671214 4.347395 19 C 10.381027 8.974927 8.933229 8.921614 9.263506 20 C 7.389679 5.369167 5.285683 4.934202 5.478751 21 C 8.376439 6.411240 6.530559 6.146832 6.769779 22 C 9.257039 7.492145 7.597802 7.345237 7.885471 23 C 9.262130 7.685202 7.633308 7.544548 7.934287 24 C 8.378665 6.841647 6.602324 6.599840 6.872248 25 C 7.401325 5.642564 5.346626 5.237713 5.561991 26 C 3.316789 2.517997 1.524982 2.537876 2.998611 27 C 3.738850 3.586354 2.534194 3.622999 3.665279 28 C 4.406385 4.728180 3.809512 4.770649 4.657412 29 C 4.715074 5.088339 4.354036 5.125962 5.096021 30 C 4.381480 4.399297 3.851598 4.424443 4.636986 31 C 3.686123 3.113828 2.564729 3.127641 3.616848 32 H 3.131194 4.458324 5.221047 6.633463 7.639384 33 H 1.081078 2.860783 3.592235 4.875452 5.920450 34 H 4.387561 2.659598 1.923789 2.478443 3.075031 35 H 4.914182 2.738567 2.169129 1.093518 2.154674 36 H 8.130560 5.747260 5.878165 4.951804 5.672496 37 H 8.616401 6.562608 6.821557 6.312971 7.047899 38 H 10.092695 8.352760 8.559298 8.276286 8.864412 39 H 8.630313 7.299647 6.944175 7.075853 7.213995 40 H 6.854569 5.156182 4.630685 4.613640 4.789858 41 H 4.024238 3.825740 2.725120 3.862956 3.818315 42 H 5.547989 6.136514 5.437904 6.176750 6.059773 43 H 5.028673 5.080251 4.700934 5.099459 5.349562 44 H 2.723800 1.091255 2.189278 2.815788 4.227036 45 H 3.301434 1.091359 2.177631 2.730598 4.176723 46 H 6.079328 4.225030 2.786327 2.169714 1.092383 47 H 6.849158 4.712075 3.515156 2.171991 1.093065 48 H 5.881124 4.241760 2.830687 2.174877 1.092709 16 17 18 19 20 16 C 0.000000 17 C 2.433437 0.000000 18 C 2.229676 1.371855 0.000000 19 C 7.740873 6.611588 5.700078 0.000000 20 C 3.597214 2.535856 1.469567 4.230609 0.000000 21 C 4.722807 3.029260 2.503009 3.718051 1.403007 22 C 5.979310 4.406850 3.774555 2.452477 2.424794 23 C 6.327879 5.207287 4.270772 1.429317 2.801293 24 C 5.544886 4.944139 3.764488 2.453002 2.425019 25 C 4.161234 3.763666 2.486691 3.719180 1.402391 26 C 3.865340 6.248250 5.758507 10.297993 6.766896 27 C 4.873180 7.238639 6.555031 10.530810 7.372257 28 C 6.128011 8.531620 7.907980 11.865869 8.752186 29 C 6.579234 8.992224 8.555867 12.917116 9.551169 30 C 5.874650 8.222233 7.968528 12.737817 9.099788 31 C 4.533172 6.860390 6.616147 11.497101 7.771507 32 H 6.762945 7.931971 7.047970 8.894911 7.142534 33 H 5.733439 7.628939 7.224363 11.297191 8.087520 34 H 2.433858 4.184582 3.169487 7.106030 3.781393 35 H 2.119226 4.263415 4.332742 9.804138 5.702921 36 H 3.492271 1.080547 2.215532 6.607337 2.940175 37 H 4.829123 2.742409 2.729778 4.583484 2.163019 38 H 6.867005 5.070430 4.648683 2.674498 3.408201 39 H 6.186951 5.883158 4.633994 2.675840 3.408418 40 H 3.782772 4.034106 2.686958 4.593513 2.152067 41 H 4.889807 7.135029 6.275482 9.765723 6.905996 42 H 7.643498 10.058942 9.632282 13.934662 10.621438 43 H 6.520269 8.783529 8.671045 13.632598 9.877078 44 H 3.384964 5.144420 5.013128 9.890816 6.134693 45 H 2.553290 3.924016 3.538549 8.137512 4.485913 46 H 2.767174 4.798639 4.189564 8.574570 5.085543 47 H 2.690926 4.482796 4.395058 9.433051 5.580856 48 H 3.436288 5.707310 5.403945 10.242461 6.526980 21 22 23 24 25 21 C 0.000000 22 C 1.385213 0.000000 23 C 2.411843 1.402682 0.000000 24 C 2.789869 2.427566 1.401690 0.000000 25 C 2.415272 2.789900 2.411875 1.386234 0.000000 26 C 8.039279 9.081383 9.037420 7.929392 6.718300 27 C 8.703879 9.612496 9.368826 8.147420 7.062130 28 C 10.087190 10.996017 10.727938 9.484541 8.423566 29 C 10.849980 11.858488 11.716677 10.527741 9.385383 30 C 10.333201 11.441652 11.462687 10.368271 9.136994 31 C 8.979189 10.111429 10.193850 9.151837 7.888970 32 H 7.913335 8.363828 8.099605 7.340295 6.831493 33 H 9.102219 10.067099 10.128504 9.227192 8.170182 34 H 5.110844 6.005382 5.852759 4.736236 3.543955 35 H 6.804177 8.074365 8.403930 7.546731 6.171512 36 H 2.932548 4.252855 5.275337 5.287607 4.290699 37 H 1.085102 2.133178 3.389933 3.874729 3.403722 38 H 2.147457 1.084669 2.158954 3.409876 3.874539 39 H 3.874637 3.410173 2.158182 1.084777 2.148446 40 H 3.397115 3.874072 3.395303 2.143187 1.084195 41 H 8.255110 9.049107 8.674287 7.401156 6.417161 42 H 11.927236 12.924727 12.754005 11.544440 10.423943 43 H 11.064242 12.224895 12.328862 11.280160 10.016199 44 H 7.098603 8.257674 8.572008 7.795546 6.558951 45 H 5.425449 6.527679 6.828968 6.110804 4.919818 46 H 6.442647 7.429639 7.308311 6.150488 4.920214 47 H 6.779061 7.934858 8.089254 7.123403 5.811558 48 H 7.832818 8.935620 8.935713 7.822464 6.540307 26 27 28 29 30 26 C 0.000000 27 C 1.395888 0.000000 28 C 2.410317 1.386721 0.000000 29 C 2.829158 2.430420 1.386459 0.000000 30 C 2.445819 2.787294 2.383141 1.391377 0.000000 31 C 1.396703 2.380972 2.724388 2.396671 1.385613 32 H 5.641704 5.633610 6.460861 7.225714 7.232782 33 H 3.160125 3.676604 4.090369 4.090678 3.621595 34 H 3.196338 3.611269 4.996471 5.879397 5.636408 35 H 2.764731 4.042676 5.000769 5.057814 4.104757 36 H 7.302345 8.314816 9.602638 10.032609 9.217935 37 H 8.341603 9.147455 10.517871 11.167025 10.525802 38 H 10.059392 10.636071 12.021864 12.854976 12.392042 39 H 8.153014 8.186321 9.469146 10.604702 10.587048 40 H 5.899736 6.127113 7.465705 8.476357 8.319896 41 H 2.147406 1.082750 2.148396 3.405889 3.869957 42 H 3.913119 3.406846 2.148726 1.084161 2.164867 43 H 3.412983 3.871214 3.381101 2.164770 1.084457 44 H 2.740705 3.990201 4.929892 4.987163 4.052885 45 H 3.462668 4.491473 5.717452 6.140888 5.435527 46 H 3.324163 3.654223 4.734298 5.439286 5.222462 47 H 4.008176 4.727328 5.639079 5.959667 5.405544 48 H 2.666665 3.192071 3.927816 4.235019 3.846773 31 32 33 34 35 31 C 0.000000 32 H 6.490558 0.000000 33 H 3.119481 4.162231 0.000000 34 H 4.435807 5.012675 4.965103 0.000000 35 H 2.833320 7.123879 4.786856 3.481451 0.000000 36 H 7.858159 8.734499 8.552448 5.226909 5.206688 37 H 9.148373 8.366937 9.277685 5.638691 6.817265 38 H 11.045745 9.116706 10.906719 7.028600 8.942994 39 H 9.447889 7.397382 9.503034 5.024495 8.085020 40 H 7.131365 6.471689 7.583933 2.760361 5.630220 41 H 3.369486 5.290962 4.231490 3.170966 4.522815 42 H 3.390734 8.009673 4.857849 6.933380 6.064854 43 H 2.136296 8.022256 4.128791 6.557714 4.576868 44 H 2.807686 5.154824 2.684726 3.642335 2.563041 45 H 4.107017 4.595969 3.790567 2.555944 3.020557 46 H 4.248189 7.417238 6.255888 2.653760 3.062841 47 H 4.428296 8.595643 6.840442 3.884654 2.513911 48 H 3.065024 7.889878 5.744007 3.748502 2.475815 36 37 38 39 40 36 H 0.000000 37 H 2.313606 0.000000 38 H 4.713251 2.457488 0.000000 39 H 6.301524 4.959463 4.305410 0.000000 40 H 4.762354 4.300420 4.958722 2.473202 0.000000 41 H 8.212063 8.809493 10.094390 7.338397 5.437448 42 H 11.095403 12.250163 13.926546 11.579957 9.494627 43 H 9.730031 11.173704 13.144096 11.551106 9.240661 44 H 6.035708 7.109279 9.064977 8.310970 6.116888 45 H 4.829706 5.525574 7.345747 6.683190 4.608659 46 H 5.809649 6.878853 8.455134 6.376713 4.040516 47 H 5.372939 6.965900 8.864479 7.541506 5.154081 48 H 6.703421 8.112885 9.925098 8.087572 5.702382 41 42 43 44 45 41 H 0.000000 42 H 4.291220 0.000000 43 H 4.953955 2.523192 0.000000 44 H 4.475223 5.987327 4.531924 0.000000 45 H 4.567301 7.200129 6.086247 1.772399 0.000000 46 H 3.495060 6.393934 6.057234 4.767441 4.407299 47 H 4.896810 6.873283 5.984881 4.911295 4.822698 48 H 3.556575 5.131593 4.543231 4.416409 4.737043 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774537 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296767 0.0722134 0.0655166 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2382544251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000382 -0.000020 0.000097 Rot= 1.000000 0.000003 -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. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1102 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3642 725. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610623 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006014 -0.000003142 0.000000772 2 9 -0.000000315 -0.000000578 0.000001080 3 9 -0.000003070 0.000001776 0.000001455 4 8 0.000003655 0.000004879 -0.000010555 5 7 0.000002786 -0.000008610 0.000002480 6 7 -0.000001369 -0.000001850 -0.000000270 7 7 0.000003521 -0.000009929 -0.000007668 8 7 0.000003621 -0.000002692 -0.000000396 9 7 -0.000002908 -0.000002533 -0.000002533 10 6 -0.000004169 0.000008291 0.000004888 11 6 -0.000001492 0.000009890 0.000005822 12 6 0.000003088 0.000005842 -0.000002963 13 6 0.000002687 -0.000005941 0.000003678 14 6 0.000004309 -0.000002373 -0.000001532 15 6 -0.000004107 0.000000620 0.000000966 16 6 -0.000016453 0.000004422 0.000000275 17 6 0.000000431 0.000004042 -0.000001905 18 6 0.000000779 -0.000003475 0.000003718 19 6 0.000002532 0.000002039 0.000001619 20 6 0.000000935 0.000000596 -0.000005626 21 6 0.000000241 -0.000003188 0.000002236 22 6 -0.000004531 0.000001658 -0.000001778 23 6 0.000002299 -0.000004565 -0.000001397 24 6 -0.000002768 -0.000000027 -0.000001106 25 6 0.000001142 0.000001900 0.000000240 26 6 0.000001549 0.000000947 -0.000001739 27 6 0.000000033 -0.000000483 0.000001965 28 6 0.000003086 0.000001286 -0.000004992 29 6 0.000001945 -0.000000361 0.000001026 30 6 -0.000001078 0.000000820 0.000004337 31 6 -0.000001445 0.000003821 -0.000003818 32 1 0.000000156 -0.000001019 0.000000332 33 1 0.000000889 -0.000000028 0.000000573 34 1 -0.000002357 -0.000002898 0.000008791 35 1 -0.000000137 0.000003333 -0.000000010 36 1 -0.000002161 0.000000498 -0.000001239 37 1 0.000000268 -0.000001952 0.000000942 38 1 -0.000000646 -0.000001470 0.000000203 39 1 0.000000542 -0.000000998 -0.000001225 40 1 0.000001308 -0.000002114 0.000000468 41 1 -0.000000989 0.000000543 0.000001920 42 1 0.000000663 0.000000998 0.000000425 43 1 0.000000216 0.000001092 0.000000233 44 1 -0.000001219 -0.000000233 0.000002482 45 1 0.000000085 -0.000000956 -0.000000140 46 1 0.000001169 0.000001231 0.000000112 47 1 0.000001225 0.000000563 -0.000001027 48 1 0.000000039 0.000000328 -0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016453 RMS 0.000003370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009478 RMS 0.000001646 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -9.76D-09 DEPred=-8.70D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.22D-03 DXMaxT set to 6.87D-02 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00192 0.00312 0.00330 0.00433 0.00751 Eigenvalues --- 0.00941 0.00957 0.01316 0.01595 0.01614 Eigenvalues --- 0.01791 0.01868 0.02041 0.02063 0.02067 Eigenvalues --- 0.02129 0.02137 0.02169 0.02173 0.02175 Eigenvalues --- 0.02182 0.02201 0.02207 0.02209 0.02228 Eigenvalues --- 0.02235 0.02251 0.02256 0.02262 0.02273 Eigenvalues --- 0.02414 0.02480 0.02492 0.03086 0.03951 Eigenvalues --- 0.04553 0.04724 0.05131 0.05246 0.05502 Eigenvalues --- 0.05580 0.05736 0.05851 0.05975 0.06625 Eigenvalues --- 0.06991 0.08400 0.08458 0.09659 0.12715 Eigenvalues --- 0.15429 0.15707 0.15884 0.15940 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16018 0.16028 0.16365 0.16789 0.18248 Eigenvalues --- 0.19028 0.19558 0.20739 0.22032 0.22393 Eigenvalues --- 0.22587 0.22909 0.23255 0.23481 0.23849 Eigenvalues --- 0.23992 0.24438 0.24653 0.24966 0.24983 Eigenvalues --- 0.25038 0.25226 0.25335 0.25818 0.26689 Eigenvalues --- 0.27223 0.27630 0.29148 0.29843 0.30773 Eigenvalues --- 0.31341 0.33048 0.33827 0.34439 0.34468 Eigenvalues --- 0.34541 0.34597 0.34752 0.34804 0.35323 Eigenvalues --- 0.35414 0.35449 0.35480 0.35489 0.35527 Eigenvalues --- 0.35668 0.35855 0.35896 0.36002 0.36327 Eigenvalues --- 0.39250 0.39689 0.40992 0.41626 0.42349 Eigenvalues --- 0.42932 0.43534 0.45365 0.46400 0.46588 Eigenvalues --- 0.46714 0.46781 0.46845 0.47439 0.47623 Eigenvalues --- 0.47875 0.48038 0.50638 0.51068 0.52028 Eigenvalues --- 0.52736 0.53765 0.54194 0.56702 0.59904 Eigenvalues --- 0.63540 0.67345 1.25925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.42360300D-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: 2.12345 -1.12345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034738 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28441 -0.00001 0.00003 -0.00002 0.00001 3.28442 R2 3.24100 -0.00000 -0.00002 0.00000 -0.00002 3.24098 R3 2.56070 0.00000 -0.00001 0.00000 -0.00001 2.56069 R4 2.53956 -0.00000 0.00001 -0.00000 0.00001 2.53957 R5 2.65157 -0.00000 0.00003 -0.00001 0.00002 2.65159 R6 1.84660 0.00001 0.00005 -0.00002 0.00004 1.84663 R7 2.55181 -0.00000 0.00002 -0.00000 0.00001 2.55182 R8 2.54404 0.00000 -0.00002 0.00001 -0.00001 2.54402 R9 2.73157 -0.00000 0.00000 -0.00001 -0.00001 2.73156 R10 2.49765 0.00000 -0.00001 0.00000 -0.00000 2.49764 R11 2.56659 -0.00000 0.00001 -0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00001 -0.00000 0.00000 2.49746 R13 2.46539 0.00001 -0.00003 0.00001 -0.00002 2.46538 R14 2.60514 0.00000 0.00001 0.00000 0.00001 2.60516 R15 2.19778 -0.00000 -0.00000 -0.00000 -0.00000 2.19777 R16 2.04435 -0.00000 0.00000 -0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 0.00000 2.04294 R18 2.93709 0.00000 -0.00001 -0.00000 -0.00002 2.93707 R19 2.06217 0.00000 0.00001 0.00000 0.00001 2.06218 R20 2.06237 -0.00000 0.00001 -0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00003 -0.00002 0.00001 2.95983 R22 2.88180 0.00000 -0.00001 -0.00001 -0.00002 2.88178 R23 2.89966 -0.00000 -0.00002 0.00000 -0.00002 2.89964 R24 2.84259 0.00000 -0.00000 0.00000 -0.00000 2.84259 R25 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R26 2.06430 0.00000 -0.00000 0.00000 -0.00000 2.06430 R27 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06560 R28 2.06492 0.00000 -0.00000 0.00000 -0.00000 2.06492 R29 2.59243 0.00000 0.00000 0.00000 0.00000 2.59243 R30 2.04194 0.00000 0.00000 -0.00000 0.00000 2.04194 R31 2.77708 0.00000 -0.00002 0.00001 -0.00001 2.77707 R32 2.70102 -0.00000 0.00001 -0.00000 0.00001 2.70102 R33 2.65130 0.00000 -0.00001 0.00001 -0.00000 2.65130 R34 2.65013 0.00000 -0.00001 0.00000 -0.00000 2.65013 R35 2.61767 -0.00000 0.00000 -0.00000 -0.00000 2.61767 R36 2.05055 -0.00000 -0.00000 -0.00000 -0.00000 2.05054 R37 2.65068 0.00000 -0.00001 0.00000 -0.00001 2.65067 R38 2.04973 0.00000 -0.00000 0.00000 0.00000 2.04973 R39 2.64881 -0.00000 -0.00000 -0.00000 -0.00000 2.64881 R40 2.61960 -0.00000 -0.00000 0.00000 -0.00000 2.61960 R41 2.04993 0.00000 -0.00000 0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R43 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00001 -0.00001 0.00001 2.63939 R45 2.62052 0.00000 -0.00001 0.00000 -0.00000 2.62052 R46 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.62003 -0.00000 -0.00001 0.00000 -0.00001 2.62002 R48 2.62932 0.00000 0.00000 0.00000 0.00001 2.62933 R49 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R50 2.61843 -0.00000 0.00000 -0.00001 -0.00000 2.61843 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56399 0.00000 -0.00001 0.00000 -0.00001 1.56398 A2 1.85817 -0.00000 0.00001 -0.00003 -0.00002 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.11005 0.00000 -0.00000 0.00000 -0.00000 2.11005 A5 2.25931 -0.00000 -0.00000 -0.00000 -0.00001 2.25931 A6 1.78716 -0.00000 -0.00001 -0.00000 -0.00001 1.78715 A7 1.78471 -0.00000 -0.00001 0.00000 -0.00001 1.78470 A8 1.96120 0.00000 0.00001 0.00001 0.00002 1.96121 A9 2.01091 0.00000 0.00001 0.00000 0.00001 2.01092 A10 2.12125 -0.00000 0.00001 -0.00000 0.00000 2.12126 A11 2.15100 -0.00000 -0.00001 0.00000 -0.00001 2.15098 A12 1.92861 -0.00000 0.00001 -0.00000 0.00000 1.92861 A13 2.14606 0.00000 -0.00001 0.00001 0.00000 2.14606 A14 2.20847 -0.00000 -0.00000 -0.00000 -0.00000 2.20847 A15 1.96936 -0.00000 0.00000 -0.00000 -0.00000 1.96936 A16 1.89904 0.00000 -0.00002 0.00001 -0.00000 1.89904 A17 1.85743 0.00000 -0.00001 0.00000 -0.00001 1.85741 A18 1.92811 0.00000 -0.00001 0.00001 -0.00001 1.92810 A19 1.91205 0.00000 0.00004 -0.00002 0.00003 1.91208 A20 1.89532 -0.00000 -0.00000 -0.00000 -0.00000 1.89532 A21 1.91820 -0.00000 0.00001 0.00001 0.00001 1.91821 A22 1.92582 0.00000 -0.00004 0.00003 -0.00001 1.92581 A23 1.87140 -0.00000 0.00002 -0.00002 0.00000 1.87140 A24 1.90721 0.00000 -0.00000 -0.00000 -0.00000 1.90720 A25 1.91488 -0.00000 0.00000 -0.00001 -0.00000 1.91487 A26 1.92615 -0.00000 0.00001 -0.00000 0.00001 1.92616 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92842 0.00000 -0.00001 0.00000 -0.00001 1.92841 A29 1.88423 -0.00000 -0.00001 -0.00000 -0.00002 1.88421 A30 1.91088 -0.00000 0.00003 -0.00001 0.00001 1.91090 A31 1.90235 0.00000 0.00001 0.00000 0.00001 1.90236 A32 1.89007 -0.00000 -0.00002 0.00001 -0.00000 1.89007 A33 1.92409 -0.00000 0.00002 -0.00002 0.00000 1.92409 A34 1.92653 0.00000 0.00000 0.00001 0.00001 1.92654 A35 1.93089 0.00000 -0.00003 0.00002 -0.00001 1.93087 A36 1.89653 0.00000 0.00001 -0.00000 0.00001 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 -0.00000 0.00000 -0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00001 -0.00001 1.98171 A40 2.14228 0.00001 -0.00000 0.00001 0.00000 2.14228 A41 2.15890 -0.00001 0.00000 -0.00000 0.00000 2.15890 A42 1.92821 0.00000 0.00002 0.00000 0.00002 1.92824 A43 2.10614 -0.00000 -0.00001 -0.00001 -0.00002 2.10611 A44 2.24855 0.00000 -0.00001 0.00001 0.00000 2.24856 A45 1.98957 -0.00000 -0.00002 -0.00001 -0.00003 1.98955 A46 2.08857 -0.00000 -0.00002 0.00001 -0.00001 2.08856 A47 2.20494 0.00000 0.00003 0.00000 0.00004 2.20498 A48 2.11558 -0.00000 0.00001 -0.00000 0.00001 2.11558 A49 2.09339 0.00000 0.00001 0.00001 0.00001 2.09340 A50 2.07422 -0.00000 -0.00001 -0.00001 -0.00002 2.07420 A51 2.10899 0.00000 0.00001 0.00000 0.00001 2.10900 A52 2.09833 0.00000 0.00002 0.00000 0.00002 2.09835 A53 2.07571 -0.00000 -0.00003 -0.00000 -0.00003 2.07568 A54 2.09073 0.00000 0.00001 0.00000 0.00001 2.09073 A55 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09968 A56 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00001 0.00000 0.00001 2.09420 A58 2.09615 0.00000 0.00001 0.00000 0.00001 2.09616 A59 2.09284 -0.00000 -0.00001 -0.00000 -0.00002 2.09282 A60 2.09074 0.00000 0.00001 0.00000 0.00001 2.09075 A61 2.09278 -0.00000 -0.00001 -0.00000 -0.00001 2.09278 A62 2.09966 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A63 2.10881 0.00000 0.00001 0.00000 0.00001 2.10882 A64 2.08257 0.00000 0.00000 0.00001 0.00001 2.08258 A65 2.09178 -0.00000 -0.00001 -0.00001 -0.00002 2.09176 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A67 2.14155 0.00000 -0.00000 -0.00000 -0.00001 2.14154 A68 2.04189 0.00000 -0.00000 0.00001 0.00001 2.04190 A69 2.09512 -0.00000 -0.00001 -0.00000 -0.00001 2.09511 A70 2.08643 -0.00000 0.00001 -0.00001 0.00000 2.08643 A71 2.10164 0.00000 -0.00000 0.00001 0.00001 2.10164 A72 2.07031 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 -0.00001 0.00000 -0.00001 2.07618 A74 2.13668 -0.00000 0.00001 -0.00000 0.00001 2.13669 A75 2.06238 0.00000 -0.00001 0.00000 -0.00000 2.06238 A76 2.10063 -0.00000 0.00000 -0.00000 0.00000 2.10063 A77 2.12017 -0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 -0.00000 0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08345 -0.00000 -0.00000 -0.00000 -0.00000 2.08344 A82 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 A83 2.14776 -0.00000 -0.00000 -0.00000 -0.00001 2.14775 A84 3.14090 0.00000 0.00002 -0.00001 0.00001 3.14091 A85 3.14256 0.00000 -0.00010 0.00016 0.00006 3.14262 D1 0.00073 0.00000 -0.00003 0.00007 0.00004 0.00077 D2 3.11692 -0.00000 0.00002 0.00001 0.00004 3.11695 D3 0.00683 -0.00000 0.00001 -0.00006 -0.00006 0.00677 D4 -3.11157 -0.00000 -0.00002 -0.00004 -0.00005 -3.11162 D5 1.26628 -0.00000 -0.00002 0.00002 -0.00000 1.26628 D6 -0.83815 -0.00000 0.00000 0.00000 0.00000 -0.83814 D7 -2.93649 -0.00000 -0.00000 0.00000 0.00000 -2.93648 D8 0.00200 -0.00000 0.00006 -0.00005 0.00001 0.00202 D9 3.11477 0.00000 -0.00011 0.00000 -0.00011 3.11466 D10 -0.00311 0.00000 -0.00016 0.00024 0.00009 -0.00302 D11 -3.13435 -0.00000 0.00001 -0.00001 -0.00000 -3.13435 D12 -3.11267 0.00000 0.00004 0.00019 0.00023 -3.11245 D13 0.03927 -0.00000 0.00021 -0.00007 0.00014 0.03941 D14 -1.56597 -0.00000 -0.00004 -0.00009 -0.00014 -1.56610 D15 2.57084 -0.00000 -0.00001 -0.00011 -0.00012 2.57072 D16 0.53154 -0.00000 0.00000 -0.00011 -0.00011 0.53143 D17 1.54047 -0.00000 -0.00026 -0.00003 -0.00029 1.54018 D18 -0.60591 -0.00000 -0.00023 -0.00005 -0.00027 -0.60618 D19 -2.64521 -0.00000 -0.00021 -0.00005 -0.00026 -2.64547 D20 -0.00032 -0.00000 0.00005 -0.00017 -0.00011 -0.00043 D21 3.13364 0.00000 -0.00007 0.00009 0.00002 3.13367 D22 -0.00146 0.00001 -0.00014 0.00031 0.00016 -0.00130 D23 -3.13528 0.00000 -0.00002 0.00005 0.00003 -3.13526 D24 0.00268 -0.00001 0.00017 -0.00032 -0.00014 0.00253 D25 3.13346 -0.00000 -0.00000 -0.00005 -0.00005 3.13341 D26 -0.00813 -0.00000 0.00004 -0.00006 -0.00002 -0.00815 D27 -3.12404 0.00000 -0.00001 -0.00000 -0.00001 -3.12405 D28 0.01371 -0.00000 -0.00004 0.00002 -0.00003 0.01368 D29 3.14087 0.00000 -0.00002 0.00003 0.00002 3.14088 D30 0.91829 -0.00000 0.00009 -0.00006 0.00004 0.91833 D31 3.03391 0.00000 0.00004 -0.00002 0.00003 3.03394 D32 -1.13531 -0.00000 0.00006 -0.00003 0.00003 -1.13528 D33 3.04839 -0.00000 0.00006 -0.00004 0.00003 3.04842 D34 -1.11917 0.00000 0.00001 0.00000 0.00002 -1.11915 D35 0.99479 0.00000 0.00003 -0.00001 0.00002 0.99481 D36 -1.14757 -0.00000 0.00008 -0.00004 0.00004 -1.14754 D37 0.96805 0.00000 0.00003 -0.00000 0.00003 0.96808 D38 3.08201 -0.00000 0.00005 -0.00001 0.00003 3.08204 D39 -1.05373 0.00000 0.00000 0.00001 0.00001 -1.05372 D40 1.07603 -0.00000 0.00003 -0.00000 0.00003 1.07606 D41 3.13993 -0.00000 -0.00000 0.00001 0.00001 3.13994 D42 3.11846 -0.00000 0.00002 -0.00001 0.00001 3.11847 D43 -1.03496 -0.00000 0.00005 -0.00003 0.00002 -1.03494 D44 1.02894 -0.00000 0.00002 -0.00001 0.00000 1.02894 D45 1.01137 0.00000 0.00001 0.00000 0.00001 1.01138 D46 3.14113 0.00000 0.00004 -0.00001 0.00002 3.14115 D47 -1.07816 0.00000 0.00001 0.00000 0.00001 -1.07815 D48 -0.01313 0.00000 -0.00006 0.00004 -0.00003 -0.01316 D49 -3.14038 0.00000 -0.00004 0.00005 0.00001 -3.14037 D50 2.06942 -0.00000 -0.00004 0.00003 -0.00001 2.06941 D51 -1.05782 -0.00000 -0.00002 0.00004 0.00002 -1.05780 D52 -2.11126 -0.00000 -0.00004 0.00002 -0.00002 -2.11128 D53 1.04468 -0.00000 -0.00001 0.00003 0.00002 1.04470 D54 1.00682 0.00000 -0.00002 -0.00003 -0.00004 1.00677 D55 3.10220 0.00000 0.00001 -0.00004 -0.00003 3.10217 D56 -1.09011 0.00000 -0.00001 -0.00002 -0.00003 -1.09015 D57 -1.13303 -0.00000 -0.00002 -0.00002 -0.00004 -1.13307 D58 0.96235 -0.00000 0.00000 -0.00003 -0.00003 0.96232 D59 3.05323 0.00000 -0.00002 -0.00002 -0.00003 3.05319 D60 3.08560 -0.00000 -0.00003 -0.00003 -0.00006 3.08555 D61 -1.10220 -0.00000 -0.00000 -0.00004 -0.00004 -1.10225 D62 0.98867 0.00000 -0.00002 -0.00003 -0.00005 0.98863 D63 2.36129 0.00000 -0.00015 0.00007 -0.00008 2.36121 D64 -0.80829 0.00000 -0.00009 0.00000 -0.00009 -0.80838 D65 -1.77120 0.00000 -0.00014 0.00006 -0.00008 -1.77128 D66 1.34240 -0.00000 -0.00008 -0.00001 -0.00009 1.34231 D67 0.30097 0.00000 -0.00012 0.00006 -0.00006 0.30092 D68 -2.86861 0.00000 -0.00006 -0.00000 -0.00006 -2.86868 D69 -0.01289 0.00000 0.00002 0.00004 0.00006 -0.01283 D70 -3.13891 0.00000 -0.00001 0.00002 0.00001 -3.13890 D71 3.10309 0.00000 0.00004 0.00001 0.00006 3.10314 D72 -0.02293 -0.00000 0.00002 -0.00000 0.00001 -0.02292 D73 2.86816 0.00000 0.00058 0.00008 0.00065 2.86882 D74 -0.27502 0.00000 0.00057 0.00008 0.00065 -0.27437 D75 -0.28980 0.00000 0.00061 0.00010 0.00070 -0.28910 D76 2.85020 0.00000 0.00060 0.00010 0.00070 2.85090 D77 3.12936 0.00000 0.00004 0.00000 0.00004 3.12940 D78 -0.03143 0.00000 0.00006 0.00000 0.00007 -0.03137 D79 -0.01066 0.00000 0.00005 -0.00000 0.00004 -0.01061 D80 3.11173 0.00000 0.00007 -0.00000 0.00007 3.11180 D81 -3.13251 -0.00000 -0.00003 -0.00000 -0.00003 -3.13254 D82 0.00090 -0.00000 -0.00004 -0.00000 -0.00004 0.00086 D83 0.00753 -0.00000 -0.00004 0.00000 -0.00004 0.00749 D84 3.14094 -0.00000 -0.00005 0.00000 -0.00005 3.14089 D85 0.00635 -0.00000 -0.00002 0.00000 -0.00002 0.00633 D86 3.13837 0.00000 -0.00000 0.00000 0.00000 3.13837 D87 -3.11628 -0.00000 -0.00005 -0.00000 -0.00005 -3.11633 D88 0.01574 -0.00000 -0.00003 0.00000 -0.00003 0.01571 D89 3.13947 -0.00000 -0.00000 -0.00001 -0.00001 3.13946 D90 0.00121 -0.00000 -0.00001 -0.00000 -0.00001 0.00120 D91 0.00741 -0.00000 -0.00002 -0.00001 -0.00003 0.00738 D92 -3.13085 -0.00000 -0.00003 -0.00000 -0.00003 -3.13088 D93 3.14064 0.00000 0.00001 0.00001 0.00001 3.14066 D94 0.00250 0.00000 0.00001 0.00000 0.00001 0.00251 D95 -0.00429 0.00000 0.00002 0.00000 0.00002 -0.00427 D96 3.14075 0.00000 0.00002 -0.00000 0.00001 3.14077 D97 -0.00015 -0.00000 0.00001 -0.00000 0.00001 -0.00014 D98 -3.13352 0.00000 0.00002 -0.00000 0.00002 -3.13350 D99 3.13798 0.00000 0.00001 0.00000 0.00001 3.13799 D100 0.00461 0.00000 0.00002 0.00000 0.00002 0.00463 D101 -3.12806 0.00000 0.00003 -0.00000 0.00003 -3.12804 D102 0.01255 -0.00000 0.00003 -0.00001 0.00003 0.01257 D103 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 D104 3.14059 0.00000 0.00001 -0.00002 -0.00000 3.14059 D105 -0.01113 -0.00000 -0.00002 -0.00002 -0.00004 -0.01117 D106 3.12826 -0.00000 -0.00003 0.00001 -0.00003 3.12824 D107 -3.13882 -0.00000 -0.00000 -0.00001 -0.00001 -3.13883 D108 0.00057 -0.00000 -0.00001 0.00002 0.00001 0.00058 D109 3.14120 0.00000 -0.00001 0.00001 0.00000 3.14121 D110 -0.00053 0.00000 0.00001 -0.00000 0.00001 -0.00052 D111 0.00060 0.00000 -0.00001 0.00001 0.00000 0.00060 D112 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D113 -3.14121 -0.00000 -0.00001 0.00000 -0.00000 -3.14121 D114 0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00003 D115 0.00052 -0.00000 -0.00002 0.00002 -0.00001 0.00052 D116 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D117 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00003 D118 -3.14081 0.00000 0.00002 -0.00001 0.00001 -3.14080 D119 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 0.00000 -0.00001 0.00001 0.00000 0.00115 D121 3.13885 0.00000 -0.00001 0.00002 0.00001 3.13886 D122 -0.00058 0.00000 -0.00000 -0.00000 -0.00001 -0.00059 D123 -0.00348 0.00000 -0.00001 0.00002 0.00000 -0.00348 D124 3.14027 -0.00000 -0.00000 -0.00001 -0.00001 3.14026 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002144 0.000006 NO RMS Displacement 0.000347 0.000004 NO Predicted change in Energy=-6.330140D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964663 7.977514 6.695182 2 9 0 -2.003061 10.812756 2.790555 3 9 0 2.382450 9.359766 -0.049408 4 8 0 1.084592 8.430804 4.470822 5 7 0 1.112501 11.208334 5.094502 6 7 0 2.114254 10.936149 5.958151 7 7 0 2.698674 12.629529 4.575375 8 7 0 -0.487499 7.380450 6.491537 9 7 0 3.763893 4.202686 11.977397 10 6 0 3.038354 11.813141 5.606291 11 6 0 1.478946 12.215423 4.279732 12 6 0 -0.110888 10.438606 5.110397 13 6 0 -0.054175 9.196486 4.177896 14 6 0 -1.351187 8.341202 4.376537 15 6 0 -1.364271 7.115215 3.453912 16 6 0 -1.472763 7.893648 5.807493 17 6 0 -2.182932 7.278321 8.052178 18 6 0 -0.862856 7.032133 7.771497 19 6 0 2.980522 4.685401 11.266121 20 6 0 0.124801 6.437128 8.682605 21 6 0 -0.109402 6.368171 10.064204 22 6 0 0.820718 5.792681 10.914205 23 6 0 2.016671 5.277777 10.392600 24 6 0 2.266230 5.348809 9.015136 25 6 0 1.326489 5.923676 8.173675 26 6 0 0.066466 9.648068 2.726324 27 6 0 1.183261 9.291885 1.968430 28 6 0 1.295066 9.718965 0.653860 29 6 0 0.327652 10.500809 0.041417 30 6 0 -0.791123 10.863517 0.784871 31 6 0 -0.900616 10.436275 2.098415 32 1 0 3.989843 11.868706 6.118080 33 1 0 0.834091 12.611856 3.507892 34 1 0 0.911099 7.992766 5.326936 35 1 0 -2.211492 8.973590 4.140424 36 1 0 -2.733094 7.070455 8.958653 37 1 0 -1.019134 6.783372 10.485443 38 1 0 0.632087 5.746648 11.981354 39 1 0 3.191488 4.951279 8.611889 40 1 0 1.515230 5.972329 7.107146 41 1 0 1.958941 8.682294 2.414597 42 1 0 0.449237 10.815900 -0.988796 43 1 0 -1.580313 11.473067 0.358635 44 1 0 -0.939958 11.089843 4.828652 45 1 0 -0.258074 10.114440 6.142057 46 1 0 -0.481462 6.497458 3.633699 47 1 0 -2.256878 6.511177 3.636080 48 1 0 -1.367074 7.422507 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920304 0.000000 3 F 8.717324 5.423033 0.000000 4 O 4.642167 4.246244 4.793734 0.000000 5 N 5.442760 3.895046 5.611576 2.846827 0.000000 6 N 5.923861 5.196265 6.216726 3.090163 1.350364 7 N 7.629430 5.347201 5.672740 4.499499 2.192084 8 N 2.556227 5.270192 7.412036 2.767310 4.377717 9 N 9.350111 12.702317 13.158567 9.022434 10.172670 10 C 7.206520 5.860461 6.199693 4.067761 2.082457 11 C 6.598479 4.038501 5.264271 3.809905 1.346240 12 C 4.088098 3.016948 5.831315 2.422705 1.445481 13 C 4.036528 2.887075 4.881999 1.403162 2.499766 14 C 2.848103 3.008132 5.879329 2.439249 3.847815 15 C 3.716268 3.810500 5.599035 2.960035 5.057624 16 C 1.738042 4.231350 7.163482 2.935182 4.263695 17 C 1.715054 6.341077 9.529471 4.983075 5.920534 18 C 2.543578 6.356332 8.781597 4.079619 5.339381 19 C 8.190037 11.585154 12.257593 7.987408 9.172079 20 C 3.983394 7.641346 9.480867 4.757632 6.050986 21 C 4.700299 8.731910 10.837164 6.079968 7.044016 22 C 6.074764 9.958342 11.634600 6.967533 7.955085 23 C 6.765587 10.226697 11.217484 6.773316 8.003678 24 C 6.297183 9.318100 9.912984 5.616561 7.143983 25 C 4.981784 7.997937 8.974457 4.478318 6.120025 26 C 5.265959 2.375619 3.626513 2.358301 3.022728 27 C 6.424565 3.625132 2.348262 2.648237 3.667439 28 C 7.594439 4.079152 1.343881 4.033962 4.687307 29 C 7.840851 3.617637 2.352111 4.947475 5.162388 30 C 6.927125 2.343958 3.609551 4.798190 4.723939 31 C 5.606787 1.355057 4.068236 3.686635 3.691240 32 H 7.989966 6.935585 6.849555 4.793028 3.124563 33 H 6.787228 3.435224 5.062400 4.297811 2.136520 34 H 4.110214 4.783085 5.739220 0.977195 3.230242 35 H 2.843628 2.290878 6.229618 3.356777 4.117436 36 H 2.449424 7.251427 10.609189 6.046974 6.844144 37 H 4.424606 8.741588 11.366252 6.581441 7.292901 38 H 6.771779 10.820363 12.682967 7.988589 8.802814 39 H 7.122503 9.758493 9.752301 5.804701 7.472947 40 H 4.925436 7.378419 7.965116 3.630393 5.623937 41 H 6.562164 4.514163 2.590299 2.248510 3.778786 42 H 8.874383 4.505249 2.596168 5.991643 6.131920 43 H 7.367981 2.555183 4.509549 5.767768 5.454335 44 H 4.155714 2.315341 6.150369 3.361150 2.072994 45 H 3.492566 3.842549 6.773193 2.725877 2.042658 46 H 4.210645 4.652736 5.473581 2.625095 5.183340 47 H 3.465432 4.391232 6.574241 3.942991 5.961795 48 H 4.611222 3.470833 4.882368 3.360608 5.264271 6 7 8 9 10 6 N 0.000000 7 N 2.262997 0.000000 8 N 4.438087 6.432435 0.000000 9 N 9.181075 11.266601 7.633294 0.000000 10 C 1.321697 1.358182 5.732718 9.951704 0.000000 11 C 2.203917 1.321600 5.668859 11.343676 2.086467 12 C 2.432590 3.602781 3.376641 10.052677 3.471741 13 C 3.301185 4.418366 2.972994 10.017379 4.295455 14 C 4.609180 5.901751 2.478352 10.053080 5.730160 15 C 5.742028 6.940668 3.172734 10.364877 6.788693 16 C 4.705976 6.430209 1.304620 8.894576 5.979389 17 C 6.019174 8.034529 2.306625 7.760902 7.335447 18 C 5.233808 7.364138 1.378591 6.863102 6.539540 19 C 8.246018 10.390125 6.487458 1.163012 9.101742 20 C 5.623323 7.863841 2.462833 5.393642 6.844999 21 C 6.532285 8.787329 3.732508 4.832395 7.709025 22 C 7.258854 9.510519 4.877749 3.510091 8.326932 23 C 7.189647 9.399654 5.090225 2.592332 8.164776 24 C 6.370763 8.538582 4.251957 3.511635 7.348741 25 C 5.536606 7.732989 2.870946 4.834361 6.648890 26 C 4.036991 4.385958 4.430101 11.353655 4.670532 27 C 4.414547 4.498056 5.186861 11.521243 4.799181 28 C 5.503463 5.081317 6.536411 12.835377 5.652539 29 C 6.195903 5.541659 7.211461 13.926296 6.327555 30 C 5.933744 5.446596 6.692532 13.798097 6.229990 31 C 4.923097 4.888823 5.367332 12.578138 5.451279 32 H 2.100731 2.150792 6.350630 9.651451 1.081825 33 H 3.232736 2.148605 6.165740 12.289442 3.146427 34 H 3.241839 5.025918 1.920235 8.168951 4.381612 35 H 5.086045 6.137166 3.322346 10.949196 6.145950 36 H 6.887916 8.923034 3.350440 7.716719 8.187858 37 H 6.896380 9.106512 4.073134 5.635886 8.097402 38 H 8.087442 10.319562 5.836170 3.491711 9.123261 39 H 6.634865 8.688604 4.892005 3.494951 7.492812 40 H 5.130158 7.220022 2.524421 5.648669 6.219932 41 H 4.202471 4.560355 4.929636 10.713164 4.599374 42 H 7.144706 6.269707 8.284635 14.927950 7.154941 43 H 6.729984 6.117845 7.453606 14.711036 6.998973 44 H 3.260000 3.959094 4.090172 10.984703 4.117627 45 H 2.517334 4.185992 2.765768 9.229098 3.746875 46 H 5.642942 6.971536 2.991145 9.638792 6.673583 47 H 6.639216 7.929313 3.469867 10.543073 7.748035 48 H 6.089995 6.953603 4.180037 11.327798 6.995125 11 12 13 14 15 11 C 0.000000 12 C 2.524808 0.000000 13 C 3.387449 1.554232 0.000000 14 C 4.798814 2.544798 1.566273 0.000000 15 C 5.897286 3.919164 2.563629 1.534422 0.000000 16 C 5.452007 2.969421 2.522968 1.504234 2.481345 17 C 7.212189 4.789033 4.818819 3.915591 4.673420 18 C 6.674051 4.387592 4.272277 3.671223 4.347397 19 C 10.381021 8.974917 8.933208 8.921600 9.263467 20 C 7.389702 5.369175 5.285687 4.934193 5.478719 21 C 8.376952 6.411603 6.530776 6.146905 6.769692 22 C 9.257490 7.492443 7.597972 7.345287 7.885382 23 C 9.262140 7.685202 7.633297 7.544538 7.934250 24 C 8.378202 6.841324 6.602105 6.599752 6.872259 25 C 7.400819 5.642191 5.346379 5.237618 5.562024 26 C 3.316548 2.517978 1.524973 2.537881 2.998622 27 C 3.738532 3.586329 2.534185 3.623011 3.665307 28 C 4.406025 4.728141 3.809497 4.770661 4.657454 29 C 4.714732 5.088296 4.354023 5.125980 5.096075 30 C 4.381200 4.399255 3.851585 4.424456 4.637031 31 C 3.685895 3.113794 2.564718 3.127649 3.616876 32 H 3.131188 4.458319 5.221030 6.633465 7.639372 33 H 1.081079 2.860773 3.592029 4.875292 5.920201 34 H 4.387474 2.659602 1.923796 2.478428 3.075000 35 H 4.914084 2.738550 2.169125 1.093522 2.154679 36 H 8.130454 5.747127 5.878116 4.951792 5.672552 37 H 8.617334 6.563289 6.821980 6.313147 7.047813 38 H 10.093424 8.353235 8.559573 8.276372 8.864293 39 H 8.629495 7.299103 6.943803 7.075711 7.214034 40 H 6.853598 5.155473 4.630197 4.613473 4.789972 41 H 4.023944 3.825724 2.725116 3.862965 3.818331 42 H 5.547644 6.136469 5.437889 6.176768 6.059830 43 H 5.028434 5.080213 4.700922 5.099472 5.349606 44 H 2.723846 1.091259 2.189268 2.815768 4.227011 45 H 3.301458 1.091361 2.177645 2.730628 4.176738 46 H 6.079119 4.224998 2.786302 2.169705 1.092382 47 H 6.849021 4.712068 3.515160 2.171991 1.093066 48 H 5.880930 4.241742 2.830686 2.174858 1.092709 16 17 18 19 20 16 C 0.000000 17 C 2.433429 0.000000 18 C 2.229687 1.371857 0.000000 19 C 7.740880 6.611651 5.700097 0.000000 20 C 3.597212 2.535878 1.469563 4.230632 0.000000 21 C 4.722862 3.029216 2.503007 3.718057 1.403005 22 C 5.979350 4.406841 3.774557 2.452482 2.424800 23 C 6.327886 5.207343 4.270787 1.429321 2.801312 24 C 5.544840 4.944224 3.764492 2.453010 2.425022 25 C 4.161180 3.763756 2.486695 3.719190 1.402389 26 C 3.865335 6.248216 5.758517 10.297957 6.766891 27 C 4.873186 7.238624 6.555048 10.530760 7.372253 28 C 6.128017 8.531607 7.907998 11.865817 8.752183 29 C 6.579242 8.992205 8.555884 12.917070 9.551167 30 C 5.874648 8.222196 7.968537 12.737780 9.099782 31 C 4.533163 6.860342 6.616152 11.497070 7.771500 32 H 6.762959 7.931930 7.048043 8.894995 7.142645 33 H 5.733344 7.628863 7.224352 11.297167 8.087522 34 H 2.433836 4.184543 3.169480 7.105990 3.781373 35 H 2.119225 4.263399 4.332755 9.804139 5.702922 36 H 3.492261 1.080547 2.215535 6.607443 2.940216 37 H 4.829256 2.742295 2.729800 4.583468 2.163030 38 H 6.867064 5.070383 4.648680 2.674500 3.408204 39 H 6.186874 5.883264 4.633996 2.675845 3.408418 40 H 3.782680 4.034241 2.686976 4.593510 2.152069 41 H 4.889816 7.135024 6.275504 9.765668 6.905995 42 H 7.643506 10.058926 9.632300 13.934612 10.621436 43 H 6.520265 8.783487 8.671052 13.632566 9.877072 44 H 3.384919 5.144298 5.013112 9.890807 6.134690 45 H 2.553296 3.923928 3.538566 8.137506 4.485934 46 H 2.767201 4.798718 4.189595 8.574541 5.085533 47 H 2.690929 4.482845 4.395039 9.432992 5.580797 48 H 3.436281 5.707327 5.403947 10.242432 6.526956 21 22 23 24 25 21 C 0.000000 22 C 1.385212 0.000000 23 C 2.411844 1.402677 0.000000 24 C 2.789851 2.427548 1.401688 0.000000 25 C 2.415255 2.789886 2.411879 1.386233 0.000000 26 C 8.039474 9.081536 9.037396 7.929171 6.718064 27 C 8.704059 9.612636 9.368793 8.147193 7.061899 28 C 10.087365 10.996153 10.727903 9.484322 8.423350 29 C 10.850161 11.858630 11.716648 10.527528 9.385172 30 C 10.333388 11.441801 11.462663 10.368061 9.136779 31 C 8.979381 10.111583 10.193830 9.151626 7.888747 32 H 7.914012 8.364463 8.099708 7.339812 6.830982 33 H 9.102693 10.067512 10.128495 9.226734 8.169684 34 H 5.111011 6.005507 5.852726 4.736001 3.543671 35 H 6.804276 8.074441 8.403934 7.546645 6.171418 36 H 2.932440 4.252819 5.275430 5.287768 4.290862 37 H 1.085101 2.133157 3.389918 3.874711 3.403717 38 H 2.147455 1.084670 2.158948 3.409860 3.874526 39 H 3.874620 3.410156 2.158176 1.084777 2.148444 40 H 3.397104 3.874057 3.395298 2.143176 1.084193 41 H 8.255284 9.049241 8.674249 7.400924 6.416928 42 H 11.927414 12.924866 12.753973 11.544228 10.423738 43 H 11.064430 12.225047 12.328842 11.279957 10.015991 44 H 7.098945 8.257958 8.572006 7.795240 6.558601 45 H 5.425853 6.528001 6.828974 6.110478 4.919432 46 H 6.442557 7.429546 7.308285 6.150534 4.920294 47 H 6.778856 7.934667 8.089194 7.123472 5.811665 48 H 7.832758 8.935555 8.935685 7.822467 6.540326 26 27 28 29 30 26 C 0.000000 27 C 1.395887 0.000000 28 C 2.410309 1.386719 0.000000 29 C 2.829154 2.430420 1.386455 0.000000 30 C 2.445816 2.787298 2.383139 1.391380 0.000000 31 C 1.396706 2.380980 2.724388 2.396675 1.385613 32 H 5.641642 5.633516 6.460720 7.225554 7.232645 33 H 3.159769 3.676149 4.089843 4.090166 3.621168 34 H 3.196344 3.611281 4.996482 5.879406 5.636411 35 H 2.764723 4.042675 5.000766 5.057817 4.104754 36 H 7.302297 8.314794 9.602617 10.032576 9.217878 37 H 8.341998 9.147825 10.518234 11.167402 10.526190 38 H 10.059651 10.636313 12.022103 12.855226 12.392301 39 H 8.152635 8.185927 9.468763 10.604331 10.586688 40 H 5.899286 6.126668 7.465296 8.475966 8.319504 41 H 2.147406 1.082749 2.148397 3.405890 3.869960 42 H 3.913115 3.406845 2.148723 1.084160 2.164869 43 H 3.412983 3.871218 3.381099 2.164772 1.084457 44 H 2.740691 3.990186 4.929860 4.987125 4.052843 45 H 3.462666 4.491459 5.717425 6.140860 5.435503 46 H 3.324138 3.654210 4.734300 5.439299 5.222469 47 H 4.008200 4.727362 5.639135 5.959745 5.405617 48 H 2.666685 3.192122 3.927883 4.235092 3.846827 31 32 33 34 35 31 C 0.000000 32 H 6.490466 0.000000 33 H 3.119133 4.162226 0.000000 34 H 4.435809 5.012732 4.964962 0.000000 35 H 2.833310 7.123860 4.786716 3.481437 0.000000 36 H 7.858090 8.734411 8.552352 5.226869 5.206661 37 H 9.148770 8.368054 9.278571 5.639027 6.817481 38 H 11.046007 9.117681 10.907403 7.028810 8.943114 39 H 9.447531 7.396436 9.502239 5.024115 8.084874 40 H 7.130954 6.470643 7.583000 2.759762 5.630051 41 H 3.369493 5.290895 4.231080 3.170985 4.522814 42 H 3.390736 8.009493 4.857343 6.933389 6.064857 43 H 2.136296 8.022117 4.128439 6.557716 4.576866 44 H 2.807649 5.154822 2.684805 3.642333 2.563003 45 H 4.107003 4.595958 3.790611 2.555952 3.020581 46 H 4.248184 7.417211 6.255587 2.653719 3.062842 47 H 4.428347 8.595636 6.840235 3.884608 2.513942 48 H 3.065054 7.889863 5.743707 3.748492 2.475790 36 37 38 39 40 36 H 0.000000 37 H 2.313259 0.000000 38 H 4.713134 2.457453 0.000000 39 H 6.301731 4.959446 4.305397 0.000000 40 H 4.762585 4.300428 4.958707 2.473183 0.000000 41 H 8.212057 8.809847 10.094623 7.337989 5.436986 42 H 11.095374 12.250533 13.926793 11.579589 9.494251 43 H 9.729964 11.174095 13.144359 11.550757 9.240287 44 H 6.035539 7.109941 9.065441 8.310457 6.116244 45 H 4.829573 5.526322 7.346250 6.682648 4.607937 46 H 5.809759 6.878752 8.455002 6.376802 4.040715 47 H 5.373021 6.965621 8.864211 7.541661 5.154363 48 H 6.703455 8.112841 9.925012 8.087592 5.702456 41 42 43 44 45 41 H 0.000000 42 H 4.291219 0.000000 43 H 4.953958 2.523195 0.000000 44 H 4.475217 5.987287 4.531883 0.000000 45 H 4.567292 7.200097 6.086226 1.772402 0.000000 46 H 3.495038 6.393951 6.057243 4.767403 4.407302 47 H 4.896826 6.873367 5.984959 4.911282 4.822721 48 H 3.556617 5.131669 4.543276 4.416377 4.737055 46 47 48 46 H 0.000000 47 H 1.775470 0.000000 48 H 1.774535 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296823 0.0722141 0.0655162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2504848843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000484 -0.000044 0.000125 Rot= 1.000000 0.000004 -0.000007 0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2379 2269. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2614 2523. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610623 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008368 0.000001638 -0.000001533 2 9 -0.000002634 0.000001400 0.000001225 3 9 -0.000005639 0.000002334 0.000004056 4 8 -0.000004331 0.000002806 0.000006145 5 7 0.000003064 -0.000012059 0.000008512 6 7 -0.000007800 0.000004571 -0.000000149 7 7 -0.000007419 0.000004662 0.000010836 8 7 0.000011486 -0.000003405 0.000006004 9 7 0.000001111 -0.000002286 0.000001019 10 6 0.000008816 -0.000002720 -0.000008501 11 6 0.000006943 0.000003831 -0.000008956 12 6 -0.000000311 0.000013368 0.000002172 13 6 0.000004080 -0.000015881 0.000006866 14 6 0.000003756 0.000004622 -0.000000050 15 6 -0.000005366 -0.000000488 -0.000002160 16 6 -0.000023455 0.000003126 -0.000001865 17 6 0.000000300 -0.000003751 0.000002884 18 6 -0.000000971 0.000002325 -0.000005188 19 6 -0.000004706 0.000000939 -0.000004800 20 6 -0.000000608 -0.000000038 -0.000003099 21 6 0.000000513 -0.000002663 0.000007396 22 6 -0.000008074 0.000002983 0.000000895 23 6 0.000006417 -0.000004021 -0.000001439 24 6 -0.000000019 -0.000001078 -0.000001223 25 6 0.000002567 -0.000000771 -0.000002166 26 6 0.000000510 0.000003063 -0.000004180 27 6 -0.000001932 -0.000000258 0.000002007 28 6 0.000008997 -0.000000355 -0.000009354 29 6 -0.000002113 0.000000724 0.000003255 30 6 -0.000001161 0.000001310 0.000003080 31 6 0.000003089 -0.000000968 -0.000005767 32 1 -0.000000212 -0.000001111 0.000001318 33 1 0.000002073 -0.000001216 0.000000842 34 1 0.000001327 0.000003855 -0.000006586 35 1 0.000000916 0.000000423 0.000000381 36 1 -0.000002297 0.000000305 -0.000001612 37 1 0.000000458 -0.000001237 -0.000000095 38 1 -0.000000964 -0.000001100 0.000000059 39 1 0.000000586 -0.000000918 -0.000001862 40 1 0.000001198 -0.000001327 0.000000594 41 1 -0.000000642 0.000000472 0.000001982 42 1 0.000000755 0.000001336 -0.000000107 43 1 0.000000469 0.000001198 0.000000228 44 1 -0.000000264 -0.000002270 0.000003414 45 1 -0.000000395 -0.000002297 -0.000002277 46 1 0.000001426 0.000000401 0.000000515 47 1 0.000001971 0.000001192 -0.000000888 48 1 0.000000117 -0.000000666 -0.000001826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023455 RMS 0.000004612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011888 RMS 0.000002144 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.14D-09 DEPred=-6.33D-09 R= 6.54D-01 Trust test= 6.54D-01 RLast= 1.54D-03 DXMaxT set to 6.87D-02 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00176 0.00284 0.00312 0.00420 0.00743 Eigenvalues --- 0.00944 0.00946 0.01316 0.01599 0.01631 Eigenvalues --- 0.01792 0.01868 0.02045 0.02067 0.02069 Eigenvalues --- 0.02128 0.02137 0.02167 0.02172 0.02175 Eigenvalues --- 0.02182 0.02201 0.02206 0.02209 0.02228 Eigenvalues --- 0.02235 0.02251 0.02259 0.02266 0.02275 Eigenvalues --- 0.02417 0.02471 0.02504 0.03085 0.04511 Eigenvalues --- 0.04694 0.04843 0.05134 0.05422 0.05549 Eigenvalues --- 0.05631 0.05758 0.05909 0.06211 0.06645 Eigenvalues --- 0.06989 0.08411 0.08535 0.09704 0.12745 Eigenvalues --- 0.15421 0.15549 0.15732 0.15921 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16005 Eigenvalues --- 0.16019 0.16047 0.16235 0.16799 0.18236 Eigenvalues --- 0.19059 0.19579 0.20558 0.21996 0.22227 Eigenvalues --- 0.22566 0.22871 0.23060 0.23492 0.23751 Eigenvalues --- 0.23991 0.24521 0.24623 0.24950 0.24981 Eigenvalues --- 0.25047 0.25228 0.25326 0.25824 0.26727 Eigenvalues --- 0.27249 0.27732 0.29215 0.29797 0.30852 Eigenvalues --- 0.31552 0.33191 0.33936 0.34467 0.34537 Eigenvalues --- 0.34557 0.34659 0.34802 0.34857 0.35323 Eigenvalues --- 0.35414 0.35449 0.35475 0.35487 0.35519 Eigenvalues --- 0.35670 0.35877 0.35956 0.36018 0.36356 Eigenvalues --- 0.39261 0.39714 0.41070 0.41628 0.42347 Eigenvalues --- 0.42998 0.43591 0.45370 0.46411 0.46613 Eigenvalues --- 0.46749 0.46796 0.47069 0.47534 0.47559 Eigenvalues --- 0.47811 0.48001 0.50868 0.51045 0.52101 Eigenvalues --- 0.53541 0.54123 0.55320 0.56713 0.60304 Eigenvalues --- 0.65574 0.68029 1.26120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.57188588D-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: 1.08169 -0.08169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019202 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28442 -0.00001 0.00000 -0.00002 -0.00002 3.28440 R2 3.24098 0.00000 -0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 -0.00000 0.00000 0.00000 2.56069 R4 2.53957 -0.00001 0.00000 -0.00001 -0.00001 2.53956 R5 2.65159 -0.00001 0.00000 -0.00001 -0.00001 2.65158 R6 1.84663 -0.00001 0.00000 0.00000 0.00000 1.84663 R7 2.55182 -0.00001 0.00000 -0.00001 -0.00001 2.55181 R8 2.54402 0.00001 -0.00000 0.00001 0.00001 2.54403 R9 2.73156 0.00000 -0.00000 -0.00000 -0.00000 2.73156 R10 2.49764 0.00000 -0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46538 0.00001 -0.00000 0.00002 0.00002 2.46539 R14 2.60516 -0.00000 0.00000 -0.00000 -0.00000 2.60516 R15 2.19777 0.00000 -0.00000 0.00000 0.00000 2.19777 R16 2.04435 -0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93707 0.00001 -0.00000 0.00001 0.00001 2.93709 R19 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95983 -0.00000 0.00000 -0.00000 -0.00000 2.95983 R22 2.88178 0.00001 -0.00000 0.00002 0.00001 2.88179 R23 2.89964 0.00000 -0.00000 0.00001 0.00001 2.89964 R24 2.84259 0.00000 -0.00000 0.00000 0.00000 2.84259 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06431 R27 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R29 2.59243 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77707 0.00000 -0.00000 0.00000 0.00000 2.77708 R32 2.70102 -0.00000 0.00000 -0.00001 -0.00000 2.70102 R33 2.65130 0.00001 -0.00000 0.00001 0.00001 2.65130 R34 2.65013 0.00000 -0.00000 0.00000 0.00000 2.65013 R35 2.61767 -0.00000 -0.00000 -0.00001 -0.00001 2.61767 R36 2.05054 -0.00000 -0.00000 -0.00000 -0.00000 2.05054 R37 2.65067 0.00001 -0.00000 0.00001 0.00001 2.65068 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64881 0.00000 -0.00000 0.00000 -0.00000 2.64881 R40 2.61960 -0.00000 -0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63940 R45 2.62052 0.00000 -0.00000 0.00001 0.00001 2.62053 R46 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 -0.00000 0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R50 2.61843 -0.00000 -0.00000 -0.00001 -0.00001 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56398 0.00000 -0.00000 0.00001 0.00000 1.56399 A2 1.85815 -0.00000 -0.00000 -0.00001 -0.00001 1.85814 A3 1.91340 -0.00000 0.00000 -0.00001 -0.00001 1.91339 A4 2.11005 0.00000 -0.00000 0.00001 0.00001 2.11005 A5 2.25931 0.00000 -0.00000 0.00000 0.00000 2.25931 A6 1.78715 0.00000 -0.00000 0.00001 0.00001 1.78716 A7 1.78470 0.00000 -0.00000 0.00001 0.00001 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 0.00000 1.96122 A9 2.01092 -0.00000 0.00000 -0.00001 -0.00001 2.01091 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15098 0.00000 -0.00000 0.00001 0.00001 2.15099 A12 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 -0.00000 0.00000 0.00000 2.20847 A15 1.96936 -0.00000 -0.00000 -0.00000 -0.00000 1.96935 A16 1.89904 0.00000 -0.00000 0.00003 0.00003 1.89907 A17 1.85741 0.00000 -0.00000 -0.00000 -0.00001 1.85741 A18 1.92810 0.00000 -0.00000 0.00001 0.00001 1.92811 A19 1.91208 -0.00000 0.00000 -0.00002 -0.00002 1.91206 A20 1.89532 -0.00000 -0.00000 -0.00001 -0.00001 1.89531 A21 1.91821 -0.00000 0.00000 -0.00001 -0.00001 1.91820 A22 1.92581 0.00000 -0.00000 0.00002 0.00002 1.92582 A23 1.87140 0.00000 0.00000 0.00000 0.00000 1.87140 A24 1.90720 0.00000 -0.00000 0.00000 0.00000 1.90721 A25 1.91487 0.00000 -0.00000 -0.00001 -0.00001 1.91486 A26 1.92616 -0.00000 0.00000 -0.00001 -0.00001 1.92616 A27 1.94669 -0.00000 -0.00000 -0.00000 -0.00000 1.94669 A28 1.92841 0.00000 -0.00000 0.00000 0.00000 1.92842 A29 1.88421 -0.00000 -0.00000 -0.00000 -0.00000 1.88420 A30 1.91090 -0.00000 0.00000 -0.00000 -0.00000 1.91089 A31 1.90236 0.00000 0.00000 0.00000 0.00001 1.90237 A32 1.89007 0.00000 -0.00000 -0.00000 -0.00000 1.89007 A33 1.92409 -0.00000 0.00000 -0.00002 -0.00002 1.92407 A34 1.92654 0.00000 0.00000 0.00001 0.00001 1.92655 A35 1.93087 0.00000 -0.00000 0.00001 0.00001 1.93088 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 -0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 -0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 -0.00000 -0.00000 -0.00000 -0.00000 1.98171 A40 2.14228 0.00001 0.00000 0.00002 0.00002 2.14230 A41 2.15890 -0.00001 0.00000 -0.00002 -0.00002 2.15888 A42 1.92824 -0.00000 0.00000 -0.00000 0.00000 1.92824 A43 2.10611 -0.00000 -0.00000 -0.00001 -0.00002 2.10610 A44 2.24856 0.00000 0.00000 0.00001 0.00001 2.24857 A45 1.98955 0.00000 -0.00000 -0.00000 -0.00001 1.98954 A46 2.08856 0.00000 -0.00000 0.00000 0.00000 2.08856 A47 2.20498 -0.00000 0.00000 -0.00000 0.00000 2.20498 A48 2.11558 -0.00000 0.00000 -0.00001 -0.00001 2.11558 A49 2.09340 0.00000 0.00000 0.00001 0.00001 2.09341 A50 2.07420 -0.00000 -0.00000 -0.00000 -0.00000 2.07420 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09835 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07568 -0.00000 -0.00000 -0.00000 -0.00001 2.07567 A54 2.09073 -0.00000 0.00000 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Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000928 0.000006 NO RMS Displacement 0.000192 0.000004 NO Predicted change in Energy=-3.058074D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964736 7.977427 6.695167 2 9 0 -2.003129 10.812747 2.790489 3 9 0 2.382401 9.359715 -0.049427 4 8 0 1.084520 8.430806 4.470803 5 7 0 1.112573 11.208218 5.094586 6 7 0 2.114167 10.935991 5.958400 7 7 0 2.698954 12.629253 4.575647 8 7 0 -0.487537 7.380536 6.491520 9 7 0 3.764052 4.202978 11.977363 10 6 0 3.038430 11.812842 5.606609 11 6 0 1.479244 12.215229 4.279813 12 6 0 -0.110908 10.438635 5.110360 13 6 0 -0.054236 9.196494 4.177874 14 6 0 -1.351272 8.341250 4.376527 15 6 0 -1.364412 7.115271 3.453887 16 6 0 -1.472843 7.893680 5.807481 17 6 0 -2.182978 7.278210 8.052133 18 6 0 -0.862877 7.032136 7.771461 19 6 0 2.980645 4.685623 11.266079 20 6 0 0.124819 6.437179 8.682561 21 6 0 -0.109449 6.368062 10.064146 22 6 0 0.820704 5.792630 10.914146 23 6 0 2.016762 5.277941 10.392557 24 6 0 2.266385 5.349131 9.015114 25 6 0 1.326608 5.923941 8.173653 26 6 0 0.066404 9.648061 2.726289 27 6 0 1.183202 9.291865 1.968408 28 6 0 1.295020 9.718928 0.653831 29 6 0 0.327610 10.500769 0.041377 30 6 0 -0.791170 10.863492 0.784819 31 6 0 -0.900674 10.436262 2.098363 32 1 0 3.989846 11.868336 6.118541 33 1 0 0.834548 12.611681 3.507853 34 1 0 0.911033 7.992816 5.326945 35 1 0 -2.211558 8.973675 4.140438 36 1 0 -2.733150 7.070269 8.958583 37 1 0 -1.019263 6.783090 10.485376 38 1 0 0.632018 5.746470 11.981280 39 1 0 3.191722 4.951769 8.611879 40 1 0 1.515410 5.972704 7.107140 41 1 0 1.958871 8.682279 2.414601 42 1 0 0.449206 10.815849 -0.988838 43 1 0 -1.580352 11.473039 0.358567 44 1 0 -0.939895 11.089947 4.828552 45 1 0 -0.258220 10.114474 6.142002 46 1 0 -0.481591 6.497518 3.633634 47 1 0 -2.257005 6.511228 3.636090 48 1 0 -1.367259 7.422564 2.405280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920390 0.000000 3 F 8.717347 5.423034 0.000000 4 O 4.642179 4.246254 4.793730 0.000000 5 N 5.442823 3.895235 5.611622 2.846737 0.000000 6 N 5.923781 5.196439 6.216959 3.090157 1.350361 7 N 7.629498 5.347529 5.672865 4.499372 2.192087 8 N 2.556221 5.270174 7.411996 2.767260 4.377549 9 N 9.350115 12.702286 13.158441 9.022354 10.172333 10 C 7.206481 5.860720 6.199915 4.067676 2.082466 11 C 6.598626 4.038807 5.264216 3.809743 1.346244 12 C 4.088214 3.016996 5.831300 2.422697 1.445480 13 C 4.036570 2.887091 4.881999 1.403157 2.499768 14 C 2.848109 3.008111 5.879341 2.439261 3.847810 15 C 3.716213 3.810431 5.599049 2.960070 5.057624 16 C 1.738029 4.231359 7.163486 2.935186 4.263655 17 C 1.715053 6.341151 9.529461 4.983066 5.920533 18 C 2.543579 6.356357 8.781557 4.079581 5.339263 19 C 8.190040 11.585132 12.257476 7.987331 9.171765 20 C 3.983397 7.641353 9.480797 4.757571 6.050789 21 C 4.700292 8.731973 10.837143 6.079965 7.043933 22 C 6.074757 9.958384 11.634557 6.967513 7.954940 23 C 6.765593 10.226683 11.217380 6.773242 8.003390 24 C 6.297199 9.318037 9.912827 5.616430 7.143580 25 C 4.981803 7.997877 8.974312 4.478178 6.119645 26 C 5.266006 2.375622 3.626511 2.358304 3.022811 27 C 6.424592 3.625135 2.348263 2.648234 3.667477 28 C 7.594478 4.079158 1.343876 4.033961 4.687385 29 C 7.840900 3.617636 2.352109 4.947471 5.162516 30 C 6.927191 2.343956 3.609552 4.798192 4.724104 31 C 5.606855 1.355059 4.068236 3.686641 3.691399 32 H 7.989861 6.935845 6.849882 4.792971 3.124571 33 H 6.787476 3.435576 5.062152 4.297613 2.136522 34 H 4.110213 4.783091 5.739226 0.977197 3.230081 35 H 2.843664 2.290850 6.229643 3.356781 4.117454 36 H 2.449413 7.251515 10.609179 6.046970 6.844172 37 H 4.424590 8.741706 11.366283 6.581486 7.292949 38 H 6.771765 10.820435 12.682953 7.988598 8.802738 39 H 7.122525 9.758387 9.752087 5.804525 7.472441 40 H 4.925479 7.378320 7.964921 3.630180 5.623456 41 H 6.562162 4.514159 2.590315 2.248487 3.778744 42 H 8.874434 4.505249 2.596163 5.991639 6.132052 43 H 7.368060 2.555184 4.509547 5.767773 5.454525 44 H 4.155961 2.315385 6.150288 3.361142 2.073014 45 H 3.492591 3.842517 6.773207 2.725912 2.042653 46 H 4.210597 4.652653 5.473533 2.625102 5.183285 47 H 3.465339 4.391191 6.574268 3.943009 5.961794 48 H 4.611175 3.470743 4.882426 3.360678 5.264324 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 4.437831 6.432211 0.000000 9 N 9.180604 11.265964 7.633305 0.000000 10 C 1.321699 1.358180 5.732439 9.951033 0.000000 11 C 2.203913 1.321600 5.668698 11.343226 2.086471 12 C 2.432590 3.602784 3.376600 10.052585 3.471749 13 C 3.301226 4.418384 2.972947 10.017313 4.295479 14 C 4.609151 5.901775 2.478348 10.053086 5.730143 15 C 5.742037 6.940698 3.172773 10.364952 6.788696 16 C 4.705855 6.430160 1.304628 8.894593 5.979278 17 C 6.019015 8.034481 2.306622 7.760905 7.335297 18 C 5.233552 7.363938 1.378590 6.863106 6.539261 19 C 8.245565 10.389538 6.487468 1.163012 9.101109 20 C 5.622977 7.863504 2.462836 5.393643 6.844587 21 C 6.532044 8.787109 3.732521 4.832390 7.708724 22 C 7.258555 9.510195 4.877761 3.510088 8.326537 23 C 7.189212 9.399129 5.090236 2.592330 8.164193 24 C 6.370218 8.537925 4.251966 3.511637 7.348029 25 C 5.536085 7.732412 2.870951 4.834362 6.648249 26 C 4.037157 4.386108 4.430066 11.353585 4.670702 27 C 4.414735 4.498151 5.186819 11.521143 4.799344 28 C 5.503699 5.081502 6.536376 12.835272 5.652784 29 C 6.196158 5.541961 7.211426 13.926201 6.327866 30 C 5.933985 5.446949 6.692505 13.798026 6.230310 31 C 4.923300 4.889117 5.367307 12.578082 5.451541 32 H 2.100734 2.150795 6.350309 9.650621 1.081825 33 H 3.232730 2.148605 6.165636 12.289055 3.146429 34 H 3.241689 5.025701 1.920187 8.168882 4.381396 35 H 5.086017 6.137246 3.322338 10.949194 6.145966 36 H 6.887772 8.923015 3.350440 7.716736 8.187727 37 H 6.896266 9.106463 4.073151 5.635876 8.097262 38 H 8.087211 10.319318 5.836184 3.491707 9.122945 39 H 6.634228 8.687793 4.892011 3.494958 7.491960 40 H 5.129554 7.219341 2.524435 5.648663 6.219195 41 H 4.202600 4.560312 4.929576 10.713040 4.599433 42 H 7.144974 6.270032 8.284602 14.927848 7.155278 43 H 6.730232 6.118256 7.453586 14.710977 6.999325 44 H 3.259993 3.959122 4.090211 10.984669 4.117648 45 H 2.517304 4.185984 2.765713 9.229078 3.746865 46 H 5.642920 6.971473 2.991199 9.638890 6.673518 47 H 6.639187 7.929346 3.469899 10.543149 7.748012 48 H 6.090087 6.953718 4.180077 11.327880 6.995223 11 12 13 14 15 11 C 0.000000 12 C 2.524813 0.000000 13 C 3.387435 1.554238 0.000000 14 C 4.798842 2.544806 1.566272 0.000000 15 C 5.897296 3.919174 2.563631 1.534426 0.000000 16 C 5.452006 2.969451 2.522972 1.504236 2.481346 17 C 7.212241 4.789132 4.818842 3.915593 4.673378 18 C 6.673949 4.387613 4.272261 3.671224 4.347400 19 C 10.380611 8.974838 8.933147 8.921606 9.263533 20 C 7.389487 5.369156 5.285649 4.934193 5.478745 21 C 8.376862 6.411674 6.530795 6.146919 6.769695 22 C 9.257312 7.492476 7.597972 7.345298 7.885402 23 C 9.261778 7.685138 7.633242 7.544544 7.934309 24 C 8.377707 6.841175 6.601998 6.599751 6.872349 25 C 7.400378 5.642046 5.346268 5.237614 5.562108 26 C 3.316610 2.517983 1.524980 2.537882 2.998610 27 C 3.738488 3.586317 2.534184 3.623019 3.665317 28 C 4.406042 4.728136 3.809502 4.770674 4.657459 29 C 4.714868 5.088295 4.354026 5.125982 5.096053 30 C 4.381433 4.399269 3.851594 4.424453 4.636992 31 C 3.686117 3.113818 2.564732 3.127642 3.616833 32 H 3.131194 4.458324 5.221065 6.633437 7.639377 33 H 1.081078 2.860777 3.591987 4.875344 5.920208 34 H 4.387269 2.659569 1.923786 2.478453 3.075074 35 H 4.914175 2.738538 2.169122 1.093522 2.154686 36 H 8.130546 5.747249 5.878146 4.951790 5.672491 37 H 8.617406 6.563453 6.822051 6.313171 7.047787 38 H 10.093326 8.353316 8.559601 8.276388 8.864298 39 H 8.628860 7.298883 6.943654 7.075704 7.214150 40 H 6.853043 5.155248 4.630034 4.613473 4.790103 41 H 4.023778 3.825688 2.725096 3.862966 3.818356 42 H 5.547786 6.136468 5.437893 6.176771 6.059810 43 H 5.028732 5.080236 4.700935 5.099468 5.349559 44 H 2.723896 1.091258 2.189279 2.815829 4.227052 45 H 3.301469 1.091360 2.177635 2.730565 4.176702 46 H 6.079033 4.224989 2.786270 2.169697 1.092383 47 H 6.849056 4.712084 3.515164 2.171999 1.093064 48 H 5.880994 4.241764 2.830715 2.174869 1.092710 16 17 18 19 20 16 C 0.000000 17 C 2.433425 0.000000 18 C 2.229694 1.371858 0.000000 19 C 7.740896 6.611653 5.700100 0.000000 20 C 3.597222 2.535883 1.469565 4.230633 0.000000 21 C 4.722876 3.029206 2.503009 3.718054 1.403010 22 C 5.979364 4.406833 3.774558 2.452481 2.424803 23 C 6.327903 5.207349 4.270793 1.429318 2.801315 24 C 5.544859 4.944240 3.764500 2.453009 2.425025 25 C 4.161198 3.763776 2.486705 3.719189 1.402391 26 C 3.865343 6.248242 5.758506 10.297893 6.766857 27 C 4.873189 7.238624 6.555017 10.530667 7.372195 28 C 6.128026 8.531615 7.907973 11.865720 8.752129 29 C 6.579247 8.992227 8.555868 12.916983 9.551123 30 C 5.874657 8.222240 7.968538 12.737718 9.099759 31 C 4.533172 6.860391 6.616158 11.497022 7.771484 32 H 6.762811 7.931695 7.047687 8.894212 7.142136 33 H 5.733399 7.629014 7.224329 11.296822 8.087385 34 H 2.433846 4.184521 3.169435 7.105922 3.781309 35 H 2.119226 4.263422 4.332763 9.804137 5.702925 36 H 3.492253 1.080547 2.215544 6.607459 2.940234 37 H 4.829270 2.742271 2.729801 4.583462 2.163035 38 H 6.867078 5.070368 4.648680 2.674501 3.408208 39 H 6.186893 5.883285 4.634005 2.675849 3.408420 40 H 3.782713 4.034282 2.687000 4.593502 2.152076 41 H 4.889804 7.134990 6.275443 9.765549 6.905907 42 H 7.643513 10.058948 9.632284 13.934520 10.621391 43 H 6.520278 8.783547 8.671066 13.632517 9.877063 44 H 3.385034 5.144518 5.013230 9.890791 6.134758 45 H 2.553260 3.923989 3.538581 8.137495 4.485940 46 H 2.767211 4.798680 4.189607 8.574628 5.085571 47 H 2.690915 4.482764 4.395024 9.433056 5.580810 48 H 3.436287 5.707292 5.403956 10.242503 6.526986 21 22 23 24 25 21 C 0.000000 22 C 1.385210 0.000000 23 C 2.411844 1.402681 0.000000 24 C 2.789852 2.427551 1.401688 0.000000 25 C 2.415258 2.789890 2.411880 1.386233 0.000000 26 C 8.039494 9.081537 9.037340 7.929063 6.717958 27 C 8.704054 9.612610 9.368709 8.147055 7.061766 28 C 10.087363 10.996129 10.727818 9.484183 8.423221 29 C 10.850170 11.858618 11.716574 10.527401 9.385055 30 C 10.333419 11.441811 11.462613 10.367959 9.136685 31 C 8.979421 10.111602 10.193791 9.151536 7.888661 32 H 7.913598 8.363940 8.098987 7.338971 6.830238 33 H 9.102686 10.067414 10.128205 9.226306 8.169314 34 H 5.110996 6.005480 5.852658 4.735888 3.543542 35 H 6.804293 8.074452 8.403936 7.546639 6.171411 36 H 2.932434 4.252818 5.275451 5.287803 4.290900 37 H 1.085101 2.133151 3.389917 3.874712 3.403721 38 H 2.147453 1.084670 2.158952 3.409864 3.874530 39 H 3.874622 3.410162 2.158178 1.084778 2.148443 40 H 3.397111 3.874059 3.395293 2.143168 1.084192 41 H 8.255246 9.049185 8.674137 7.400758 6.416764 42 H 11.927421 12.924851 12.753895 11.544099 10.423620 43 H 11.064475 12.225071 12.328805 11.279869 10.015911 44 H 7.099105 8.258071 8.572013 7.795159 6.558534 45 H 5.425952 6.528075 6.828969 6.110392 4.919335 46 H 6.442572 7.429582 7.308363 6.150649 4.920401 47 H 6.778821 7.934657 8.089248 7.123583 5.811770 48 H 7.832771 8.935584 8.935749 7.822557 6.540407 26 27 28 29 30 26 C 0.000000 27 C 1.395886 0.000000 28 C 2.410312 1.386722 0.000000 29 C 2.829151 2.430419 1.386455 0.000000 30 C 2.445815 2.787299 2.383144 1.391381 0.000000 31 C 1.396708 2.380982 2.724393 2.396672 1.385610 32 H 5.641842 5.633743 6.461045 7.225935 7.233009 33 H 3.159736 3.675953 4.089682 4.090159 3.621331 34 H 3.196349 3.611285 4.996490 5.879409 5.636416 35 H 2.764729 4.042692 5.000792 5.057835 4.104765 36 H 7.302329 8.314798 9.602629 10.032605 9.217931 37 H 8.342072 9.147871 10.518286 11.167467 10.526277 38 H 10.059681 10.636317 12.022109 12.855245 12.392341 39 H 8.152480 8.185737 9.468570 10.604152 10.586537 40 H 5.899129 6.126480 7.465117 8.475804 8.319367 41 H 2.147397 1.082749 2.148407 3.405894 3.869962 42 H 3.913111 3.406843 2.148720 1.084161 2.164870 43 H 3.412984 3.871219 3.381102 2.164772 1.084457 44 H 2.740654 3.990121 4.929791 4.987058 4.052799 45 H 3.462660 4.491466 5.717432 6.140851 5.435483 46 H 3.324079 3.654161 4.734243 5.439222 5.222386 47 H 4.008203 4.727381 5.639157 5.959751 5.405610 48 H 2.666697 3.192176 3.927924 4.235086 3.846785 31 32 33 34 35 31 C 0.000000 32 H 6.490751 0.000000 33 H 3.119312 4.162230 0.000000 34 H 4.435815 5.012521 4.964762 0.000000 35 H 2.833311 7.123859 4.786859 3.481445 0.000000 36 H 7.858149 8.734184 8.552554 5.226850 5.206682 37 H 9.148864 8.367804 9.278735 5.639050 6.817512 38 H 11.046056 9.117234 10.907388 7.028804 8.943130 39 H 9.447394 7.395447 9.501663 5.023972 8.084858 40 H 7.130825 6.469825 7.582510 2.759568 5.630048 41 H 3.369490 5.291029 4.230781 3.170974 4.522820 42 H 3.390734 8.009913 4.857339 6.933392 6.064878 43 H 2.136295 8.022510 4.128711 6.557723 4.576876 44 H 2.807628 5.154833 2.684877 3.642328 2.563052 45 H 4.106983 4.595938 3.790636 2.555954 3.020465 46 H 4.248105 7.417156 6.255481 2.653793 3.062840 47 H 4.428332 8.595599 6.840298 3.884657 2.513976 48 H 3.065008 7.889979 5.743740 3.748590 2.475795 36 37 38 39 40 36 H 0.000000 37 H 2.313218 0.000000 38 H 4.713120 2.457446 0.000000 39 H 6.301774 4.959447 4.305403 0.000000 40 H 4.762642 4.300438 4.958710 2.473169 0.000000 41 H 8.212025 8.809859 10.094596 7.337770 5.436762 42 H 11.095403 12.250598 13.926809 11.579404 9.494088 43 H 9.730036 11.174198 13.144414 11.550619 9.240166 44 H 6.035788 7.110202 9.065604 8.310298 6.116099 45 H 4.829658 5.526500 7.346370 6.682507 4.607766 46 H 5.809703 6.878736 8.455022 6.376949 4.040877 47 H 5.372912 6.965532 8.864171 7.541818 5.154544 48 H 6.703399 8.112828 9.925028 8.087707 5.702575 41 42 43 44 45 41 H 0.000000 42 H 4.291225 0.000000 43 H 4.953960 2.523194 0.000000 44 H 4.475139 5.987217 4.531855 0.000000 45 H 4.567295 7.200088 6.086202 1.772394 0.000000 46 H 3.495008 6.393874 6.057157 4.767419 4.407287 47 H 4.896847 6.873376 5.984946 4.911356 4.822667 48 H 3.556699 5.131663 4.543213 4.416400 4.737028 46 47 48 46 H 0.000000 47 H 1.775469 0.000000 48 H 1.774535 1.771179 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296773 0.0722164 0.0655167 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2526662248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000007 -0.000046 0.000060 Rot= 1.000000 0.000002 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 728 42. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004238 -0.000000500 -0.000001721 2 9 -0.000001226 0.000001406 0.000001216 3 9 -0.000002690 0.000001576 0.000002329 4 8 -0.000004422 0.000000550 0.000006237 5 7 0.000004242 -0.000004772 0.000004762 6 7 -0.000002621 -0.000004440 -0.000002421 7 7 -0.000001090 -0.000002484 -0.000000357 8 7 0.000006023 -0.000003698 0.000003893 9 7 0.000000389 -0.000002986 0.000000469 10 6 -0.000002393 0.000004804 0.000000804 11 6 0.000003226 0.000005658 -0.000002138 12 6 -0.000000885 0.000007381 0.000003144 13 6 0.000002770 -0.000009362 0.000002742 14 6 0.000002952 0.000004837 0.000000716 15 6 -0.000002241 0.000000149 -0.000001485 16 6 -0.000010884 0.000001505 -0.000000610 17 6 0.000000397 -0.000002121 0.000003681 18 6 -0.000001214 0.000002122 -0.000005378 19 6 -0.000002505 0.000001791 -0.000003137 20 6 -0.000000655 -0.000000431 -0.000001469 21 6 0.000000456 -0.000001797 0.000003844 22 6 -0.000004751 0.000001036 0.000000354 23 6 0.000003185 -0.000003294 -0.000001448 24 6 0.000000220 -0.000001240 -0.000000439 25 6 0.000000640 -0.000000504 -0.000001349 26 6 0.000000095 0.000002487 -0.000001878 27 6 -0.000001046 0.000000370 0.000000751 28 6 0.000004986 -0.000000326 -0.000004862 29 6 -0.000001332 0.000001293 0.000001990 30 6 -0.000000326 0.000001085 0.000001215 31 6 0.000002678 -0.000001098 -0.000002062 32 1 -0.000000343 -0.000001163 0.000000871 33 1 0.000001149 -0.000000436 0.000000623 34 1 0.000001340 0.000003138 -0.000007251 35 1 0.000000638 0.000000122 -0.000000095 36 1 -0.000001415 0.000000455 -0.000000809 37 1 0.000000080 -0.000000920 -0.000000356 38 1 -0.000000617 -0.000001110 -0.000000357 39 1 -0.000000070 -0.000000843 -0.000001333 40 1 0.000000346 -0.000000650 -0.000000092 41 1 -0.000000173 0.000000435 0.000000702 42 1 0.000000446 0.000001295 0.000000060 43 1 0.000000445 0.000001107 0.000000411 44 1 0.000000516 -0.000000501 0.000002111 45 1 0.000000162 -0.000001179 -0.000000827 46 1 0.000000561 0.000000190 0.000000190 47 1 0.000000713 0.000000978 -0.000000337 48 1 0.000000003 0.000000080 -0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010884 RMS 0.000002638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007938 RMS 0.000001251 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.44D-09 DEPred=-3.06D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.07D-04 DXMaxT set to 6.87D-02 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00221 0.00271 0.00312 0.00399 0.00735 Eigenvalues --- 0.00944 0.00961 0.01318 0.01532 0.01616 Eigenvalues --- 0.01792 0.01866 0.02046 0.02066 0.02077 Eigenvalues --- 0.02129 0.02138 0.02169 0.02173 0.02175 Eigenvalues --- 0.02183 0.02201 0.02205 0.02209 0.02228 Eigenvalues --- 0.02234 0.02254 0.02258 0.02278 0.02399 Eigenvalues --- 0.02434 0.02475 0.02683 0.03100 0.04513 Eigenvalues --- 0.04628 0.04829 0.05134 0.05461 0.05543 Eigenvalues --- 0.05616 0.05834 0.05954 0.06566 0.06961 Eigenvalues --- 0.07253 0.08410 0.08564 0.09650 0.12733 Eigenvalues --- 0.15067 0.15441 0.15731 0.15931 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16014 Eigenvalues --- 0.16025 0.16055 0.16157 0.16845 0.18408 Eigenvalues --- 0.19069 0.19697 0.20414 0.21950 0.22141 Eigenvalues --- 0.22692 0.22813 0.23007 0.23444 0.23730 Eigenvalues --- 0.24026 0.24584 0.24889 0.24974 0.25030 Eigenvalues --- 0.25061 0.25123 0.25405 0.25814 0.26994 Eigenvalues --- 0.27288 0.27418 0.29226 0.29478 0.30831 Eigenvalues --- 0.31295 0.33255 0.34032 0.34466 0.34528 Eigenvalues --- 0.34570 0.34627 0.34725 0.34804 0.35326 Eigenvalues --- 0.35415 0.35448 0.35461 0.35486 0.35496 Eigenvalues --- 0.35666 0.35857 0.35952 0.36096 0.36380 Eigenvalues --- 0.39348 0.39953 0.41065 0.41653 0.42335 Eigenvalues --- 0.42932 0.43646 0.45375 0.46115 0.46610 Eigenvalues --- 0.46685 0.46780 0.46962 0.47512 0.47592 Eigenvalues --- 0.47840 0.48014 0.50153 0.51164 0.52129 Eigenvalues --- 0.53296 0.54084 0.55940 0.56393 0.59748 Eigenvalues --- 0.64569 0.67097 1.26310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.12399935D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20965366D-03 Quartic linear search produced a step of 0.13357. Iteration 1 RMS(Cart)= 0.00009125 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 3.28440 -0.00000 -0.00000 -0.00002 -0.00002 3.28438 R2 3.24098 0.00000 -0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56069 R4 2.53956 -0.00000 -0.00000 -0.00001 -0.00001 2.53955 R5 2.65158 -0.00000 -0.00000 -0.00001 -0.00001 2.65157 R6 1.84663 -0.00001 0.00000 -0.00001 -0.00001 1.84663 R7 2.55181 -0.00000 -0.00000 -0.00001 -0.00001 2.55180 R8 2.54403 0.00000 0.00000 0.00001 0.00001 2.54404 R9 2.73156 -0.00000 -0.00000 -0.00001 -0.00001 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 -0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 -0.00000 -0.00000 -0.00000 2.49746 R13 2.46539 0.00001 0.00000 0.00001 0.00001 2.46540 R14 2.60516 -0.00000 -0.00000 -0.00000 -0.00000 2.60515 R15 2.19777 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R18 2.93709 0.00000 0.00000 0.00001 0.00001 2.93710 R19 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R20 2.06237 -0.00000 -0.00000 -0.00000 -0.00000 2.06237 R21 2.95983 -0.00000 -0.00000 -0.00001 -0.00001 2.95982 R22 2.88179 0.00000 0.00000 0.00001 0.00002 2.88181 R23 2.89964 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84259 0.00000 0.00000 0.00000 0.00001 2.84260 R25 2.06646 -0.00000 -0.00000 -0.00000 -0.00000 2.06646 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 -0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70102 -0.00000 -0.00000 -0.00000 -0.00000 2.70102 R33 2.65130 0.00000 0.00000 0.00001 0.00001 2.65131 R34 2.65013 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61767 -0.00000 -0.00000 -0.00001 -0.00001 2.61766 R36 2.05054 -0.00000 -0.00000 -0.00000 -0.00000 2.05054 R37 2.65068 0.00000 0.00000 0.00001 0.00001 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64881 0.00000 -0.00000 -0.00000 -0.00000 2.64881 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R44 2.63940 -0.00000 0.00000 0.00000 0.00000 2.63940 R45 2.62053 0.00000 0.00000 0.00000 0.00001 2.62053 R46 2.04610 0.00000 0.00000 -0.00000 0.00000 2.04610 R47 2.62002 0.00000 -0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 -0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56399 0.00000 0.00000 0.00001 0.00001 1.56399 A2 1.85814 0.00000 -0.00000 -0.00000 -0.00000 1.85814 A3 1.91339 0.00000 -0.00000 0.00000 0.00000 1.91339 A4 2.11005 -0.00000 0.00000 -0.00000 -0.00000 2.11005 A5 2.25931 0.00000 0.00000 -0.00000 0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96122 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 -0.00000 0.00000 0.00000 2.01091 A10 2.12126 -0.00000 0.00000 -0.00001 -0.00001 2.12125 A11 2.15099 -0.00000 0.00000 0.00000 0.00001 2.15100 A12 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A13 2.14606 0.00000 -0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96935 -0.00000 -0.00000 -0.00001 -0.00001 1.96934 A16 1.89907 0.00000 0.00000 0.00001 0.00002 1.89909 A17 1.85741 0.00000 -0.00000 -0.00000 -0.00000 1.85741 A18 1.92811 0.00000 0.00000 0.00001 0.00001 1.92812 A19 1.91206 -0.00000 -0.00000 -0.00001 -0.00001 1.91204 A20 1.89531 -0.00000 -0.00000 -0.00000 -0.00000 1.89531 A21 1.91820 -0.00000 -0.00000 -0.00000 -0.00001 1.91819 A22 1.92582 0.00000 0.00000 0.00001 0.00001 1.92583 A23 1.87140 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 -0.00000 0.00000 1.90721 A25 1.91486 0.00000 -0.00000 -0.00000 -0.00000 1.91486 A26 1.92616 -0.00000 -0.00000 -0.00000 -0.00001 1.92615 A27 1.94669 -0.00000 -0.00000 -0.00000 -0.00000 1.94669 A28 1.92842 0.00000 0.00000 0.00001 0.00001 1.92843 A29 1.88420 -0.00000 -0.00000 -0.00001 -0.00001 1.88420 A30 1.91089 -0.00000 -0.00000 -0.00001 -0.00001 1.91089 A31 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A32 1.89007 -0.00000 -0.00000 0.00000 0.00000 1.89007 A33 1.92407 -0.00000 -0.00000 -0.00001 -0.00001 1.92406 A34 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A35 1.93088 0.00000 0.00000 0.00001 0.00001 1.93089 A36 1.89653 0.00000 -0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 -0.00000 -0.00000 -0.00000 1.89551 A38 1.88940 -0.00000 -0.00000 0.00000 0.00000 1.88940 A39 1.98171 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0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12803 -0.00000 0.00000 -0.00000 0.00000 -3.12803 D102 0.01257 -0.00000 -0.00000 -0.00001 -0.00001 0.01257 D103 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -0.01118 0.00000 -0.00000 0.00001 0.00001 -0.01118 D106 3.12823 0.00000 -0.00000 -0.00000 -0.00001 3.12822 D107 -3.13884 -0.00000 -0.00000 -0.00000 -0.00000 -3.13884 D108 0.00057 -0.00000 -0.00000 -0.00001 -0.00001 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 -0.00000 0.00000 0.00000 -0.00052 D111 0.00061 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14112 0.00000 0.00000 0.00001 0.00001 -3.14111 D113 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D115 0.00052 -0.00000 0.00000 -0.00001 -0.00001 0.00051 D116 -3.14143 -0.00000 -0.00000 -0.00001 -0.00001 -3.14144 D117 0.00003 0.00000 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Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000512 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-1.010026D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964748 7.977412 6.695179 2 9 0 -2.003138 10.812763 2.790476 3 9 0 2.382352 9.359654 -0.049462 4 8 0 1.084506 8.430813 4.470799 5 7 0 1.112621 11.208192 5.094582 6 7 0 2.114161 10.935980 5.958458 7 7 0 2.699050 12.629187 4.575680 8 7 0 -0.487545 7.380560 6.491528 9 7 0 3.764067 4.203004 11.977358 10 6 0 3.038441 11.812834 5.606715 11 6 0 1.479366 12.215149 4.279769 12 6 0 -0.110888 10.438660 5.110350 13 6 0 -0.054242 9.196502 4.177872 14 6 0 -1.351287 8.341285 4.376541 15 6 0 -1.364461 7.115305 3.453898 16 6 0 -1.472864 7.893703 5.807493 17 6 0 -2.182987 7.278192 8.052140 18 6 0 -0.862883 7.032138 7.771461 19 6 0 2.980669 4.685661 11.266072 20 6 0 0.124822 6.437187 8.682557 21 6 0 -0.109506 6.367936 10.064129 22 6 0 0.820653 5.792516 10.914125 23 6 0 2.016783 5.277969 10.392551 24 6 0 2.266464 5.349291 9.015126 25 6 0 1.326680 5.924089 8.173665 26 6 0 0.066386 9.648057 2.726274 27 6 0 1.183171 9.291838 1.968385 28 6 0 1.294985 9.718885 0.653799 29 6 0 0.327578 10.500734 0.041352 30 6 0 -0.791193 10.863476 0.784799 31 6 0 -0.900693 10.436257 2.098344 32 1 0 3.989818 11.868343 6.118716 33 1 0 0.834733 12.611558 3.507735 34 1 0 0.911017 7.992832 5.326942 35 1 0 -2.211558 8.973731 4.140459 36 1 0 -2.733169 7.070246 8.958583 37 1 0 -1.019376 6.782847 10.485350 38 1 0 0.631918 5.746252 11.981247 39 1 0 3.191854 4.952041 8.611900 40 1 0 1.515535 5.972947 7.107167 41 1 0 1.958834 8.682252 2.414588 42 1 0 0.449171 10.815808 -0.988866 43 1 0 -1.580370 11.473029 0.358546 44 1 0 -0.939858 11.089992 4.828545 45 1 0 -0.258213 10.114498 6.141989 46 1 0 -0.481635 6.497552 3.633630 47 1 0 -2.257049 6.511263 3.636125 48 1 0 -1.367330 7.422590 2.405287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920429 0.000000 3 F 8.717354 5.423034 0.000000 4 O 4.642187 4.246260 4.793736 0.000000 5 N 5.442867 3.895283 5.611640 2.846705 0.000000 6 N 5.923783 5.196484 6.217060 3.090174 1.350356 7 N 7.629541 5.347609 5.672925 4.499343 2.192086 8 N 2.556216 5.270183 7.411995 2.767258 4.377528 9 N 9.350108 12.702298 13.158441 9.022352 10.172287 10 C 7.206490 5.860790 6.200071 4.067706 2.082463 11 C 6.598695 4.038876 5.264169 3.809672 1.346249 12 C 4.088269 3.017015 5.831308 2.422692 1.445477 13 C 4.036591 2.887103 4.882003 1.403151 2.499765 14 C 2.848112 3.008109 5.879340 2.439260 3.847803 15 C 3.716187 3.810412 5.599040 2.960083 5.057619 16 C 1.738019 4.231371 7.163493 2.935197 4.263662 17 C 1.715052 6.341187 9.529467 4.983076 5.920564 18 C 2.543573 6.356377 8.781556 4.079582 5.339263 19 C 8.190035 11.585139 12.257467 7.987323 9.171712 20 C 3.983392 7.641368 9.480791 4.757566 6.050768 21 C 4.700281 8.732030 10.837178 6.080005 7.044009 22 C 6.074746 9.958431 11.634587 6.967544 7.954990 23 C 6.765590 10.226694 11.217371 6.773235 8.003345 24 C 6.297203 9.318010 9.912779 5.616379 7.143440 25 C 4.981808 7.997847 8.974261 4.478117 6.119503 26 C 5.266027 2.375625 3.626511 2.358308 3.022832 27 C 6.424603 3.625136 2.348263 2.648240 3.667492 28 C 7.594493 4.079164 1.343871 4.033971 4.687413 29 C 7.840917 3.617635 2.352108 4.947476 5.162551 30 C 6.927215 2.343955 3.609551 4.798197 4.724148 31 C 5.606882 1.355061 4.068234 3.686646 3.691444 32 H 7.989847 6.935918 6.850101 4.793024 3.124566 33 H 6.787575 3.435642 5.061981 4.297500 2.136526 34 H 4.110215 4.783093 5.739228 0.977193 3.230042 35 H 2.843684 2.290837 6.229638 3.356773 4.117443 36 H 2.449404 7.251547 10.609186 6.046982 6.844210 37 H 4.424574 8.741802 11.366351 6.581560 7.293111 38 H 6.771750 10.820505 12.683006 7.988650 8.802841 39 H 7.122530 9.758329 9.752001 5.804437 7.472226 40 H 4.925500 7.378259 7.964828 3.630059 5.623222 41 H 6.562158 4.514155 2.590325 2.248483 3.778733 42 H 8.874452 4.505248 2.596162 5.991644 6.132086 43 H 7.368090 2.555184 4.509545 5.767778 5.454574 44 H 4.156039 2.315415 6.150293 3.361140 2.073022 45 H 3.492634 3.842523 6.773214 2.725906 2.042649 46 H 4.210572 4.652626 5.473501 2.625100 5.183258 47 H 3.465291 4.391184 6.574262 3.943012 5.961788 48 H 4.611154 3.470721 4.882430 3.360707 5.264338 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 4.437797 6.432180 0.000000 9 N 9.180540 11.265862 7.633309 0.000000 10 C 1.321700 1.358179 5.732410 9.950937 0.000000 11 C 2.203914 1.321597 5.668674 11.343157 2.086470 12 C 2.432582 3.602781 3.376610 10.052586 3.471744 13 C 3.301248 4.418392 2.972945 10.017310 4.295518 14 C 4.609147 5.901779 2.478349 10.053091 5.730157 15 C 5.742054 6.940707 3.172781 10.364973 6.788737 16 C 4.705846 6.430166 1.304635 8.894602 5.979279 17 C 6.019002 8.034500 2.306624 7.760900 7.335284 18 C 5.233522 7.363921 1.378589 6.863106 6.539229 19 C 8.245489 10.389430 6.487469 1.163013 9.101003 20 C 5.622927 7.863456 2.462835 5.393644 6.844528 21 C 6.532093 8.787167 3.732532 4.832385 7.708763 22 C 7.258582 9.510222 4.877769 3.510086 8.326549 23 C 7.189141 9.399036 5.090239 2.592328 8.164097 24 C 6.370048 8.537722 4.251961 3.511639 7.347830 25 C 5.535911 7.732220 2.870942 4.834363 6.648058 26 C 4.037220 4.386155 4.430070 11.353590 4.670793 27 C 4.414819 4.498197 5.186819 11.521146 4.799468 28 C 5.503796 5.081575 6.536379 12.835275 5.652931 29 C 6.196246 5.542051 7.211427 13.926202 6.328005 30 C 5.934062 5.447047 6.692508 13.798031 6.230430 31 C 4.923367 4.889200 5.367311 12.578089 5.451642 32 H 2.100732 2.150796 6.350272 9.650496 1.081825 33 H 3.232730 2.148603 6.165613 12.288991 3.146427 34 H 3.241679 5.025658 1.920186 8.168888 4.381395 35 H 5.085999 6.137251 3.322340 10.949197 6.145966 36 H 6.887761 8.923041 3.350446 7.716745 8.187713 37 H 6.896398 9.106622 4.073171 5.635868 8.097390 38 H 8.087293 10.319411 5.836195 3.491703 9.123017 39 H 6.633981 8.687491 4.891999 3.494967 7.491673 40 H 5.129286 7.219048 2.524424 5.648659 6.218913 41 H 4.202670 4.560322 4.929565 10.713034 4.599540 42 H 7.145065 6.270126 8.284604 14.927849 7.155422 43 H 6.730304 6.118363 7.453592 14.710984 6.999440 44 H 3.259978 3.959130 4.090231 10.984674 4.117635 45 H 2.517275 4.185975 2.765716 9.229086 3.746838 46 H 5.642927 6.971454 2.991207 9.638918 6.673547 47 H 6.639189 7.929355 3.469892 10.543153 7.748038 48 H 6.090132 6.953755 4.180090 11.327908 6.995298 11 12 13 14 15 11 C 0.000000 12 C 2.524814 0.000000 13 C 3.387413 1.554246 0.000000 14 C 4.798832 2.544808 1.566267 0.000000 15 C 5.897273 3.919179 2.563629 1.534428 0.000000 16 C 5.452018 2.969477 2.522983 1.504239 2.481344 17 C 7.212292 4.789183 4.818861 3.915599 4.673365 18 C 6.673953 4.387642 4.272266 3.671225 4.347396 19 C 10.380536 8.974833 8.933138 8.921607 9.263551 20 C 7.389464 5.369172 5.285648 4.934193 5.478748 21 C 8.376946 6.411764 6.530839 6.146933 6.769684 22 C 9.257364 7.492544 7.598004 7.345308 7.885396 23 C 9.261717 7.685139 7.633236 7.544546 7.934325 24 C 8.377538 6.841108 6.601950 6.599744 6.872385 25 C 7.400215 5.641972 5.346213 5.237604 5.562143 26 C 3.316598 2.517994 1.524988 2.537880 2.998599 27 C 3.738445 3.586325 2.534188 3.623016 3.665307 28 C 4.406017 4.728149 3.809512 4.770676 4.657450 29 C 4.714872 5.088305 4.354033 5.125980 5.096038 30 C 4.381470 4.399281 3.851603 4.424451 4.636973 31 C 3.686156 3.113836 2.564742 3.127638 3.616812 32 H 3.131193 4.458316 5.221114 6.633455 7.639433 33 H 1.081077 2.860780 3.591931 4.875320 5.920148 34 H 4.387203 2.659563 1.923775 2.478448 3.075085 35 H 4.914175 2.738525 2.169111 1.093521 2.154689 36 H 8.130608 5.747301 5.878165 4.951793 5.672473 37 H 8.617590 6.563607 6.822133 6.313196 7.047760 38 H 10.093442 8.353423 8.559656 8.276403 8.864283 39 H 8.628599 7.298763 6.943572 7.075689 7.214201 40 H 6.852779 5.155106 4.629933 4.613460 4.790170 41 H 4.023699 3.825683 2.725087 3.862955 3.818348 42 H 5.547790 6.136477 5.437900 6.176772 6.059797 43 H 5.028789 5.080250 4.700946 5.099469 5.349540 44 H 2.723927 1.091256 2.189292 2.815843 4.227065 45 H 3.301482 1.091359 2.177631 2.730550 4.176694 46 H 6.078975 4.224984 2.786252 2.169692 1.092385 47 H 6.849043 4.712090 3.515161 2.172004 1.093063 48 H 5.880985 4.241779 2.830728 2.174879 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229696 1.371859 0.000000 19 C 7.740902 6.611650 5.700100 0.000000 20 C 3.597225 2.535882 1.469566 4.230633 0.000000 21 C 4.722886 3.029189 2.503011 3.718050 1.403013 22 C 5.979372 4.406818 3.774558 2.452481 2.424805 23 C 6.327911 5.207349 4.270795 1.429316 2.801318 24 C 5.544864 4.944251 3.764504 2.453009 2.425026 25 C 4.161201 3.763791 2.486710 3.719188 1.402391 26 C 3.865354 6.248263 5.758515 10.297891 6.766861 27 C 4.873198 7.238636 6.555019 10.530662 7.372193 28 C 6.128037 8.531630 7.907978 11.865715 8.752129 29 C 6.579255 8.992243 8.555872 12.916978 9.551123 30 C 5.874665 8.222262 7.968547 12.737717 9.099764 31 C 4.533183 6.860418 6.616170 11.497023 7.771492 32 H 6.762804 7.931654 7.047634 8.894075 7.142053 33 H 5.733415 7.629092 7.224347 11.296755 8.087374 34 H 2.433855 4.184528 3.169437 7.105920 3.781307 35 H 2.119229 4.263439 4.332769 9.804138 5.702927 36 H 3.492251 1.080547 2.215554 6.607473 2.940250 37 H 4.829285 2.742238 2.729804 4.583456 2.163038 38 H 6.867087 5.070346 4.648680 2.674501 3.408210 39 H 6.186895 5.883300 4.634008 2.675853 3.408421 40 H 3.782722 4.034315 2.687013 4.593497 2.152081 41 H 4.889802 7.134988 6.275432 9.765534 6.905892 42 H 7.643522 10.058965 9.632289 13.934515 10.621391 43 H 6.520288 8.783575 8.671079 13.632518 9.877071 44 H 3.385070 5.144585 5.013269 9.890791 6.134782 45 H 2.553271 3.924036 3.538608 8.137496 4.485957 46 H 2.767211 4.798669 4.189604 8.574653 5.085577 47 H 2.690898 4.482729 4.395000 9.433059 5.580795 48 H 3.436291 5.707284 5.403956 10.242528 6.526994 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.411844 1.402685 0.000000 24 C 2.789853 2.427554 1.401688 0.000000 25 C 2.415260 2.789891 2.411880 1.386234 0.000000 26 C 8.039542 9.081576 9.037341 7.929022 6.717913 27 C 8.704095 9.612645 9.368705 8.147009 7.061716 28 C 10.087405 10.996165 10.727815 9.484140 8.423174 29 C 10.850213 11.858652 11.716570 10.527358 9.385010 30 C 10.333467 11.441850 11.462614 10.367921 9.136645 31 C 8.979472 10.111644 10.193795 9.151501 7.888623 32 H 7.913609 8.363924 8.098862 7.338745 6.830028 33 H 9.102785 10.067480 10.128152 9.226144 8.169159 34 H 5.111036 6.005512 5.852657 4.735847 3.543488 35 H 6.804311 8.074465 8.403938 7.546630 6.171402 36 H 2.932419 4.252809 5.275468 5.287837 4.290938 37 H 1.085100 2.133145 3.389916 3.874711 3.403723 38 H 2.147450 1.084671 2.158957 3.409867 3.874532 39 H 3.874623 3.410166 2.158180 1.084779 2.148442 40 H 3.397115 3.874060 3.395290 2.143163 1.084192 41 H 8.255274 9.049207 8.674122 7.400700 6.416701 42 H 11.927463 12.924885 12.753891 11.544056 10.423575 43 H 11.064526 12.225113 12.328809 11.279835 10.015875 44 H 7.099200 8.258144 8.572019 7.795103 6.558474 45 H 5.426050 6.528151 6.828975 6.110328 4.919260 46 H 6.442561 7.429579 7.308385 6.150695 4.920446 47 H 6.778770 7.934616 8.089249 7.123623 5.811812 48 H 7.832769 8.935588 8.935771 7.822595 6.540442 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410316 1.386725 0.000000 29 C 2.829149 2.430417 1.386455 0.000000 30 C 2.445815 2.787299 2.383147 1.391382 0.000000 31 C 1.396709 2.380981 2.724396 2.396670 1.385608 32 H 5.641954 5.633906 6.461239 7.226113 7.233153 33 H 3.159648 3.675806 4.089540 4.090061 3.621300 34 H 3.196349 3.611286 4.996494 5.879408 5.636416 35 H 2.764718 4.042682 5.000790 5.057829 4.104757 36 H 7.302349 8.314810 9.602643 10.032619 9.217951 37 H 8.342156 9.147947 10.518364 11.167545 10.526362 38 H 10.059743 10.636374 12.022169 12.855303 12.392404 39 H 8.152405 8.185654 9.468489 10.604073 10.586465 40 H 5.899041 6.126384 7.465028 8.475721 8.319291 41 H 2.147391 1.082749 2.148413 3.405896 3.869961 42 H 3.913111 3.406842 2.148719 1.084161 2.164870 43 H 3.412985 3.871219 3.381104 2.164772 1.084457 44 H 2.740666 3.990128 4.929803 4.987067 4.052813 45 H 3.462664 4.491472 5.717443 6.140855 5.435488 46 H 3.324050 3.654128 4.734212 5.439187 5.222352 47 H 4.008199 4.727374 5.639153 5.959746 5.405604 48 H 2.666698 3.192182 3.927926 4.235077 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490867 0.000000 33 H 3.119298 4.162229 0.000000 34 H 4.435815 5.012535 4.964672 0.000000 35 H 2.833299 7.123858 4.786859 3.481434 0.000000 36 H 7.858172 8.734136 8.552650 5.226861 5.206693 37 H 9.148953 8.367902 9.278939 5.639118 6.817545 38 H 11.046121 9.117278 10.907519 7.028854 8.943150 39 H 9.447326 7.395131 9.501407 5.023900 8.084840 40 H 7.130750 6.469529 7.582253 2.759453 5.630034 41 H 3.369486 5.291185 4.230606 3.170966 4.522805 42 H 3.390732 8.010102 4.857242 6.933392 6.064875 43 H 2.136295 8.022645 4.128724 6.557724 4.576871 44 H 2.807650 5.154811 2.684935 3.642327 2.563054 45 H 4.106990 4.595898 3.790665 2.555947 3.020435 46 H 4.248071 7.417206 6.255378 2.653799 3.062838 47 H 4.428323 8.595634 6.840263 3.884656 2.513995 48 H 3.064989 7.890077 5.743681 3.748614 2.475799 36 37 38 39 40 36 H 0.000000 37 H 2.313158 0.000000 38 H 4.713095 2.457439 0.000000 39 H 6.301816 4.959448 4.305409 0.000000 40 H 4.762698 4.300445 4.958712 2.473159 0.000000 41 H 8.212023 8.809919 10.094640 7.337676 5.436648 42 H 11.095417 12.250675 13.926867 11.579326 9.494008 43 H 9.730060 11.174286 13.144480 11.550552 9.240098 44 H 6.035855 7.110364 9.065715 8.310191 6.115981 45 H 4.829708 5.526667 7.346485 6.682393 4.607623 46 H 5.809691 6.878708 8.455008 6.377013 4.040960 47 H 5.372869 6.965449 8.864109 7.541887 5.154640 48 H 6.703384 8.112814 9.925024 8.087756 5.702635 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523193 0.000000 44 H 4.475133 5.987224 4.531871 0.000000 45 H 4.567291 7.200092 6.086207 1.772390 0.000000 46 H 3.494977 6.393842 6.057125 4.767421 4.407276 47 H 4.896837 6.873375 5.984942 4.911377 4.822655 48 H 3.556712 5.131656 4.543192 4.416418 4.737029 46 47 48 46 H 0.000000 47 H 1.775469 0.000000 48 H 1.774535 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296759 0.0722166 0.0655166 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2509969330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000082 -0.000023 0.000031 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000609 0.000000893 -0.000001323 2 9 -0.000000002 0.000000739 0.000000832 3 9 -0.000000266 0.000000771 0.000000699 4 8 -0.000001559 -0.000000129 0.000003611 5 7 0.000004694 -0.000003899 -0.000002942 6 7 -0.000003576 0.000002718 0.000004380 7 7 0.000000398 -0.000000872 -0.000000339 8 7 0.000001486 -0.000001193 0.000001267 9 7 0.000000372 -0.000001886 0.000000010 10 6 0.000000594 -0.000001717 -0.000001828 11 6 -0.000000696 0.000004861 0.000002875 12 6 -0.000000913 0.000000780 0.000000970 13 6 -0.000000172 -0.000002847 0.000000252 14 6 0.000000027 0.000002905 0.000000148 15 6 0.000000041 0.000000139 -0.000000857 16 6 -0.000001689 -0.000000142 -0.000000379 17 6 -0.000000159 -0.000001850 0.000001495 18 6 -0.000000155 0.000001527 -0.000003240 19 6 -0.000001942 -0.000000494 -0.000001974 20 6 -0.000000381 -0.000000807 0.000000045 21 6 0.000000063 -0.000001018 0.000001058 22 6 -0.000001291 -0.000000649 0.000000060 23 6 0.000000710 -0.000001383 -0.000001141 24 6 0.000000456 -0.000001254 0.000000029 25 6 -0.000000097 -0.000000755 -0.000000770 26 6 -0.000000649 0.000001113 0.000000464 27 6 -0.000000334 0.000000813 0.000000158 28 6 0.000001653 0.000000391 -0.000000539 29 6 -0.000000835 0.000001136 0.000000772 30 6 0.000000362 0.000001028 -0.000000151 31 6 0.000001591 -0.000000005 0.000001022 32 1 0.000000190 -0.000000806 0.000000607 33 1 0.000000502 0.000000003 0.000000769 34 1 0.000001116 0.000001172 -0.000004060 35 1 -0.000000145 -0.000000167 0.000000040 36 1 -0.000000446 -0.000000048 -0.000000472 37 1 -0.000000151 -0.000000765 -0.000000453 38 1 -0.000000365 -0.000001093 -0.000000597 39 1 -0.000000462 -0.000000753 -0.000000853 40 1 -0.000000280 -0.000000224 -0.000000484 41 1 0.000000326 0.000000203 -0.000000076 42 1 0.000000226 0.000001211 0.000000294 43 1 0.000000427 0.000001025 0.000000590 44 1 0.000000721 0.000000357 0.000000870 45 1 0.000000450 -0.000000549 -0.000000184 46 1 -0.000000253 0.000000105 -0.000000296 47 1 -0.000000095 0.000000797 -0.000000180 48 1 -0.000000098 0.000000615 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004861 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004222 RMS 0.000000575 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -8.60D-10 DEPred=-1.01D-09 R= 8.52D-01 Trust test= 8.52D-01 RLast= 3.59D-04 DXMaxT set to 6.87D-02 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00215 0.00244 0.00312 0.00384 0.00733 Eigenvalues --- 0.00946 0.00987 0.01317 0.01392 0.01619 Eigenvalues --- 0.01792 0.01874 0.02046 0.02066 0.02078 Eigenvalues --- 0.02129 0.02137 0.02172 0.02173 0.02179 Eigenvalues --- 0.02185 0.02202 0.02205 0.02209 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02282 0.02424 Eigenvalues --- 0.02429 0.02482 0.03093 0.04159 0.04457 Eigenvalues --- 0.04742 0.04981 0.05146 0.05467 0.05582 Eigenvalues --- 0.05604 0.05842 0.05957 0.06596 0.06982 Eigenvalues --- 0.07183 0.08411 0.08565 0.09643 0.12657 Eigenvalues --- 0.14891 0.15436 0.15746 0.15933 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16029 0.16043 0.16173 0.16836 0.18460 Eigenvalues --- 0.18973 0.19664 0.20622 0.21895 0.22072 Eigenvalues --- 0.22756 0.22789 0.23033 0.23421 0.23743 Eigenvalues --- 0.24035 0.24524 0.24742 0.24972 0.24999 Eigenvalues --- 0.25042 0.25206 0.25408 0.25816 0.26798 Eigenvalues --- 0.27141 0.27383 0.29202 0.29351 0.30754 Eigenvalues --- 0.31328 0.33293 0.34140 0.34451 0.34534 Eigenvalues --- 0.34574 0.34604 0.34707 0.34805 0.35328 Eigenvalues --- 0.35414 0.35450 0.35471 0.35490 0.35492 Eigenvalues --- 0.35669 0.35851 0.35950 0.36145 0.36463 Eigenvalues --- 0.39255 0.39962 0.40961 0.41656 0.42303 Eigenvalues --- 0.42830 0.43656 0.45358 0.45486 0.46543 Eigenvalues --- 0.46671 0.46777 0.46921 0.47524 0.47699 Eigenvalues --- 0.47881 0.48038 0.49645 0.51207 0.52139 Eigenvalues --- 0.52862 0.54015 0.54849 0.56437 0.59147 Eigenvalues --- 0.62993 0.66756 1.26199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.28401361D-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= 2.14864384D-03 Quartic linear search produced a step of -0.14639. Iteration 1 RMS(Cart)= 0.00004930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28438 -0.00000 0.00000 -0.00001 -0.00001 3.28437 R2 3.24098 0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 -0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00001 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00001 -0.00001 2.65157 R6 1.84663 -0.00000 0.00000 -0.00001 -0.00001 1.84662 R7 2.55180 -0.00000 0.00000 -0.00001 -0.00001 2.55180 R8 2.54404 0.00000 -0.00000 0.00001 0.00000 2.54405 R9 2.73156 0.00000 0.00000 -0.00000 -0.00000 2.73155 R10 2.49765 0.00000 -0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49745 R13 2.46540 0.00000 -0.00000 0.00001 0.00001 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 -0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 -0.00000 0.00001 0.00001 2.93711 R19 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95982 -0.00000 0.00000 -0.00001 -0.00001 2.95981 R22 2.88181 -0.00000 -0.00000 0.00001 0.00000 2.88181 R23 2.89965 0.00000 -0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 -0.00000 0.00000 0.00000 2.84260 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R26 2.06431 0.00000 -0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 -0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 -0.00000 0.00000 0.00000 2.77708 R32 2.70102 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 -0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 -0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 -0.00000 0.00000 0.00000 2.04973 R39 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 -0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 -0.00000 0.00000 0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R44 2.63940 -0.00000 -0.00000 -0.00000 -0.00000 2.63940 R45 2.62053 0.00000 -0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 -0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 -0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 -0.00000 -0.00000 -0.00000 2.04933 A1 1.56399 0.00000 -0.00000 0.00000 0.00000 1.56400 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A3 1.91339 0.00000 -0.00000 0.00000 0.00000 1.91339 A4 2.11005 -0.00000 0.00000 -0.00000 -0.00000 2.11005 A5 2.25931 0.00000 -0.00000 0.00000 0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 -0.00000 -0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 -0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00001 -0.00000 2.12125 A11 2.15100 -0.00000 -0.00000 0.00000 0.00000 2.15100 A12 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 -0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 -0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 -0.00000 -0.00000 0.00001 0.00000 1.89909 A17 1.85741 0.00000 0.00000 -0.00000 -0.00000 1.85741 A18 1.92812 0.00000 -0.00000 0.00001 0.00001 1.92813 A19 1.91204 -0.00000 0.00000 -0.00001 -0.00001 1.91204 A20 1.89531 0.00000 0.00000 -0.00000 0.00000 1.89531 A21 1.91819 0.00000 0.00000 -0.00000 -0.00000 1.91819 A22 1.92583 0.00000 -0.00000 0.00001 0.00001 1.92584 A23 1.87141 -0.00000 -0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 -0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 -0.00000 0.00001 0.00001 1.92844 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88419 A30 1.91089 -0.00000 0.00000 -0.00001 -0.00000 1.91088 A31 1.90237 -0.00000 -0.00000 -0.00000 -0.00000 1.90237 A32 1.89007 0.00000 -0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A35 1.93089 0.00000 -0.00000 0.00001 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89551 -0.00000 0.00000 -0.00000 0.00000 1.89551 A38 1.88940 0.00000 -0.00000 0.00000 0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 -0.00000 0.00000 0.00000 2.14232 A41 2.15887 0.00000 0.00000 -0.00001 -0.00000 2.15886 A42 1.92823 -0.00000 0.00000 -0.00001 -0.00000 1.92823 A43 2.10609 -0.00000 0.00000 -0.00001 -0.00001 2.10608 A44 2.24859 0.00000 -0.00000 0.00001 0.00001 2.24860 A45 1.98954 0.00000 -0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20498 -0.00000 0.00000 -0.00000 -0.00000 2.20498 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 -0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10901 -0.00000 -0.00000 0.00000 0.00000 2.10901 A52 2.09836 -0.00000 -0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 -0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 -0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 -0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 -0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 -0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 -0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 -0.00000 0.00000 0.00000 2.08260 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.14156 -0.00000 -0.00000 0.00000 -0.00000 2.14156 A68 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09511 0.00000 -0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 -0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 -0.00000 0.00000 0.00000 2.07032 A73 2.07619 0.00000 -0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 -0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 -0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 -0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 0.00000 -0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 -0.00000 0.00000 0.00000 3.14262 D1 0.00074 -0.00000 -0.00000 -0.00001 -0.00001 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00679 0.00000 0.00000 0.00001 0.00001 0.00681 D4 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11162 D5 1.26625 0.00000 -0.00000 0.00003 0.00002 1.26628 D6 -0.83817 0.00000 -0.00000 0.00002 0.00002 -0.83815 D7 -2.93652 0.00000 -0.00000 0.00002 0.00002 -2.93650 D8 0.00204 -0.00000 -0.00001 -0.00005 -0.00006 0.00198 D9 3.11473 -0.00000 -0.00001 -0.00001 -0.00002 3.11471 D10 -0.00310 0.00000 0.00001 0.00005 0.00006 -0.00304 D11 -3.13439 0.00000 0.00001 0.00001 0.00002 -3.13437 D12 -3.11257 0.00000 0.00001 -0.00000 0.00001 -3.11256 D13 0.03933 -0.00000 0.00001 -0.00004 -0.00003 0.03929 D14 -1.56624 -0.00000 0.00001 -0.00008 -0.00007 -1.56631 D15 2.57053 -0.00000 0.00001 -0.00009 -0.00008 2.57045 D16 0.53123 -0.00000 0.00001 -0.00009 -0.00008 0.53116 D17 1.54009 0.00000 0.00001 -0.00002 -0.00001 1.54008 D18 -0.60632 0.00000 0.00001 -0.00003 -0.00002 -0.60635 D19 -2.64562 0.00000 0.00001 -0.00003 -0.00002 -2.64564 D20 -0.00040 0.00000 0.00001 0.00004 0.00005 -0.00035 D21 3.13365 0.00000 0.00000 0.00002 0.00002 3.13367 D22 -0.00137 -0.00000 -0.00000 -0.00001 -0.00002 -0.00139 D23 -3.13528 0.00000 0.00000 0.00001 0.00002 -3.13526 D24 0.00262 -0.00000 -0.00000 -0.00002 -0.00003 0.00260 D25 3.13345 0.00000 0.00000 0.00002 0.00002 3.13347 D26 -0.00812 0.00000 0.00000 0.00001 0.00001 -0.00811 D27 -3.12401 -0.00000 -0.00000 0.00000 -0.00000 -3.12401 D28 0.01367 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D30 0.91813 -0.00000 0.00001 0.00000 0.00001 0.91814 D31 3.03377 0.00000 0.00000 0.00001 0.00002 3.03379 D32 -1.13546 0.00000 0.00001 0.00000 0.00001 -1.13545 D33 3.04829 -0.00000 0.00000 0.00001 0.00002 3.04830 D34 -1.11926 0.00000 0.00000 0.00002 0.00002 -1.11923 D35 0.99469 0.00000 0.00000 0.00001 0.00002 0.99471 D36 -1.14769 -0.00000 0.00000 0.00001 0.00001 -1.14768 D37 0.96795 0.00000 0.00000 0.00002 0.00002 0.96797 D38 3.08190 0.00000 0.00000 0.00001 0.00002 3.08191 D39 -1.05376 0.00000 0.00000 -0.00001 -0.00001 -1.05377 D40 1.07601 0.00000 0.00000 -0.00001 -0.00001 1.07600 D41 3.13989 0.00000 0.00000 -0.00001 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00001 -0.00001 3.11842 D43 -1.03499 -0.00000 0.00000 -0.00001 -0.00001 -1.03500 D44 1.02890 -0.00000 0.00000 -0.00001 -0.00001 1.02889 D45 1.01135 0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 0.00000 0.00000 -0.00001 -0.00001 3.14112 D47 -1.07818 0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01316 0.00000 -0.00000 0.00001 0.00001 -0.01315 D49 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D50 2.06938 0.00000 -0.00000 0.00001 0.00001 2.06939 D51 -1.05784 0.00000 0.00000 0.00000 0.00000 -1.05784 D52 -2.11131 -0.00000 0.00000 0.00000 0.00000 -2.11131 D53 1.04465 -0.00000 0.00000 -0.00000 -0.00000 1.04465 D54 1.00671 0.00000 0.00000 -0.00000 0.00000 1.00671 D55 3.10209 -0.00000 0.00000 -0.00001 -0.00000 3.10209 D56 -1.09020 -0.00000 0.00000 -0.00000 -0.00000 -1.09020 D57 -1.13315 0.00000 0.00000 -0.00001 -0.00000 -1.13315 D58 0.96223 -0.00000 0.00001 -0.00001 -0.00001 0.96223 D59 3.05313 -0.00000 0.00000 -0.00001 -0.00000 3.05312 D60 3.08547 0.00000 0.00000 -0.00001 -0.00000 3.08547 D61 -1.10233 0.00000 0.00000 -0.00001 -0.00001 -1.10234 D62 0.98856 0.00000 0.00000 -0.00001 -0.00000 0.98856 D63 2.36136 -0.00000 -0.00001 -0.00000 -0.00001 2.36135 D64 -0.80825 0.00000 -0.00000 0.00001 0.00000 -0.80825 D65 -1.77113 0.00000 -0.00001 0.00000 -0.00001 -1.77114 D66 1.34244 0.00000 -0.00000 0.00001 0.00000 1.34245 D67 0.30107 -0.00000 -0.00001 -0.00000 -0.00001 0.30106 D68 -2.86854 -0.00000 -0.00000 0.00001 0.00000 -2.86854 D69 -0.01284 -0.00000 -0.00000 -0.00001 -0.00001 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00001 -0.00001 -3.13893 D71 3.10315 0.00000 -0.00000 0.00001 0.00001 3.10316 D72 -0.02293 0.00000 -0.00000 0.00001 0.00001 -0.02292 D73 2.86900 0.00000 -0.00002 0.00009 0.00008 2.86908 D74 -0.27418 0.00000 -0.00002 0.00009 0.00007 -0.27410 D75 -0.28889 -0.00000 -0.00002 0.00009 0.00007 -0.28882 D76 2.85111 -0.00000 -0.00002 0.00009 0.00007 2.85118 D77 3.12941 -0.00000 -0.00000 0.00000 0.00000 3.12941 D78 -0.03135 -0.00000 -0.00000 0.00001 0.00000 -0.03135 D79 -0.01061 -0.00000 -0.00000 0.00000 0.00000 -0.01061 D80 3.11181 -0.00000 -0.00000 0.00001 0.00001 3.11182 D81 -3.13255 0.00000 0.00000 -0.00000 -0.00000 -3.13255 D82 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D83 0.00749 0.00000 0.00000 -0.00000 -0.00000 0.00749 D84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D86 3.13838 -0.00000 -0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 -0.00001 -0.00001 -3.11635 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13946 0.00000 -0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00737 0.00000 0.00000 -0.00000 -0.00000 0.00737 D92 -3.13089 0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 -0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 -0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D98 -3.13349 -0.00000 -0.00000 0.00000 0.00000 -3.13349 D99 3.13799 -0.00000 -0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 -0.00000 0.00000 0.00000 0.00464 D101 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-3.14080 D119 -3.14120 -0.00000 -0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 -0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D122 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D123 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00348 D124 3.14027 -0.00000 -0.00000 0.00000 0.00000 3.14028 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.464246D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964737 7.977443 6.695197 2 9 0 -2.003128 10.812772 2.790484 3 9 0 2.382335 9.359609 -0.049472 4 8 0 1.084513 8.430824 4.470811 5 7 0 1.112634 11.208212 5.094560 6 7 0 2.114149 10.936057 5.958478 7 7 0 2.699062 12.629190 4.575615 8 7 0 -0.487541 7.380568 6.491539 9 7 0 3.764049 4.202962 11.977356 10 6 0 3.038445 11.812874 5.606681 11 6 0 1.479375 12.215155 4.279723 12 6 0 -0.110873 10.438678 5.110350 13 6 0 -0.054233 9.196509 4.177881 14 6 0 -1.351281 8.341302 4.376556 15 6 0 -1.364467 7.115320 3.453915 16 6 0 -1.472862 7.893718 5.807508 17 6 0 -2.182985 7.278203 8.052153 18 6 0 -0.862881 7.032145 7.771471 19 6 0 2.980656 4.685628 11.266069 20 6 0 0.124820 6.437183 8.682564 21 6 0 -0.109546 6.367848 10.064127 22 6 0 0.820610 5.792420 10.914119 23 6 0 2.016776 5.277946 10.392551 24 6 0 2.266494 5.349350 9.015138 25 6 0 1.326712 5.924157 8.173681 26 6 0 0.066390 9.648054 2.726277 27 6 0 1.183166 9.291819 1.968383 28 6 0 1.294976 9.718854 0.653792 29 6 0 0.327570 10.500707 0.041347 30 6 0 -0.791194 10.863461 0.784798 31 6 0 -0.900688 10.436252 2.098347 32 1 0 3.989818 11.868400 6.118689 33 1 0 0.834750 12.611529 3.507664 34 1 0 0.911024 7.992834 5.326944 35 1 0 -2.211547 8.973755 4.140474 36 1 0 -2.733174 7.070266 8.958594 37 1 0 -1.019445 6.782697 10.485345 38 1 0 0.631844 5.746090 11.981232 39 1 0 3.191910 4.952157 8.611915 40 1 0 1.515598 5.973077 7.107191 41 1 0 1.958827 8.682231 2.414588 42 1 0 0.449159 10.815774 -0.988874 43 1 0 -1.580370 11.473017 0.358546 44 1 0 -0.939851 11.090006 4.828559 45 1 0 -0.258178 10.114517 6.141993 46 1 0 -0.481644 6.497561 3.633647 47 1 0 -2.257057 6.511284 3.636149 48 1 0 -1.367338 7.422598 2.405302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920424 0.000000 3 F 8.717346 5.423035 0.000000 4 O 4.642184 4.246257 4.793739 0.000000 5 N 5.442873 3.895268 5.611643 2.846706 0.000000 6 N 5.923786 5.196475 6.217119 3.090226 1.350354 7 N 7.629548 5.347585 5.672910 4.499336 2.192085 8 N 2.556216 5.270184 7.411991 2.767262 4.377553 9 N 9.350105 12.702304 13.158447 9.022359 10.172336 10 C 7.206497 5.860771 6.200085 4.067716 2.082459 11 C 6.598701 4.038853 5.264162 3.809670 1.346251 12 C 4.088271 3.017011 5.831316 2.422692 1.445476 13 C 4.036587 2.887103 4.882005 1.403148 2.499766 14 C 2.848110 3.008104 5.879333 2.439260 3.847802 15 C 3.716185 3.810404 5.599025 2.960090 5.057619 16 C 1.738014 4.231370 7.163490 2.935201 4.263678 17 C 1.715052 6.341190 9.529466 4.983081 5.920594 18 C 2.543570 6.356377 8.781552 4.079584 5.339293 19 C 8.190031 11.585143 12.257469 7.987327 9.171758 20 C 3.983389 7.641371 9.480790 4.757571 6.050807 21 C 4.700276 8.732061 10.837203 6.080036 7.044107 22 C 6.074740 9.958457 11.634609 6.967571 7.955083 23 C 6.765588 10.226698 11.217373 6.773239 8.003390 24 C 6.297204 9.317992 9.912756 5.616358 7.143430 25 C 4.981810 7.997824 8.974235 4.478090 6.119481 26 C 5.266023 2.375625 3.626511 2.358308 3.022827 27 C 6.424598 3.625136 2.348263 2.648242 3.667495 28 C 7.594488 4.079166 1.343869 4.033974 4.687414 29 C 7.840910 3.617635 2.352108 4.947477 5.162543 30 C 6.927208 2.343955 3.609552 4.798196 4.724136 31 C 5.606877 1.355062 4.068234 3.686644 3.691433 32 H 7.989853 6.935899 6.850127 4.793039 3.124560 33 H 6.787578 3.435612 5.061938 4.297478 2.136528 34 H 4.110216 4.783091 5.739222 0.977189 3.230063 35 H 2.843685 2.290828 6.229629 3.356770 4.117433 36 H 2.449399 7.251545 10.609184 6.046987 6.844239 37 H 4.424567 8.741855 11.366395 6.581610 7.293251 38 H 6.771742 10.820545 12.683043 7.988688 8.802965 39 H 7.122532 9.758293 9.751957 5.804394 7.472175 40 H 4.925507 7.378214 7.964776 3.629994 5.623140 41 H 6.562151 4.514154 2.590326 2.248484 3.778739 42 H 8.874444 4.505248 2.596163 5.991645 6.132077 43 H 7.368084 2.555185 4.509545 5.767777 5.454559 44 H 4.156026 2.315419 6.150315 3.361143 2.073023 45 H 3.492647 3.842528 6.773214 2.725893 2.042648 46 H 4.210569 4.652620 5.473486 2.625109 5.183263 47 H 3.465286 4.391176 6.574246 3.943017 5.961788 48 H 4.611154 3.470716 4.882414 3.360717 5.264337 6 7 8 9 10 6 N 0.000000 7 N 2.262991 0.000000 8 N 4.437843 6.432203 0.000000 9 N 9.180612 11.265934 7.633307 0.000000 10 C 1.321701 1.358178 5.732442 9.951018 0.000000 11 C 2.203916 1.321596 5.668697 11.343215 2.086468 12 C 2.432577 3.602780 3.376626 10.052609 3.471738 13 C 3.301278 4.418385 2.972947 10.017315 4.295521 14 C 4.609169 5.901770 2.478349 10.053090 5.730159 15 C 5.742094 6.940695 3.172778 10.364967 6.788745 16 C 4.705876 6.430179 1.304638 8.894602 5.979299 17 C 6.019031 8.034536 2.306626 7.760898 7.335320 18 C 5.233564 7.363956 1.378587 6.863106 6.539269 19 C 8.245558 10.389497 6.487467 1.163013 9.101080 20 C 5.622984 7.863504 2.462833 5.393643 6.844584 21 C 6.532205 8.787288 3.732541 4.832382 7.708890 22 C 7.258693 9.510343 4.877774 3.510083 8.326678 23 C 7.189208 9.399098 5.090237 2.592327 8.164169 24 C 6.370061 8.537713 4.251953 3.511639 7.347832 25 C 5.535912 7.732197 2.870931 4.834363 6.648045 26 C 4.037250 4.386136 4.430071 11.353597 4.670791 27 C 4.414873 4.498182 5.186819 11.521153 4.799479 28 C 5.503846 5.081556 6.536379 12.835283 5.652939 29 C 6.196275 5.542022 7.211425 13.926209 6.327999 30 C 5.934075 5.447016 6.692507 13.798038 6.230416 31 C 4.923379 4.889176 5.367312 12.578096 5.451630 32 H 2.100729 2.150796 6.350307 9.650591 1.081824 33 H 3.232731 2.148602 6.165624 12.289038 3.146425 34 H 3.241745 5.025672 1.920191 8.168896 4.381425 35 H 5.086002 6.137234 3.322341 10.949198 6.145957 36 H 6.887786 8.923079 3.350450 7.716752 8.187750 37 H 6.896546 9.106793 4.073187 5.635862 8.097563 38 H 8.087432 10.319574 5.836203 3.491700 9.123185 39 H 6.633955 8.687430 4.891986 3.494972 7.491624 40 H 5.129228 7.218954 2.524405 5.648659 6.218828 41 H 4.202738 4.560315 4.929561 10.713039 4.599561 42 H 7.145093 6.270095 8.284602 14.927856 7.155415 43 H 6.730307 6.118329 7.453592 14.710991 6.999420 44 H 3.259960 3.959137 4.090235 10.984687 4.117628 45 H 2.517249 4.185975 2.765732 9.229099 3.746826 46 H 5.642980 6.971446 2.991201 9.638909 6.673563 47 H 6.639222 7.929344 3.469884 10.543139 7.748045 48 H 6.090173 6.953738 4.180089 11.327904 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524817 0.000000 13 C 3.387410 1.554250 0.000000 14 C 4.798825 2.544808 1.566264 0.000000 15 C 5.897263 3.919182 2.563628 1.534429 0.000000 16 C 5.452031 2.969489 2.522985 1.504240 2.481341 17 C 7.212323 4.789202 4.818866 3.915601 4.673360 18 C 6.673984 4.387658 4.272268 3.671223 4.347389 19 C 10.380590 8.974854 8.933141 8.921605 9.263544 20 C 7.389505 5.369192 5.285651 4.934192 5.478742 21 C 8.377052 6.411829 6.530871 6.146942 6.769671 22 C 9.257467 7.492603 7.598031 7.345314 7.885383 23 C 9.261768 7.685161 7.633240 7.544545 7.934319 24 C 8.377529 6.841089 6.601929 6.599736 6.872389 25 C 7.400193 5.641945 5.346186 5.237594 5.562149 26 C 3.316583 2.517998 1.524990 2.537875 2.998592 27 C 3.738439 3.586333 2.534191 3.623010 3.665295 28 C 4.406007 4.728157 3.809516 4.770670 4.657437 29 C 4.714850 5.088308 4.354035 5.125973 5.096024 30 C 4.381445 4.399282 3.851604 4.424444 4.636959 31 C 3.686135 3.113836 2.564744 3.127632 3.616801 32 H 3.131191 4.458309 5.221120 6.633459 7.639448 33 H 1.081077 2.860784 3.591913 4.875298 5.920115 34 H 4.387219 2.659575 1.923773 2.478445 3.075082 35 H 4.914160 2.738520 2.169106 1.093521 2.154690 36 H 8.130639 5.747316 5.878168 4.951792 5.672467 37 H 8.617740 6.563708 6.822186 6.313214 7.047743 38 H 10.093580 8.353504 8.559695 8.276413 8.864265 39 H 8.628546 7.298715 6.943531 7.075674 7.214209 40 H 6.852694 5.155033 4.629875 4.613443 4.790190 41 H 4.023699 3.825689 2.725086 3.862947 3.818337 42 H 5.547767 6.136479 5.437902 6.176765 6.059783 43 H 5.028761 5.080248 4.700947 5.099463 5.349528 44 H 2.723938 1.091256 2.189299 2.815839 4.227064 45 H 3.301487 1.091359 2.177629 2.730555 4.176700 46 H 6.078970 4.224988 2.786250 2.169692 1.092385 47 H 6.849033 4.712091 3.515158 2.172004 1.093062 48 H 5.880972 4.241784 2.830731 2.174883 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229694 1.371860 0.000000 19 C 7.740901 6.611648 5.700100 0.000000 20 C 3.597225 2.535882 1.469566 4.230632 0.000000 21 C 4.722893 3.029180 2.503013 3.718048 1.403015 22 C 5.979376 4.406810 3.774559 2.452480 2.424805 23 C 6.327911 5.207349 4.270797 1.429314 2.801318 24 C 5.544861 4.944257 3.764505 2.453008 2.425027 25 C 4.161197 3.763799 2.486711 3.719187 1.402391 26 C 3.865355 6.248267 5.758516 10.297896 6.766864 27 C 4.873197 7.238638 6.555018 10.530666 7.372195 28 C 6.128037 8.531632 7.907978 11.865720 8.752131 29 C 6.579252 8.992243 8.555870 12.916981 9.551123 30 C 5.874662 8.222263 7.968546 12.737720 9.099765 31 C 4.533181 6.860420 6.616170 11.497027 7.771495 32 H 6.762825 7.931689 7.047677 8.894164 7.142113 33 H 5.733419 7.629120 7.224370 11.296798 8.087405 34 H 2.433860 4.184537 3.169444 7.105927 3.781316 35 H 2.119230 4.263443 4.332769 9.804138 5.702928 36 H 3.492250 1.080547 2.215561 6.607480 2.940258 37 H 4.829298 2.742220 2.729808 4.583453 2.163040 38 H 6.867093 5.070335 4.648681 2.674501 3.408210 39 H 6.186887 5.883308 4.634008 2.675855 3.408421 40 H 3.782714 4.034330 2.687016 4.593494 2.152082 41 H 4.889800 7.134987 6.275429 9.765536 6.905892 42 H 7.643519 10.058964 9.632286 13.934518 10.621392 43 H 6.520286 8.783576 8.671078 13.632522 9.877073 44 H 3.385070 5.144588 5.013271 9.890802 6.134789 45 H 2.553289 3.924063 3.538628 8.137509 4.485976 46 H 2.767207 4.798662 4.189595 8.574642 5.085568 47 H 2.690889 4.482716 4.394986 9.433045 5.580782 48 H 3.436291 5.707281 5.403952 10.242522 6.526990 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789854 2.427555 1.401687 0.000000 25 C 2.415261 2.789892 2.411880 1.386234 0.000000 26 C 8.039573 9.081603 9.037345 7.929002 6.717888 27 C 8.704124 9.612670 9.368708 8.146988 7.061690 28 C 10.087434 10.996191 10.727819 9.484119 8.423150 29 C 10.850240 11.858677 11.716573 10.527337 9.384985 30 C 10.333495 11.441875 11.462618 10.367901 9.136621 31 C 8.979502 10.111670 10.193799 9.151481 7.888599 32 H 7.913744 8.364064 8.098944 7.338752 6.830018 33 H 9.102881 10.067572 10.128193 9.226126 8.169129 34 H 5.111070 6.005541 5.852665 4.735829 3.543463 35 H 6.804324 8.074474 8.403939 7.546623 6.171392 36 H 2.932409 4.252804 5.275478 5.287857 4.290959 37 H 1.085100 2.133143 3.389915 3.874712 3.403724 38 H 2.147449 1.084671 2.158959 3.409868 3.874532 39 H 3.874624 3.410169 2.158181 1.084779 2.148441 40 H 3.397117 3.874061 3.395288 2.143162 1.084191 41 H 8.255300 9.049230 8.674123 7.400676 6.416672 42 H 11.927490 12.924910 12.753894 11.544035 10.423551 43 H 11.064555 12.225138 12.328813 11.279816 10.015852 44 H 7.099250 8.258188 8.572030 7.795077 6.558440 45 H 5.426118 6.528208 6.828989 6.110299 4.919223 46 H 6.442542 7.429560 7.308375 6.150699 4.920452 47 H 6.778737 7.934585 8.089236 7.123631 5.811825 48 H 7.832760 8.935578 8.935766 7.822597 6.540445 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410318 1.386726 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391382 0.000000 31 C 1.396708 2.380980 2.724398 2.396669 1.385607 32 H 5.641957 5.633924 6.461255 7.226114 7.233144 33 H 3.159608 3.675765 4.089494 4.090007 3.621248 34 H 3.196346 3.611282 4.996490 5.879403 5.636412 35 H 2.764711 4.042675 5.000783 5.057819 4.104747 36 H 7.302351 8.314810 9.602643 10.032616 9.217948 37 H 8.342208 9.147996 10.518412 11.167593 10.526412 38 H 10.059784 10.636414 12.022209 12.855342 12.392444 39 H 8.152365 8.185611 9.468446 10.604031 10.586425 40 H 5.898988 6.126329 7.464977 8.475671 8.319243 41 H 2.147389 1.082750 2.148415 3.405896 3.869961 42 H 3.913110 3.406842 2.148719 1.084162 2.164870 43 H 3.412984 3.871218 3.381105 2.164771 1.084457 44 H 2.740681 3.990148 4.929826 4.987086 4.052829 45 H 3.462664 4.491472 5.717446 6.140856 5.435490 46 H 3.324043 3.654117 4.734199 5.439175 5.222341 47 H 4.008191 4.727362 5.639140 5.959731 5.405590 48 H 2.666694 3.192171 3.927913 4.235062 3.846754 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119255 4.162228 0.000000 34 H 4.435812 5.012569 4.964669 0.000000 35 H 2.833290 7.123849 4.786833 3.481432 0.000000 36 H 7.858171 8.734173 8.552679 5.226873 5.206693 37 H 9.149005 8.368081 9.279081 5.639171 6.817568 38 H 11.046162 9.117460 10.907647 7.028894 8.943164 39 H 9.447286 7.395083 9.501344 5.023862 8.084824 40 H 7.130700 6.469446 7.582162 2.759385 5.630016 41 H 3.369484 5.291215 4.230572 3.170958 4.522796 42 H 3.390731 8.010102 4.857188 6.933388 6.064866 43 H 2.136295 8.022628 4.128675 6.557720 4.576863 44 H 2.807665 5.154801 2.684959 3.642335 2.563043 45 H 4.106994 4.595881 3.790678 2.555950 3.020441 46 H 4.248062 7.417231 6.255346 2.653793 3.062837 47 H 4.428312 8.595647 6.840231 3.884651 2.513996 48 H 3.064979 7.890090 5.743639 3.748612 2.475802 36 37 38 39 40 36 H 0.000000 37 H 2.313121 0.000000 38 H 4.713081 2.457436 0.000000 39 H 6.301841 4.959449 4.305412 0.000000 40 H 4.762729 4.300448 4.958712 2.473155 0.000000 41 H 8.212023 8.809963 10.094676 7.337629 5.436588 42 H 11.095413 12.250723 13.926906 11.579284 9.493960 43 H 9.730057 11.174337 13.144520 11.550514 9.240052 44 H 6.035852 7.110448 9.065782 8.310140 6.115910 45 H 4.829733 5.526777 7.346565 6.682334 4.607539 46 H 5.809685 6.878684 8.454983 6.377023 4.040986 47 H 5.372855 6.965402 8.864067 7.541907 5.154680 48 H 6.703379 8.112804 9.925011 8.087760 5.702648 41 42 43 44 45 41 H 0.000000 42 H 4.291230 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475150 5.987243 4.531884 0.000000 45 H 4.567286 7.200093 6.086211 1.772389 0.000000 46 H 3.494965 6.393829 6.057115 4.767422 4.407278 47 H 4.896825 6.873360 5.984930 4.911371 4.822661 48 H 3.556703 5.131640 4.543180 4.416424 4.737037 46 47 48 46 H 0.000000 47 H 1.775468 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296759 0.0722164 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2501221004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000073 -0.000006 0.000017 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2458 1407. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001330 0.000000258 -0.000001336 2 9 0.000000415 0.000000606 0.000000346 3 9 0.000000660 0.000000544 -0.000000089 4 8 0.000000335 0.000000251 0.000001213 5 7 -0.000000564 0.000002195 0.000000309 6 7 0.000001230 -0.000001758 -0.000002320 7 7 0.000001404 -0.000000337 0.000000594 8 7 -0.000001165 -0.000000269 0.000000227 9 7 -0.000000040 -0.000001590 -0.000000483 10 6 0.000000397 0.000001410 0.000003229 11 6 -0.000000142 -0.000001791 0.000000377 12 6 -0.000001136 -0.000000601 0.000000789 13 6 -0.000000781 0.000001098 -0.000000692 14 6 -0.000001095 0.000001346 -0.000000051 15 6 0.000000731 0.000000167 -0.000000476 16 6 0.000002215 0.000000673 0.000000012 17 6 0.000000254 -0.000000402 0.000000306 18 6 0.000000219 -0.000000131 -0.000001489 19 6 -0.000000842 -0.000001201 -0.000000854 20 6 -0.000000313 -0.000000967 0.000000510 21 6 -0.000000236 -0.000000480 -0.000000640 22 6 0.000000286 -0.000001426 -0.000000152 23 6 -0.000000643 -0.000000782 -0.000000780 24 6 0.000000303 -0.000001100 -0.000000176 25 6 -0.000000464 -0.000000755 -0.000000550 26 6 -0.000000353 0.000000192 0.000000829 27 6 -0.000000155 0.000000996 0.000000045 28 6 -0.000000037 0.000000748 0.000001528 29 6 -0.000000242 0.000000889 0.000000080 30 6 0.000000457 0.000001056 -0.000000392 31 6 0.000000865 0.000000607 0.000001900 32 1 0.000000475 -0.000000387 0.000000566 33 1 0.000000246 0.000000191 0.000000761 34 1 0.000000281 0.000000047 -0.000001145 35 1 -0.000000346 -0.000000196 0.000000129 36 1 0.000000153 -0.000000276 -0.000000306 37 1 -0.000000194 -0.000000691 -0.000000487 38 1 -0.000000209 -0.000001166 -0.000000600 39 1 -0.000000495 -0.000000784 -0.000000552 40 1 -0.000000501 -0.000000167 -0.000000453 41 1 0.000000329 0.000000258 -0.000000328 42 1 0.000000157 0.000001186 0.000000377 43 1 0.000000311 0.000001084 0.000000574 44 1 0.000000206 0.000000217 0.000000223 45 1 0.000000414 -0.000000326 0.000000111 46 1 -0.000000526 0.000000208 -0.000000510 47 1 -0.000000414 0.000000605 -0.000000243 48 1 -0.000000122 0.000000751 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003229 RMS 0.000000819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001688 RMS 0.000000378 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -3.20D-10 DEPred=-4.46D-10 R= 7.16D-01 Trust test= 7.16D-01 RLast= 2.44D-04 DXMaxT set to 6.87D-02 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00214 0.00239 0.00313 0.00393 0.00746 Eigenvalues --- 0.00943 0.00962 0.01285 0.01399 0.01624 Eigenvalues --- 0.01792 0.01873 0.02045 0.02067 0.02076 Eigenvalues --- 0.02129 0.02137 0.02170 0.02173 0.02176 Eigenvalues --- 0.02185 0.02202 0.02209 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02294 0.02421 Eigenvalues --- 0.02425 0.02486 0.03086 0.04417 0.04643 Eigenvalues --- 0.04837 0.05133 0.05459 0.05565 0.05602 Eigenvalues --- 0.05719 0.05930 0.05946 0.06603 0.07045 Eigenvalues --- 0.07341 0.08394 0.08465 0.09630 0.12675 Eigenvalues --- 0.15187 0.15437 0.15779 0.15925 0.15941 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16018 0.16041 0.16207 0.16839 0.18409 Eigenvalues --- 0.18994 0.19522 0.20679 0.21979 0.22054 Eigenvalues --- 0.22636 0.22850 0.22971 0.23336 0.23743 Eigenvalues --- 0.24051 0.24401 0.24650 0.24959 0.24989 Eigenvalues --- 0.25044 0.25216 0.25483 0.25825 0.26746 Eigenvalues --- 0.27197 0.27516 0.29154 0.29390 0.30770 Eigenvalues --- 0.31856 0.33568 0.34114 0.34450 0.34539 Eigenvalues --- 0.34577 0.34610 0.34733 0.34809 0.35327 Eigenvalues --- 0.35414 0.35449 0.35484 0.35490 0.35499 Eigenvalues --- 0.35673 0.35854 0.35948 0.36274 0.36470 Eigenvalues --- 0.39276 0.40093 0.40900 0.41657 0.42309 Eigenvalues --- 0.42951 0.43555 0.45338 0.45515 0.46507 Eigenvalues --- 0.46669 0.46790 0.46885 0.47531 0.47690 Eigenvalues --- 0.47893 0.48025 0.50415 0.51250 0.52122 Eigenvalues --- 0.52322 0.53908 0.54300 0.56296 0.59167 Eigenvalues --- 0.62640 0.67571 1.25992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.53529361D-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= 2.14409053D-03 Quartic linear search produced a step of -0.24932. Iteration 1 RMS(Cart)= 0.00003287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 -0.00000 0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R8 2.54405 -0.00000 -0.00000 -0.00000 -0.00000 2.54404 R9 2.73155 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 -0.00000 0.00000 0.00000 2.49765 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49745 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 -0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 -0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93711 -0.00000 -0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 -0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 -0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 -0.00000 -0.00000 -0.00000 2.84260 R25 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 -0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 -0.00000 0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 -0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 -0.00000 0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 -0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 0.00000 2.05054 R37 2.65069 -0.00000 -0.00000 0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 0.00000 2.64880 R40 2.61960 0.00000 -0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63784 -0.00000 -0.00000 0.00000 0.00000 2.63784 R44 2.63940 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 -0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 -0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 -0.00000 -0.00000 -0.00000 1.56400 A2 1.85814 0.00000 -0.00000 0.00001 0.00000 1.85814 A3 1.91339 -0.00000 -0.00000 -0.00000 -0.00000 1.91339 A4 2.11005 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 -0.00000 0.00000 0.00000 2.25931 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 -0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 0.00000 -0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 -0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 -0.00000 0.00000 -0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 -0.00000 0.00000 0.00000 1.89909 A17 1.85741 0.00000 0.00000 -0.00000 -0.00000 1.85741 A18 1.92813 0.00000 -0.00000 0.00000 0.00000 1.92813 A19 1.91204 -0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 0.00000 -0.00000 0.00000 0.00000 1.89531 A21 1.91819 -0.00000 0.00000 -0.00000 -0.00000 1.91819 A22 1.92584 0.00000 -0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 -0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 -0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 -0.00000 0.00000 0.00000 1.94669 A28 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92843 A29 1.88419 0.00000 0.00000 0.00000 0.00001 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 -0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 -0.00000 0.00000 -0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89551 -0.00000 -0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 -0.00000 0.00000 -0.00000 1.88940 A39 1.98171 0.00000 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2.09420 A58 2.09616 0.00000 -0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 0.00000 -0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 -0.00000 0.00000 0.00000 2.09278 A62 2.09964 0.00000 0.00000 -0.00000 0.00000 2.09964 A63 2.10882 0.00000 -0.00000 0.00000 0.00000 2.10882 A64 2.08260 -0.00000 -0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 -0.00000 0.00000 0.00000 2.09964 A67 2.14156 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 -0.00000 0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 -0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 -0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 -0.00000 0.00000 0.00000 2.07619 A74 2.13667 0.00000 0.00000 -0.00000 0.00000 2.13667 A75 2.06239 -0.00000 -0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.389968D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977466 6.695200 2 9 0 -2.003118 10.812775 2.790489 3 9 0 2.382339 9.359602 -0.049469 4 8 0 1.084526 8.430840 4.470816 5 7 0 1.112620 11.208234 5.094546 6 7 0 2.114152 10.936088 5.958447 7 7 0 2.699018 12.629245 4.575598 8 7 0 -0.487531 7.380559 6.491540 9 7 0 3.764023 4.202905 11.977356 10 6 0 3.038424 11.812933 5.606659 11 6 0 1.479336 12.215186 4.279711 12 6 0 -0.110877 10.438681 5.110350 13 6 0 -0.054227 9.196513 4.177883 14 6 0 -1.351269 8.341298 4.376556 15 6 0 -1.364442 7.115308 3.453923 16 6 0 -1.472847 7.893721 5.807509 17 6 0 -2.182972 7.278227 8.052159 18 6 0 -0.862873 7.032149 7.771474 19 6 0 2.980635 4.685581 11.266070 20 6 0 0.124822 6.437175 8.682568 21 6 0 -0.109530 6.367873 10.064135 22 6 0 0.820618 5.792432 10.914126 23 6 0 2.016762 5.277911 10.392553 24 6 0 2.266468 5.349284 9.015136 25 6 0 1.326693 5.924105 8.173680 26 6 0 0.066398 9.648057 2.726281 27 6 0 1.183173 9.291821 1.968387 28 6 0 1.294982 9.718852 0.653795 29 6 0 0.327573 10.500701 0.041348 30 6 0 -0.791189 10.863459 0.784800 31 6 0 -0.900680 10.436255 2.098352 32 1 0 3.989801 11.868473 6.118657 33 1 0 0.834697 12.611554 3.507662 34 1 0 0.911039 7.992837 5.326941 35 1 0 -2.211542 8.973737 4.140469 36 1 0 -2.733159 7.070302 8.958605 37 1 0 -1.019412 6.782759 10.485356 38 1 0 0.631865 5.746128 11.981243 39 1 0 3.191867 4.952056 8.611909 40 1 0 1.515566 5.973003 7.107187 41 1 0 1.958836 8.682232 2.414589 42 1 0 0.449159 10.815763 -0.988875 43 1 0 -1.580365 11.473013 0.358548 44 1 0 -0.939868 11.089996 4.828567 45 1 0 -0.258165 10.114517 6.141994 46 1 0 -0.481623 6.497549 3.633667 47 1 0 -2.257035 6.511276 3.636152 48 1 0 -1.367302 7.422581 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642181 4.246253 4.793735 0.000000 5 N 5.442854 3.895239 5.611641 2.846708 0.000000 6 N 5.923782 5.196449 6.217097 3.090217 1.350354 7 N 7.629528 5.347548 5.672927 4.499352 2.192086 8 N 2.556217 5.270189 7.411988 2.767270 4.377576 9 N 9.350106 12.702316 13.158462 9.022377 10.172397 10 C 7.206489 5.860740 6.200086 4.067728 2.082461 11 C 6.598674 4.038815 5.264178 3.809682 1.346250 12 C 4.088246 3.016998 5.831319 2.422689 1.445478 13 C 4.036575 2.887099 4.882003 1.403149 2.499765 14 C 2.848107 3.008109 5.879326 2.439262 3.847802 15 C 3.716193 3.810421 5.599016 2.960092 5.057620 16 C 1.738016 4.231369 7.163481 2.935201 4.263678 17 C 1.715053 6.341179 9.529458 4.983080 5.920588 18 C 2.543572 6.356375 8.781548 4.079589 5.339307 19 C 8.190032 11.585154 12.257482 7.987345 9.171816 20 C 3.983391 7.641375 9.480793 4.757583 6.050839 21 C 4.700280 8.732054 10.837197 6.080035 7.044115 22 C 6.074744 9.958455 11.634608 6.967575 7.955105 23 C 6.765589 10.226707 11.217383 6.773256 8.003442 24 C 6.297204 9.318011 9.912777 5.616388 7.143507 25 C 4.981810 7.997842 8.974253 4.478121 6.119552 26 C 5.266011 2.375624 3.626511 2.358305 3.022815 27 C 6.424587 3.625135 2.348262 2.648239 3.667491 28 C 7.594476 4.079166 1.343870 4.033970 4.687407 29 C 7.840897 3.617636 2.352109 4.947473 5.162530 30 C 6.927195 2.343956 3.609552 4.798193 4.724115 31 C 5.606864 1.355062 4.068234 3.686640 3.691410 32 H 7.989850 6.935869 6.850120 4.793049 3.124562 33 H 6.787544 3.435570 5.061973 4.297494 2.136527 34 H 4.110217 4.783090 5.739212 0.977188 3.230081 35 H 2.843675 2.290840 6.229624 3.356775 4.117438 36 H 2.449402 7.251532 10.609176 6.046986 6.844227 37 H 4.424572 8.741835 11.366379 6.581597 7.293231 38 H 6.771747 10.820537 12.683036 7.988686 8.802973 39 H 7.122531 9.758321 9.751988 5.804436 7.472274 40 H 4.925503 7.378239 7.964802 3.630042 5.623231 41 H 6.562144 4.514155 2.590322 2.248484 3.778748 42 H 8.874431 4.505248 2.596165 5.991642 6.132065 43 H 7.368069 2.555185 4.509546 5.767773 5.454535 44 H 4.155983 2.315408 6.150330 3.361142 2.073025 45 H 3.492631 3.842526 6.773210 2.725881 2.042649 46 H 4.210572 4.652642 5.473493 2.625120 5.183274 47 H 3.465301 4.391186 6.574235 3.943022 5.961787 48 H 4.611162 3.470741 4.882397 3.360710 5.264332 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437874 6.432234 0.000000 9 N 9.180691 11.266032 7.633307 0.000000 10 C 1.321701 1.358178 5.732479 9.951121 0.000000 11 C 2.203915 1.321597 5.668719 11.343289 2.086469 12 C 2.432578 3.602783 3.376635 10.052638 3.471741 13 C 3.301272 4.418392 2.972953 10.017332 4.295526 14 C 4.609171 5.901774 2.478350 10.053093 5.730167 15 C 5.742091 6.940703 3.172767 10.364949 6.788754 16 C 4.705883 6.430183 1.304637 8.894601 5.979308 17 C 6.019040 8.034532 2.306626 7.760897 7.335326 18 C 5.233591 7.363978 1.378587 6.863107 6.539299 19 C 8.245635 10.389588 6.487467 1.163013 9.101177 20 C 5.623031 7.863550 2.462835 5.393642 6.844638 21 C 6.532229 8.787307 3.732540 4.832382 7.708916 22 C 7.258731 9.510381 4.877774 3.510083 8.326723 23 C 7.189279 9.399178 5.090238 2.592327 8.164256 24 C 6.370159 8.537824 4.251956 3.511639 7.347951 25 C 5.536002 7.732294 2.870934 4.834363 6.648151 26 C 4.037229 4.386131 4.430074 11.353612 4.670782 27 C 4.414852 4.498193 5.186819 11.521168 4.799478 28 C 5.503820 5.081560 6.536377 12.835298 5.652931 29 C 6.196249 5.542011 7.211425 13.926225 6.327982 30 C 5.934046 5.446990 6.692509 13.798052 6.230390 31 C 4.923350 4.889149 5.367315 12.578109 5.451605 32 H 2.100730 2.150797 6.350347 9.650713 1.081825 33 H 3.232730 2.148603 6.165641 12.289103 3.146426 34 H 3.241760 5.025701 1.920201 8.168912 4.381455 35 H 5.086009 6.137237 3.322343 10.949202 6.145965 36 H 6.887791 8.923068 3.350449 7.716748 8.187751 37 H 6.896539 9.106775 4.073184 5.635864 8.097553 38 H 8.087455 10.319593 5.836202 3.491699 9.123211 39 H 6.634076 8.687574 4.891990 3.494972 7.491776 40 H 5.129338 7.219076 2.524407 5.648660 6.218959 41 H 4.202727 4.560344 4.929563 10.713057 4.599576 42 H 7.145066 6.270084 8.284601 14.927873 7.155397 43 H 6.730276 6.118293 7.453593 14.711005 6.999388 44 H 3.259963 3.959138 4.090234 10.984708 4.117630 45 H 2.517251 4.185975 2.765740 9.229118 3.746825 46 H 5.642984 6.971471 2.991183 9.638882 6.673585 47 H 6.639224 7.929349 3.469876 10.543121 7.748055 48 H 6.090160 6.953738 4.180078 11.327882 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524819 0.000000 13 C 3.387414 1.554248 0.000000 14 C 4.798825 2.544807 1.566264 0.000000 15 C 5.897267 3.919182 2.563629 1.534430 0.000000 16 C 5.452029 2.969481 2.522981 1.504239 2.481340 17 C 7.212312 4.789185 4.818858 3.915598 4.673362 18 C 6.673997 4.387658 4.272269 3.671222 4.347383 19 C 10.380659 8.974882 8.933158 8.921607 9.263527 20 C 7.389539 5.369204 5.285660 4.934194 5.478732 21 C 8.377060 6.411822 6.530868 6.146941 6.769666 22 C 9.257492 7.492605 7.598033 7.345314 7.885375 23 C 9.261828 7.685185 7.633254 7.544547 7.934303 24 C 8.377616 6.841132 6.601956 6.599741 6.872368 25 C 7.400270 5.641985 5.346213 5.237599 5.562129 26 C 3.316579 2.517995 1.524988 2.537874 2.998596 27 C 3.738449 3.586334 2.534189 3.623005 3.665292 28 C 4.406012 4.728158 3.809514 4.770665 4.657434 29 C 4.714843 5.088308 4.354032 5.125969 5.096024 30 C 4.381421 4.399278 3.851601 4.424443 4.636967 31 C 3.686109 3.113829 2.564740 3.127633 3.616812 32 H 3.131193 4.458312 5.221124 6.633468 7.639457 33 H 1.081077 2.860786 3.591920 4.875296 5.920120 34 H 4.387242 2.659583 1.923775 2.478445 3.075072 35 H 4.914160 2.738526 2.169110 1.093521 2.154688 36 H 8.130621 5.747295 5.878159 4.951790 5.672472 37 H 8.617717 6.563679 6.822170 6.313209 7.047743 38 H 10.093588 8.353496 8.559691 8.276412 8.864259 39 H 8.628660 7.298773 6.943568 7.075680 7.214183 40 H 6.852794 5.155090 4.629913 4.613448 4.790162 41 H 4.023725 3.825696 2.725089 3.862945 3.818329 42 H 5.547761 6.136480 5.437900 6.176760 6.059783 43 H 5.028729 5.080242 4.700943 5.099462 5.349538 44 H 2.723939 1.091256 2.189298 2.815832 4.227062 45 H 3.301487 1.091359 2.177625 2.730559 4.176701 46 H 6.078989 4.224993 2.786260 2.169695 1.092385 47 H 6.849032 4.712088 3.515158 2.172002 1.093062 48 H 5.880970 4.241783 2.830729 2.174883 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229693 1.371860 0.000000 19 C 7.740901 6.611647 5.700100 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722892 3.029183 2.503015 3.718047 1.403015 22 C 5.979376 4.406812 3.774560 2.452480 2.424805 23 C 6.327911 5.207348 4.270797 1.429314 2.801318 24 C 5.544862 4.944255 3.764506 2.453007 2.425027 25 C 4.161198 3.763795 2.486710 3.719187 1.402392 26 C 3.865351 6.248258 5.758514 10.297910 6.766870 27 C 4.873191 7.238631 6.555016 10.530681 7.372201 28 C 6.128030 8.531624 7.907974 11.865733 8.752135 29 C 6.579246 8.992234 8.555867 12.916995 9.551128 30 C 5.874658 8.222254 7.968543 12.737734 9.099770 31 C 4.533178 6.860411 6.616168 11.497040 7.771499 32 H 6.762838 7.931703 7.047714 8.894280 7.142177 33 H 5.733412 7.629100 7.224375 11.296859 8.087431 34 H 2.433861 4.184541 3.169452 7.105943 3.781330 35 H 2.119229 4.263437 4.332767 9.804142 5.702930 36 H 3.492249 1.080547 2.215560 6.607476 2.940254 37 H 4.829295 2.742226 2.729809 4.583454 2.163040 38 H 6.867092 5.070339 4.648683 2.674501 3.408210 39 H 6.186889 5.883305 4.634008 2.675855 3.408422 40 H 3.782714 4.034323 2.687013 4.593495 2.152081 41 H 4.889795 7.134984 6.275430 9.765552 6.905900 42 H 7.643512 10.058955 9.632283 13.934533 10.621396 43 H 6.520282 8.783565 8.671075 13.632535 9.877076 44 H 3.385052 5.144555 5.013258 9.890821 6.134789 45 H 2.553286 3.924049 3.538626 8.137527 4.485983 46 H 2.767202 4.798658 4.189581 8.574616 5.085550 47 H 2.690892 4.482725 4.394984 9.433028 5.580775 48 H 3.436290 5.707283 5.403945 10.242502 6.526979 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081602 9.037357 7.929025 6.717910 27 C 8.704119 9.612670 9.368720 8.147011 7.061711 28 C 10.087428 10.996190 10.727830 9.484141 8.423169 29 C 10.850235 11.858677 11.716584 10.527359 9.385004 30 C 10.333490 11.441874 11.462628 10.367922 9.136639 31 C 8.979496 10.111669 10.193809 9.151502 7.888618 32 H 7.913779 8.364120 8.099047 7.338889 6.830137 33 H 9.102882 10.067589 10.128244 9.226202 8.169196 34 H 5.111074 6.005547 5.852681 4.735857 3.543493 35 H 6.804323 8.074475 8.403943 7.546629 6.171398 36 H 2.932411 4.252805 5.275473 5.287851 4.290952 37 H 1.085100 2.133144 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158959 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397117 3.874061 3.395288 2.143163 1.084191 41 H 8.255298 9.049233 8.674138 7.400702 6.416697 42 H 11.927485 12.924910 12.753905 11.544056 10.423569 43 H 11.064548 12.225137 12.328823 11.279836 10.015870 44 H 7.099231 8.258180 8.572044 7.795110 6.558469 45 H 5.426106 6.528204 6.829005 6.110333 4.919256 46 H 6.442529 7.429543 7.308350 6.150668 4.920422 47 H 6.778740 7.934583 8.089221 7.123606 5.811801 48 H 7.832754 8.935568 8.935748 7.822574 6.540424 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386726 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641946 5.633919 6.461241 7.226092 7.233115 33 H 3.159613 3.675790 4.089516 4.090013 3.621231 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000780 5.057817 4.104749 36 H 7.302341 8.314803 9.602635 10.032606 9.217937 37 H 8.342191 9.147980 10.518395 11.167576 10.526394 38 H 10.059777 10.636408 12.022202 12.855336 12.392437 39 H 8.152398 8.185646 9.468479 10.604063 10.586456 40 H 5.899020 6.126361 7.465005 8.475698 8.319270 41 H 2.147391 1.082750 2.148413 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740687 3.990159 4.929839 4.987097 4.052835 45 H 3.462660 4.491467 5.717442 6.140856 5.435490 46 H 3.324060 3.654129 4.734211 5.439190 5.222360 47 H 4.008192 4.727357 5.639133 5.959726 5.405591 48 H 2.666695 3.192160 3.927902 4.235060 3.846764 31 32 33 34 35 31 C 0.000000 32 H 6.490832 0.000000 33 H 3.119233 4.162229 0.000000 34 H 4.435809 5.012598 4.964691 0.000000 35 H 2.833295 7.123860 4.786829 3.481436 0.000000 36 H 7.858161 8.734181 8.552652 5.226875 5.206687 37 H 9.148987 8.368079 9.279051 5.639164 6.817562 38 H 11.046154 9.117497 10.907649 7.028896 8.943164 39 H 9.447317 7.395257 9.501447 5.023897 8.084833 40 H 7.130728 6.469589 7.582250 2.759430 5.630023 41 H 3.369485 5.291225 4.230611 3.170952 4.522796 42 H 3.390732 8.010079 4.857196 6.933382 6.064862 43 H 2.136295 8.022593 4.128646 6.557717 4.576864 44 H 2.807666 5.154803 2.684960 3.642339 2.563042 45 H 4.106991 4.595880 3.790679 2.555949 3.020457 46 H 4.248083 7.417252 6.255369 2.653783 3.062838 47 H 4.428317 8.595659 6.840228 3.884647 2.513986 48 H 3.064994 7.890087 5.743643 3.748596 2.475805 36 37 38 39 40 36 H 0.000000 37 H 2.313132 0.000000 38 H 4.713084 2.457437 0.000000 39 H 6.301832 4.959450 4.305412 0.000000 40 H 4.762717 4.300446 4.958712 2.473157 0.000000 41 H 8.212020 8.809950 10.094673 7.337667 5.436624 42 H 11.095403 12.250706 13.926900 11.579316 9.493986 43 H 9.730045 11.174318 13.144513 11.550543 9.240077 44 H 6.035814 7.110407 9.065763 8.310188 6.115953 45 H 4.829714 5.526745 7.346551 6.682380 4.607587 46 H 5.809683 6.878677 8.454970 6.376987 4.040946 47 H 5.372868 6.965415 8.864070 7.541873 5.154643 48 H 6.703384 8.112803 9.925004 8.087732 5.702619 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987255 4.531887 0.000000 45 H 4.567283 7.200093 6.086211 1.772391 0.000000 46 H 3.494972 6.393843 6.057135 4.767425 4.407277 47 H 4.896819 6.873352 5.984932 4.911361 4.822662 48 H 3.556684 5.131637 4.543195 4.416426 4.737038 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296763 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2494835181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000008 0.000012 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3348. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2367 1275. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3348. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000254 0.000000168 -0.000000498 2 9 0.000000298 0.000000655 0.000000331 3 9 0.000000206 0.000000802 0.000000123 4 8 0.000000013 0.000000158 0.000000348 5 7 0.000000440 0.000000429 0.000000313 6 7 0.000000184 -0.000000384 0.000000190 7 7 0.000000555 -0.000000049 0.000000692 8 7 -0.000000432 0.000000009 -0.000000040 9 7 -0.000000372 -0.000001444 -0.000000765 10 6 0.000000184 -0.000000247 0.000000956 11 6 0.000000253 -0.000000141 0.000000716 12 6 -0.000000271 -0.000000197 0.000000669 13 6 -0.000000061 0.000000625 -0.000000328 14 6 -0.000000146 0.000000491 -0.000000011 15 6 0.000000205 0.000000368 -0.000000334 16 6 0.000000396 0.000000206 0.000000033 17 6 -0.000000041 -0.000000383 0.000000050 18 6 -0.000000060 -0.000000302 -0.000000776 19 6 -0.000000375 -0.000001394 -0.000000457 20 6 -0.000000146 -0.000000702 -0.000000069 21 6 -0.000000257 -0.000000634 -0.000000573 22 6 -0.000000068 -0.000001176 -0.000000426 23 6 -0.000000428 -0.000000911 -0.000000737 24 6 -0.000000148 -0.000000875 -0.000000363 25 6 -0.000000498 -0.000000583 -0.000000512 26 6 -0.000000226 0.000000391 0.000000278 27 6 0.000000147 0.000000640 0.000000035 28 6 0.000000176 0.000000667 0.000000478 29 6 -0.000000024 0.000001037 0.000000325 30 6 0.000000324 0.000000952 0.000000180 31 6 0.000000291 0.000000786 0.000000611 32 1 0.000000331 -0.000000417 0.000000604 33 1 0.000000317 0.000000255 0.000000637 34 1 -0.000000035 -0.000000145 -0.000000147 35 1 0.000000017 0.000000281 0.000000037 36 1 -0.000000048 -0.000000344 -0.000000303 37 1 -0.000000197 -0.000000757 -0.000000403 38 1 -0.000000227 -0.000001229 -0.000000525 39 1 -0.000000391 -0.000000782 -0.000000548 40 1 -0.000000349 -0.000000294 -0.000000453 41 1 0.000000113 0.000000377 -0.000000072 42 1 0.000000236 0.000001142 0.000000407 43 1 0.000000332 0.000001068 0.000000529 44 1 0.000000359 0.000000308 0.000000374 45 1 0.000000324 -0.000000089 0.000000313 46 1 -0.000000282 0.000000365 -0.000000419 47 1 -0.000000289 0.000000550 -0.000000346 48 1 -0.000000076 0.000000751 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000092 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.34D-10 DEPred=-1.39D-10 R= 9.65D-01 Trust test= 9.65D-01 RLast= 1.13D-04 DXMaxT set to 6.87D-02 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00208 0.00307 0.00317 0.00374 0.00744 Eigenvalues --- 0.00874 0.00948 0.01236 0.01412 0.01619 Eigenvalues --- 0.01792 0.01876 0.02046 0.02065 0.02070 Eigenvalues --- 0.02128 0.02136 0.02165 0.02173 0.02178 Eigenvalues --- 0.02186 0.02202 0.02207 0.02212 0.02228 Eigenvalues --- 0.02235 0.02254 0.02258 0.02290 0.02420 Eigenvalues --- 0.02429 0.02486 0.03088 0.04469 0.04649 Eigenvalues --- 0.04870 0.05106 0.05402 0.05534 0.05613 Eigenvalues --- 0.05786 0.05894 0.05982 0.06614 0.07031 Eigenvalues --- 0.07259 0.08450 0.08581 0.09685 0.12712 Eigenvalues --- 0.14982 0.15439 0.15745 0.15857 0.15937 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16016 0.16043 0.16163 0.16856 0.18305 Eigenvalues --- 0.19080 0.19432 0.20739 0.21967 0.22050 Eigenvalues --- 0.22250 0.22844 0.22988 0.23351 0.23795 Eigenvalues --- 0.24069 0.24423 0.24647 0.24939 0.24998 Eigenvalues --- 0.25050 0.25281 0.25550 0.25826 0.26755 Eigenvalues --- 0.27209 0.27552 0.29159 0.29414 0.30810 Eigenvalues --- 0.32028 0.33357 0.34261 0.34460 0.34541 Eigenvalues --- 0.34598 0.34623 0.34736 0.34819 0.35326 Eigenvalues --- 0.35415 0.35448 0.35476 0.35489 0.35496 Eigenvalues --- 0.35673 0.35856 0.35950 0.36207 0.36386 Eigenvalues --- 0.39342 0.40080 0.41007 0.41674 0.42314 Eigenvalues --- 0.43026 0.43674 0.45365 0.45665 0.46465 Eigenvalues --- 0.46643 0.46782 0.46909 0.47513 0.47548 Eigenvalues --- 0.47900 0.48007 0.50433 0.51202 0.52109 Eigenvalues --- 0.52652 0.54108 0.54205 0.56272 0.59250 Eigenvalues --- 0.62898 0.67664 1.26034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.06507564D-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= 2.08385959D-03 Quartic linear search produced a step of 0.14143. Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 -0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 -0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 -0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 -0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 -0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 -0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 -0.00000 0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 0.00000 -0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 -0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 -0.00000 0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 -0.00000 0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 -0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 -0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 -0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 -0.00000 0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 -0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 -0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 -0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 -0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 -0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 -0.00000 -0.00000 -0.00000 1.56400 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.707405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964722 7.977456 6.695196 2 9 0 -2.003120 10.812783 2.790492 3 9 0 2.382326 9.359601 -0.049478 4 8 0 1.084527 8.430851 4.470816 5 7 0 1.112623 11.208235 5.094545 6 7 0 2.114140 10.936096 5.958465 7 7 0 2.699040 12.629223 4.575593 8 7 0 -0.487527 7.380566 6.491543 9 7 0 3.764023 4.202908 11.977362 10 6 0 3.038424 11.812929 5.606675 11 6 0 1.479359 12.215168 4.279695 12 6 0 -0.110879 10.438689 5.110347 13 6 0 -0.054229 9.196520 4.177881 14 6 0 -1.351267 8.341301 4.376557 15 6 0 -1.364438 7.115310 3.453926 16 6 0 -1.472843 7.893725 5.807511 17 6 0 -2.182973 7.278215 8.052155 18 6 0 -0.862872 7.032147 7.771473 19 6 0 2.980635 4.685583 11.266075 20 6 0 0.124822 6.437174 8.682570 21 6 0 -0.109534 6.367865 10.064136 22 6 0 0.820613 5.792423 10.914128 23 6 0 2.016762 5.277912 10.392557 24 6 0 2.266474 5.349294 9.015140 25 6 0 1.326698 5.924113 8.173684 26 6 0 0.066394 9.648061 2.726279 27 6 0 1.183166 9.291823 1.968382 28 6 0 1.294971 9.718852 0.653789 29 6 0 0.327561 10.500701 0.041343 30 6 0 -0.791197 10.863462 0.784799 31 6 0 -0.900684 10.436261 2.098353 32 1 0 3.989794 11.868470 6.118686 33 1 0 0.834735 12.611525 3.507628 34 1 0 0.911039 7.992845 5.326940 35 1 0 -2.211544 8.973736 4.140469 36 1 0 -2.733162 7.070283 8.958598 37 1 0 -1.019420 6.782743 10.485354 38 1 0 0.631856 5.746112 11.981243 39 1 0 3.191877 4.952074 8.611916 40 1 0 1.515575 5.973021 7.107192 41 1 0 1.958830 8.682234 2.414581 42 1 0 0.449143 10.815762 -0.988880 43 1 0 -1.580374 11.473017 0.358549 44 1 0 -0.939866 11.090008 4.828561 45 1 0 -0.258168 10.114527 6.141991 46 1 0 -0.481623 6.497547 3.633677 47 1 0 -2.257035 6.511281 3.636151 48 1 0 -1.367291 7.422581 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920413 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642181 4.246252 4.793737 0.000000 5 N 5.442863 3.895240 5.611645 2.846699 0.000000 6 N 5.923779 5.196450 6.217124 3.090219 1.350354 7 N 7.629538 5.347556 5.672919 4.499329 2.192085 8 N 2.556217 5.270190 7.411989 2.767271 4.377572 9 N 9.350107 12.702321 13.158474 9.022384 10.172399 10 C 7.206489 5.860746 6.200108 4.067719 2.082461 11 C 6.598690 4.038821 5.264157 3.809656 1.346250 12 C 4.088255 3.016993 5.831321 2.422687 1.445478 13 C 4.036577 2.887097 4.882004 1.403149 2.499762 14 C 2.848105 3.008111 5.879323 2.439262 3.847801 15 C 3.716185 3.810428 5.599011 2.960092 5.057618 16 C 1.738016 4.231370 7.163479 2.935200 4.263676 17 C 1.715054 6.341184 9.529458 4.983083 5.920597 18 C 2.543572 6.356378 8.781550 4.079592 5.339310 19 C 8.190033 11.585159 12.257494 7.987352 9.171819 20 C 3.983392 7.641379 9.480799 4.757588 6.050843 21 C 4.700281 8.732059 10.837206 6.080042 7.044125 22 C 6.074745 9.958460 11.634618 6.967583 7.955114 23 C 6.765590 10.226712 11.217393 6.773263 8.003445 24 C 6.297205 9.318014 9.912784 5.616393 7.143504 25 C 4.981810 7.997845 8.974258 4.478125 6.119548 26 C 5.266011 2.375623 3.626511 2.358306 3.022816 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687411 29 C 7.840895 3.617635 2.352110 4.947475 5.162535 30 C 6.927194 2.343956 3.609553 4.798194 4.724119 31 C 5.606865 1.355061 4.068234 3.686640 3.691411 32 H 7.989846 6.935875 6.850155 4.793045 3.124562 33 H 6.787566 3.435576 5.061922 4.297461 2.136527 34 H 4.110217 4.783089 5.739213 0.977187 3.230074 35 H 2.843673 2.290845 6.229622 3.356775 4.117443 36 H 2.449403 7.251537 10.609176 6.046989 6.844239 37 H 4.424572 8.741841 11.366387 6.581604 7.293244 38 H 6.771748 10.820543 12.683048 7.988695 8.802985 39 H 7.122532 9.758323 9.751994 5.804439 7.472265 40 H 4.925502 7.378239 7.964804 3.630042 5.623219 41 H 6.562144 4.514155 2.590321 2.248489 3.778750 42 H 8.874428 4.505248 2.596166 5.991644 6.132071 43 H 7.368070 2.555185 4.509547 5.767774 5.454539 44 H 4.156001 2.315402 6.150328 3.361141 2.073026 45 H 3.492641 3.842520 6.773212 2.725880 2.042648 46 H 4.210559 4.652653 5.473499 2.625127 5.183275 47 H 3.465291 4.391187 6.574227 3.943025 5.961785 48 H 4.611158 3.470751 4.882383 3.360704 5.264326 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432222 0.000000 9 N 9.180689 11.266018 7.633309 0.000000 10 C 1.321701 1.358178 5.732465 9.951108 0.000000 11 C 2.203915 1.321597 5.668711 11.343283 2.086470 12 C 2.432577 3.602784 3.376637 10.052647 3.471741 13 C 3.301276 4.418384 2.972955 10.017340 4.295526 14 C 4.609169 5.901769 2.478351 10.053095 5.730164 15 C 5.742092 6.940694 3.172767 10.364948 6.788751 16 C 4.705874 6.430177 1.304637 8.894602 5.979299 17 C 6.019038 8.034540 2.306626 7.760897 7.335325 18 C 5.233585 7.363975 1.378587 6.863108 6.539291 19 C 8.245633 10.389575 6.487468 1.163013 9.101165 20 C 5.623027 7.863544 2.462836 5.393643 6.844629 21 C 6.532228 8.787309 3.732541 4.832382 7.708912 22 C 7.258731 9.510381 4.877775 3.510083 8.326718 23 C 7.189276 9.399167 5.090239 2.592327 8.164245 24 C 6.370151 8.537802 4.251957 3.511639 7.347933 25 C 5.535994 7.732275 2.870935 4.834363 6.648134 26 C 4.037242 4.386128 4.430075 11.353620 4.670792 27 C 4.414873 4.498184 5.186820 11.521179 4.799493 28 C 5.503844 5.081556 6.536379 12.835309 5.652952 29 C 6.196270 5.542016 7.211427 13.926234 6.328004 30 C 5.934060 5.446997 6.692511 13.798060 6.230407 31 C 4.923359 4.889153 5.367316 12.578116 5.451616 32 H 2.100731 2.150797 6.350331 9.650694 1.081825 33 H 3.232730 2.148604 6.165635 12.289099 3.146427 34 H 3.241759 5.025682 1.920201 8.168920 4.381445 35 H 5.086011 6.137244 3.322344 10.949205 6.145970 36 H 6.887789 8.923081 3.350449 7.716747 8.187751 37 H 6.896540 9.106786 4.073184 5.635864 8.097554 38 H 8.087457 10.319599 5.836204 3.491699 9.123210 39 H 6.634066 8.687543 4.891990 3.494972 7.491752 40 H 5.129324 7.219045 2.524407 5.648661 6.218934 41 H 4.202752 4.560330 4.929566 10.713069 4.599591 42 H 7.145089 6.270091 8.284603 14.927883 7.155422 43 H 6.730288 6.118305 7.453595 14.711012 6.999404 44 H 3.259958 3.959144 4.090241 10.984720 4.117629 45 H 2.517242 4.185975 2.765742 9.229128 3.746819 46 H 5.642990 6.971461 2.991179 9.638876 6.673585 47 H 6.639224 7.929341 3.469881 10.543127 7.748052 48 H 6.090160 6.953725 4.180076 11.327878 6.995299 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387402 1.554248 0.000000 14 C 4.798820 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563629 1.534430 0.000000 16 C 5.452026 2.969482 2.522981 1.504239 2.481339 17 C 7.212326 4.789196 4.818863 3.915598 4.673355 18 C 6.673999 4.387666 4.272273 3.671222 4.347379 19 C 10.380655 8.974892 8.933166 8.921610 9.263526 20 C 7.389539 5.369213 5.285666 4.934196 5.478730 21 C 8.377070 6.411835 6.530876 6.146943 6.769662 22 C 9.257500 7.492619 7.598042 7.345317 7.885372 23 C 9.261825 7.685194 7.633262 7.544550 7.934302 24 C 8.377603 6.841138 6.601961 6.599744 6.872368 25 C 7.400258 5.641990 5.346218 5.237601 5.562129 26 C 3.316566 2.517995 1.524988 2.537873 2.998596 27 C 3.738428 3.586336 2.534190 3.623004 3.665288 28 C 4.405994 4.728159 3.809514 4.770663 4.657430 29 C 4.714834 5.088308 4.354032 5.125968 5.096023 30 C 4.381419 4.399276 3.851600 4.424443 4.636970 31 C 3.686105 3.113826 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221126 6.633466 7.639455 33 H 1.081077 2.860789 3.591902 4.875291 5.920104 34 H 4.387223 2.659584 1.923776 2.478443 3.075068 35 H 4.914167 2.738530 2.169111 1.093521 2.154688 36 H 8.130640 5.747309 5.878164 4.951789 5.672463 37 H 8.617734 6.563694 6.822179 6.313210 7.047739 38 H 10.093602 8.353511 8.559701 8.276415 8.864256 39 H 8.628638 7.298776 6.943572 7.075682 7.214184 40 H 6.852770 5.155089 4.629913 4.613448 4.790162 41 H 4.023701 3.825701 2.725092 3.862943 3.818324 42 H 5.547753 6.136480 5.437900 6.176759 6.059781 43 H 5.028731 5.080240 4.700942 5.099463 5.349542 44 H 2.723948 1.091256 2.189299 2.815839 4.227068 45 H 3.301491 1.091359 2.177625 2.730559 4.176700 46 H 6.078979 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712088 3.515158 2.172001 1.093062 48 H 5.880955 4.241781 2.830724 2.174883 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229693 1.371860 0.000000 19 C 7.740902 6.611647 5.700101 0.000000 20 C 3.597226 2.535881 1.469568 4.230631 0.000000 21 C 4.722892 3.029183 2.503016 3.718048 1.403015 22 C 5.979377 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207348 4.270797 1.429314 2.801318 24 C 5.544863 4.944255 3.764506 2.453007 2.425028 25 C 4.161198 3.763795 2.486710 3.719187 1.402392 26 C 3.865350 6.248261 5.758517 10.297918 6.766875 27 C 4.873189 7.238633 6.555019 10.530691 7.372207 28 C 6.128028 8.531625 7.907977 11.865744 8.752141 29 C 6.579245 8.992235 8.555869 12.917005 9.551133 30 C 5.874659 8.222256 7.968546 12.737741 9.099775 31 C 4.533179 6.860414 6.616171 11.497046 7.771504 32 H 6.762827 7.931696 7.047701 8.894261 7.142162 33 H 5.733412 7.629121 7.224383 11.296856 8.087436 34 H 2.433859 4.184544 3.169455 7.105951 3.781336 35 H 2.119229 4.263437 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607475 2.940253 37 H 4.829295 2.742226 2.729809 4.583454 2.163039 38 H 6.867093 5.070339 4.648684 2.674500 3.408210 39 H 6.186890 5.883305 4.634008 2.675856 3.408422 40 H 3.782713 4.034321 2.687011 4.593496 2.152080 41 H 4.889795 7.134987 6.275435 9.765565 6.905908 42 H 7.643511 10.058956 9.632285 13.934543 10.621401 43 H 6.520282 8.783568 8.671077 13.632542 9.877081 44 H 3.385060 5.144574 5.013272 9.890833 6.134803 45 H 2.553286 3.924062 3.538635 8.137538 4.485994 46 H 2.767198 4.798644 4.189571 8.574610 5.085542 47 H 2.690894 4.482718 4.394984 9.433032 5.580777 48 H 3.436289 5.707278 5.403941 10.242497 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039575 9.081611 9.037364 7.929031 6.717914 27 C 8.704128 9.612680 9.368729 8.147018 7.061717 28 C 10.087436 10.996200 10.727839 9.484147 8.423174 29 C 10.850242 11.858685 11.716593 10.527365 9.385009 30 C 10.333496 11.441882 11.462635 10.367928 9.136644 31 C 8.979502 10.111676 10.193815 9.151507 7.888622 32 H 7.913768 8.364109 8.099029 7.338865 6.830115 33 H 9.102897 10.067601 10.128243 9.226190 8.169185 34 H 5.111082 6.005556 5.852688 4.735862 3.543497 35 H 6.804325 8.074477 8.403945 7.546632 6.171400 36 H 2.932410 4.252804 5.275472 5.287850 4.290950 37 H 1.085100 2.133144 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255309 9.049245 8.674149 7.400711 6.416703 42 H 11.927492 12.924919 12.753914 11.544063 10.423574 43 H 11.064554 12.225143 12.328829 11.279840 10.015874 44 H 7.099249 8.258197 8.572057 7.795118 6.558477 45 H 5.426121 6.528219 6.829016 6.110340 4.919262 46 H 6.442520 7.429534 7.308343 6.150664 4.920417 47 H 6.778740 7.934584 8.089225 7.123614 5.811808 48 H 7.832750 8.935564 8.935743 7.822570 6.540421 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386726 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641960 5.633941 6.461271 7.226122 7.233136 33 H 3.159585 3.675746 4.089471 4.089979 3.621212 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764715 4.042673 5.000778 5.057816 4.104750 36 H 7.302345 8.314805 9.602636 10.032607 9.217940 37 H 8.342198 9.147988 10.518403 11.167584 10.526401 38 H 10.059787 10.636419 12.022213 12.855346 12.392446 39 H 8.152402 8.185651 9.468485 10.604069 10.586460 40 H 5.899021 6.126362 7.465007 8.475700 8.319271 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740685 3.990158 4.929836 4.987094 4.052830 45 H 3.462660 4.491469 5.717443 6.140855 5.435487 46 H 3.324069 3.654136 4.734219 5.439199 5.222371 47 H 4.008188 4.727351 5.639126 5.959719 5.405587 48 H 2.666690 3.192148 3.927891 4.235055 3.846766 31 32 33 34 35 31 C 0.000000 32 H 6.490846 0.000000 33 H 3.119217 4.162229 0.000000 34 H 4.435809 5.012591 4.964668 0.000000 35 H 2.833297 7.123863 4.786838 3.481435 0.000000 36 H 7.858164 8.734176 8.552679 5.226879 5.206686 37 H 9.148994 8.368072 9.279076 5.639172 6.817564 38 H 11.046162 9.117488 10.907668 7.028905 8.943166 39 H 9.447320 7.395228 9.501424 5.023900 8.084835 40 H 7.130729 6.469561 7.582226 2.759429 5.630023 41 H 3.369485 5.291248 4.230564 3.170955 4.522796 42 H 3.390732 8.010113 4.857163 6.933382 6.064861 43 H 2.136295 8.022614 4.128638 6.557717 4.576866 44 H 2.807661 5.154801 2.684975 3.642342 2.563053 45 H 4.106988 4.595872 3.790687 2.555952 3.020459 46 H 4.248094 7.417254 6.255351 2.653782 3.062839 47 H 4.428315 8.595657 6.840215 3.884648 2.513979 48 H 3.064998 7.890085 5.743620 3.748587 2.475807 36 37 38 39 40 36 H 0.000000 37 H 2.313131 0.000000 38 H 4.713084 2.457438 0.000000 39 H 6.301831 4.959450 4.305412 0.000000 40 H 4.762715 4.300445 4.958712 2.473158 0.000000 41 H 8.212023 8.809961 10.094687 7.337673 5.436627 42 H 11.095404 12.250713 13.926911 11.579322 9.493988 43 H 9.730047 11.174324 13.144521 11.550547 9.240078 44 H 6.035835 7.110427 9.065782 8.310193 6.115955 45 H 4.829729 5.526761 7.346568 6.682384 4.607586 46 H 5.809667 6.878665 8.454960 6.376985 4.040944 47 H 5.372859 6.965412 8.864070 7.541883 5.154652 48 H 6.703378 8.112798 9.924999 8.087728 5.702616 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475166 5.987252 4.531882 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494977 6.393852 6.057147 4.767435 4.407279 47 H 4.896814 6.873345 5.984928 4.911365 4.822663 48 H 3.556669 5.131632 4.543201 4.416430 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2493289025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000008 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3611 3445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2458 1407. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 0.000000110 -0.000000066 2 9 0.000000169 0.000000711 0.000000371 3 9 0.000000038 0.000000853 0.000000167 4 8 0.000000081 0.000000268 -0.000000503 5 7 0.000000178 0.000000044 0.000000304 6 7 0.000000140 -0.000000092 0.000000648 7 7 0.000000207 0.000000017 0.000000872 8 7 -0.000000134 -0.000000079 -0.000000218 9 7 -0.000000520 -0.000001408 -0.000000845 10 6 0.000000509 -0.000000407 0.000000367 11 6 0.000000437 0.000000060 0.000000848 12 6 0.000000207 -0.000000009 0.000000289 13 6 0.000000024 0.000000552 -0.000000022 14 6 0.000000202 0.000000198 -0.000000102 15 6 -0.000000104 0.000000415 -0.000000192 16 6 -0.000000281 -0.000000051 -0.000000130 17 6 -0.000000078 -0.000000191 -0.000000303 18 6 -0.000000055 -0.000000385 -0.000000201 19 6 -0.000000069 -0.000001490 -0.000000325 20 6 -0.000000161 -0.000000513 -0.000000306 21 6 -0.000000248 -0.000000784 -0.000000665 22 6 -0.000000301 -0.000000948 -0.000000530 23 6 -0.000000495 -0.000000926 -0.000000646 24 6 -0.000000408 -0.000000784 -0.000000715 25 6 -0.000000375 -0.000000493 -0.000000395 26 6 0.000000266 0.000000396 0.000000182 27 6 0.000000030 0.000000580 0.000000131 28 6 0.000000126 0.000000693 0.000000330 29 6 0.000000344 0.000001001 0.000000336 30 6 0.000000223 0.000000955 0.000000350 31 6 0.000000115 0.000000641 0.000000376 32 1 0.000000265 -0.000000416 0.000000610 33 1 0.000000399 0.000000270 0.000000774 34 1 -0.000000158 -0.000000259 0.000000389 35 1 0.000000091 0.000000521 0.000000074 36 1 -0.000000130 -0.000000365 -0.000000267 37 1 -0.000000175 -0.000000752 -0.000000314 38 1 -0.000000239 -0.000001209 -0.000000460 39 1 -0.000000311 -0.000000849 -0.000000572 40 1 -0.000000256 -0.000000431 -0.000000460 41 1 0.000000016 0.000000417 0.000000052 42 1 0.000000260 0.000001127 0.000000412 43 1 0.000000260 0.000001097 0.000000504 44 1 0.000000266 0.000000235 0.000000465 45 1 0.000000160 -0.000000018 0.000000353 46 1 -0.000000187 0.000000442 -0.000000405 47 1 -0.000000194 0.000000523 -0.000000385 48 1 -0.000000073 0.000000730 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000074 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= -4.87D-11 DEPred=-1.71D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 7.14D-05 DXMaxT set to 6.87D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00206 0.00280 0.00307 0.00379 0.00700 Eigenvalues --- 0.00837 0.00952 0.01271 0.01402 0.01617 Eigenvalues --- 0.01793 0.01877 0.02048 0.02061 0.02068 Eigenvalues --- 0.02129 0.02138 0.02169 0.02173 0.02177 Eigenvalues --- 0.02186 0.02202 0.02210 0.02212 0.02228 Eigenvalues --- 0.02235 0.02254 0.02258 0.02300 0.02423 Eigenvalues --- 0.02434 0.02489 0.03089 0.04513 0.04655 Eigenvalues --- 0.04844 0.05068 0.05437 0.05542 0.05608 Eigenvalues --- 0.05760 0.05914 0.05963 0.06620 0.07030 Eigenvalues --- 0.07401 0.08432 0.08650 0.09724 0.12689 Eigenvalues --- 0.14964 0.15418 0.15790 0.15886 0.15936 Eigenvalues --- 0.15997 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16015 0.16047 0.16133 0.16846 0.18417 Eigenvalues --- 0.19045 0.19406 0.20684 0.21991 0.22050 Eigenvalues --- 0.22472 0.22804 0.23018 0.23349 0.23763 Eigenvalues --- 0.24059 0.24413 0.24672 0.24943 0.25001 Eigenvalues --- 0.25050 0.25301 0.25564 0.25811 0.26799 Eigenvalues --- 0.27356 0.27577 0.29160 0.29398 0.30813 Eigenvalues --- 0.32133 0.33295 0.34259 0.34453 0.34542 Eigenvalues --- 0.34584 0.34627 0.34729 0.34808 0.35326 Eigenvalues --- 0.35415 0.35450 0.35477 0.35490 0.35493 Eigenvalues --- 0.35675 0.35856 0.35958 0.36352 0.36388 Eigenvalues --- 0.39344 0.40067 0.41093 0.41757 0.42316 Eigenvalues --- 0.43047 0.43777 0.45359 0.45555 0.46509 Eigenvalues --- 0.46679 0.46780 0.46938 0.47440 0.47534 Eigenvalues --- 0.47916 0.48014 0.49784 0.51250 0.52153 Eigenvalues --- 0.52760 0.54103 0.54487 0.56483 0.59208 Eigenvalues --- 0.62929 0.67700 1.26119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.59194476D-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= 2.06194583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 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D84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11635 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13946 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.448004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977460 6.695194 2 9 0 -2.003123 10.812773 2.790490 3 9 0 2.382340 9.359621 -0.049470 4 8 0 1.084528 8.430843 4.470813 5 7 0 1.112615 11.208232 5.094549 6 7 0 2.114143 10.936086 5.958456 7 7 0 2.699016 12.629242 4.575608 8 7 0 -0.487528 7.380555 6.491536 9 7 0 3.764019 4.202906 11.977363 10 6 0 3.038417 11.812932 5.606672 11 6 0 1.479336 12.215182 4.279714 12 6 0 -0.110882 10.438679 5.110351 13 6 0 -0.054229 9.196513 4.177880 14 6 0 -1.351266 8.341291 4.376551 15 6 0 -1.364433 7.115301 3.453918 16 6 0 -1.472843 7.893714 5.807504 17 6 0 -2.182969 7.278223 8.052155 18 6 0 -0.862870 7.032147 7.771470 19 6 0 2.980633 4.685581 11.266075 20 6 0 0.124824 6.437175 8.682567 21 6 0 -0.109514 6.367907 10.064138 22 6 0 0.820633 5.792465 10.914131 23 6 0 2.016761 5.277912 10.392556 24 6 0 2.266454 5.349251 9.015134 25 6 0 1.326680 5.924072 8.173676 26 6 0 0.066396 9.648060 2.726280 27 6 0 1.183173 9.291830 1.968385 28 6 0 1.294981 9.718864 0.653794 29 6 0 0.327569 10.500712 0.041348 30 6 0 -0.791193 10.863465 0.784801 31 6 0 -0.900683 10.436257 2.098352 32 1 0 3.989790 11.868473 6.118676 33 1 0 0.834701 12.611548 3.507660 34 1 0 0.911040 7.992836 5.326936 35 1 0 -2.211543 8.973726 4.140462 36 1 0 -2.733154 7.070298 8.958601 37 1 0 -1.019383 6.782820 10.485358 38 1 0 0.631891 5.746188 11.981251 39 1 0 3.191841 4.951998 8.611906 40 1 0 1.515542 5.972947 7.107180 41 1 0 1.958838 8.682242 2.414585 42 1 0 0.449155 10.815777 -0.988874 43 1 0 -1.580371 11.473018 0.358551 44 1 0 -0.939872 11.089994 4.828567 45 1 0 -0.258169 10.114512 6.141993 46 1 0 -0.481616 6.497540 3.633669 47 1 0 -2.257028 6.511270 3.636142 48 1 0 -1.367286 7.422574 2.405304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642179 4.246253 4.793736 0.000000 5 N 5.442849 3.895241 5.611639 2.846704 0.000000 6 N 5.923773 5.196450 6.217101 3.090215 1.350354 7 N 7.629523 5.347553 5.672923 4.499345 2.192085 8 N 2.556217 5.270189 7.411990 2.767271 4.377573 9 N 9.350106 12.702319 13.158474 9.022385 10.172397 10 C 7.206481 5.860744 6.200090 4.067724 2.082461 11 C 6.598671 4.038819 5.264170 3.809674 1.346250 12 C 4.088241 3.016998 5.831318 2.422688 1.445478 13 C 4.036572 2.887098 4.882003 1.403149 2.499764 14 C 2.848106 3.008111 5.879326 2.439262 3.847802 15 C 3.716194 3.810428 5.599019 2.960091 5.057620 16 C 1.738016 4.231368 7.163482 2.935200 4.263675 17 C 1.715054 6.341176 9.529459 4.983079 5.920581 18 C 2.543572 6.356373 8.781550 4.079589 5.339301 19 C 8.190032 11.585157 12.257495 7.987352 9.171816 20 C 3.983391 7.641374 9.480799 4.757586 6.050834 21 C 4.700281 8.732041 10.837193 6.080027 7.044087 22 C 6.074744 9.958445 11.634607 6.967570 7.955081 23 C 6.765589 10.226709 11.217393 6.773262 8.003440 24 C 6.297204 9.318023 9.912797 5.616406 7.143528 25 C 4.981808 7.997855 8.974271 4.478140 6.119574 26 C 5.266008 2.375624 3.626511 2.358305 3.022815 27 C 6.424585 3.625135 2.348262 2.648240 3.667490 28 C 7.594474 4.079165 1.343870 4.033970 4.687406 29 C 7.840894 3.617635 2.352110 4.947474 5.162531 30 C 6.927191 2.343956 3.609552 4.798193 4.724116 31 C 5.606860 1.355062 4.068234 3.686640 3.691410 32 H 7.989841 6.935873 6.850128 4.793047 3.124562 33 H 6.787543 3.435574 5.061955 4.297484 2.136527 34 H 4.110216 4.783090 5.739213 0.977187 3.230079 35 H 2.843672 2.290843 6.229623 3.356775 4.117442 36 H 2.449403 7.251528 10.609176 6.046985 6.844219 37 H 4.424572 8.741811 11.366364 6.581579 7.293182 38 H 6.771749 10.820521 12.683029 7.988676 8.802937 39 H 7.122530 9.758341 9.752019 5.804463 7.472312 40 H 4.925499 7.378261 7.964831 3.630077 5.623277 41 H 6.562145 4.514155 2.590321 2.248487 3.778747 42 H 8.874428 4.505248 2.596166 5.991643 6.132066 43 H 7.368066 2.555185 4.509547 5.767774 5.454536 44 H 4.155980 2.315408 6.150328 3.361141 2.073025 45 H 3.492626 3.842526 6.773209 2.725879 2.042648 46 H 4.210570 4.652652 5.473505 2.625124 5.183277 47 H 3.465305 4.391187 6.574236 3.943024 5.961787 48 H 4.611165 3.470750 4.882393 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437867 6.432228 0.000000 9 N 9.180689 11.266027 7.633309 0.000000 10 C 1.321701 1.358178 5.732472 9.951115 0.000000 11 C 2.203915 1.321597 5.668715 11.343287 2.086469 12 C 2.432577 3.602783 3.376634 10.052641 3.471742 13 C 3.301272 4.418390 2.972954 10.017338 4.295527 14 C 4.609169 5.901774 2.478350 10.053095 5.730166 15 C 5.742090 6.940703 3.172766 10.364949 6.788753 16 C 4.705877 6.430179 1.304637 8.894602 5.979303 17 C 6.019029 8.034523 2.306626 7.760896 7.335314 18 C 5.233581 7.363969 1.378587 6.863107 6.539288 19 C 8.245632 10.389582 6.487469 1.163013 9.101171 20 C 5.623022 7.863541 2.462836 5.393643 6.844627 21 C 6.532192 8.787271 3.732537 4.832383 7.708876 22 C 7.258700 9.510348 4.877772 3.510084 8.326686 23 C 7.189274 9.399171 5.090239 2.592328 8.164248 24 C 6.370181 8.537844 4.251959 3.511639 7.347973 25 C 5.536026 7.732316 2.870939 4.834363 6.648174 26 C 4.037232 4.386132 4.430075 11.353619 4.670786 27 C 4.414856 4.498190 5.186820 11.521178 4.799482 28 C 5.503825 5.081558 6.536379 12.835309 5.652936 29 C 6.196254 5.542014 7.211427 13.926234 6.327989 30 C 5.934050 5.446994 6.692510 13.798059 6.230396 31 C 4.923353 4.889152 5.367315 12.578115 5.451609 32 H 2.100731 2.150797 6.350339 9.650705 1.081825 33 H 3.232730 2.148603 6.165638 12.289102 3.146427 34 H 3.241758 5.025696 1.920202 8.168919 4.381452 35 H 5.086012 6.137242 3.322344 10.949205 6.145969 36 H 6.887777 8.923058 3.350449 7.716743 8.187737 37 H 6.896481 9.106717 4.073177 5.635865 8.097490 38 H 8.087409 10.319545 5.836200 3.491699 9.123158 39 H 6.634120 8.687615 4.891995 3.494971 7.491821 40 H 5.129390 7.219123 2.524414 5.648661 6.219011 41 H 4.202732 4.560339 4.929566 10.713069 4.599579 42 H 7.145072 6.270087 8.284603 14.927883 7.155405 43 H 6.730280 6.118299 7.453594 14.711011 6.999394 44 H 3.259961 3.959139 4.090235 10.984711 4.117629 45 H 2.517247 4.185974 2.765738 9.229118 3.746822 46 H 5.642986 6.971473 2.991179 9.638879 6.673587 47 H 6.639223 7.929348 3.469879 10.543127 7.748055 48 H 6.090157 6.953735 4.180075 11.327880 6.995300 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387411 1.554248 0.000000 14 C 4.798825 2.544808 1.566263 0.000000 15 C 5.897266 3.919183 2.563630 1.534430 0.000000 16 C 5.452026 2.969479 2.522980 1.504239 2.481340 17 C 7.212306 4.789179 4.818857 3.915598 4.673363 18 C 6.673990 4.387653 4.272268 3.671221 4.347382 19 C 10.380657 8.974884 8.933164 8.921609 9.263527 20 C 7.389533 5.369201 5.285662 4.934195 5.478733 21 C 8.377030 6.411801 6.530858 6.146937 6.769669 22 C 9.257466 7.492589 7.598027 7.345312 7.885378 23 C 9.261824 7.685185 7.633258 7.544549 7.934303 24 C 8.377635 6.841150 6.601971 6.599747 6.872364 25 C 7.400291 5.642005 5.346229 5.237605 5.562125 26 C 3.316576 2.517995 1.524987 2.537874 2.998599 27 C 3.738442 3.586334 2.534189 3.623005 3.665294 28 C 4.406005 4.728158 3.809513 4.770665 4.657437 29 C 4.714841 5.088307 4.354032 5.125970 5.096029 30 C 4.381422 4.399278 3.851600 4.424444 4.636973 31 C 3.686110 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221125 6.633468 7.639456 33 H 1.081077 2.860787 3.591915 4.875296 5.920119 34 H 4.387236 2.659583 1.923776 2.478444 3.075068 35 H 4.914165 2.738530 2.169110 1.093521 2.154688 36 H 8.130614 5.747289 5.878157 4.951790 5.672473 37 H 8.617666 6.563641 6.822149 6.313201 7.047748 38 H 10.093549 8.353470 8.559679 8.276409 8.864264 39 H 8.628697 7.298804 6.943592 7.075688 7.214177 40 H 6.852837 5.155128 4.629942 4.613456 4.790152 41 H 4.023717 3.825698 2.725091 3.862945 3.818331 42 H 5.547759 6.136480 5.437900 6.176761 6.059787 43 H 5.028732 5.080242 4.700942 5.099463 5.349544 44 H 2.723941 1.091256 2.189299 2.815836 4.227067 45 H 3.301488 1.091359 2.177626 2.730560 4.176701 46 H 6.078992 4.224997 2.786266 2.169696 1.092385 47 H 6.849031 4.712088 3.515159 2.172001 1.093063 48 H 5.880967 4.241782 2.830726 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029185 2.503015 3.718048 1.403014 22 C 5.979374 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544865 4.944251 3.764506 2.453008 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758514 10.297916 6.766872 27 C 4.873191 7.238631 6.555017 10.530690 7.372205 28 C 6.128030 8.531623 7.907975 11.865744 8.752139 29 C 6.579246 8.992233 8.555868 12.917004 9.551131 30 C 5.874658 8.222252 7.968543 12.737740 9.099771 31 C 4.533178 6.860408 6.616167 11.497045 7.771500 32 H 6.762832 7.931689 7.047701 8.894271 7.142164 33 H 5.733410 7.629097 7.224371 11.296857 8.087427 34 H 2.433859 4.184541 3.169452 7.105950 3.781333 35 H 2.119229 4.263436 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829289 2.742231 2.729808 4.583455 2.163039 38 H 6.867090 5.070341 4.648683 2.674500 3.408210 39 H 6.186893 5.883301 4.634008 2.675855 3.408422 40 H 3.782717 4.034316 2.687010 4.593497 2.152080 41 H 4.889797 7.134986 6.275434 9.765565 6.905906 42 H 7.643512 10.058954 9.632284 13.934542 10.621399 43 H 6.520282 8.783563 8.671074 13.632540 9.877077 44 H 3.385053 5.144551 5.013256 9.890823 6.134788 45 H 2.553284 3.924042 3.538620 8.137527 4.485979 46 H 2.767200 4.798654 4.189577 8.574613 5.085547 47 H 2.690895 4.482730 4.394989 9.433033 5.580781 48 H 3.436289 5.707285 5.403944 10.242500 6.526978 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039559 9.081596 9.037362 7.929041 6.717926 27 C 8.704113 9.612667 9.368728 8.147030 7.061730 28 C 10.087422 10.996187 10.727838 9.484159 8.423187 29 C 10.850227 11.858672 11.716591 10.527376 9.385020 30 C 10.333480 11.441868 11.462633 10.367938 9.136655 31 C 8.979486 10.111661 10.193813 9.151517 7.888632 32 H 7.913734 8.364079 8.099036 7.338911 6.830160 33 H 9.102856 10.067567 10.128241 9.226220 8.169215 34 H 5.111067 6.005544 5.852686 4.735873 3.543511 35 H 6.804318 8.074472 8.403944 7.546635 6.171404 36 H 2.932414 4.252806 5.275469 5.287843 4.290943 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255294 9.049233 8.674148 7.400723 6.416717 42 H 11.927478 12.924906 12.753912 11.544074 10.423586 43 H 11.064538 12.225129 12.328826 11.279850 10.015884 44 H 7.099212 8.258165 8.572045 7.795127 6.558488 45 H 5.426082 6.528185 6.829004 6.110349 4.919275 46 H 6.442530 7.429543 7.308347 6.150660 4.920413 47 H 6.778754 7.934595 8.089226 7.123604 5.811797 48 H 7.832755 8.935568 8.935745 7.822569 6.540419 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641951 5.633925 6.461250 7.226102 7.233123 33 H 3.159606 3.675776 4.089502 4.090004 3.621227 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302339 8.314803 9.602634 10.032605 9.217935 37 H 8.342171 9.147962 10.518378 11.167558 10.526373 38 H 10.059766 10.636399 12.022193 12.855325 12.392424 39 H 8.152423 8.185674 9.468508 10.604091 10.586481 40 H 5.899048 6.126391 7.465034 8.475725 8.319295 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740687 3.990158 4.929837 4.987096 4.052834 45 H 3.462661 4.491467 5.717441 6.140856 5.435490 46 H 3.324070 3.654141 4.734224 5.439203 5.222373 47 H 4.008192 4.727358 5.639134 5.959726 5.405591 48 H 2.666694 3.192156 3.927900 4.235063 3.846771 31 32 33 34 35 31 C 0.000000 32 H 6.490837 0.000000 33 H 3.119230 4.162229 0.000000 34 H 4.435809 5.012596 4.964685 0.000000 35 H 2.833296 7.123863 4.786835 3.481435 0.000000 36 H 7.858158 8.734165 8.552648 5.226875 5.206686 37 H 9.148965 8.368010 9.279007 5.639148 6.817552 38 H 11.046141 9.117437 10.907614 7.028888 8.943159 39 H 9.447340 7.395306 9.501481 5.023920 8.084842 40 H 7.130753 6.469642 7.582289 2.759464 5.630031 41 H 3.369485 5.291231 4.230596 3.170954 4.522797 42 H 3.390732 8.010090 4.857186 6.933382 6.064862 43 H 2.136296 8.022601 4.128646 6.557717 4.576865 44 H 2.807664 5.154802 2.684964 3.642340 2.563050 45 H 4.106991 4.595876 3.790681 2.555950 3.020462 46 H 4.248094 7.417254 6.255370 2.653781 3.062839 47 H 4.428318 8.595658 6.840226 3.884647 2.513980 48 H 3.065001 7.890084 5.743639 3.748587 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313146 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301822 4.959450 4.305412 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212022 8.809937 10.094667 7.337698 5.436657 42 H 11.095402 12.250687 13.926890 11.579344 9.494012 43 H 9.730042 11.174296 13.144499 11.550567 9.240100 44 H 6.035810 7.110370 9.065738 8.310217 6.115988 45 H 4.829707 5.526702 7.346523 6.682409 4.607624 46 H 5.809680 6.878679 8.454972 6.376977 4.040930 47 H 5.372874 6.965434 8.864088 7.541866 5.154628 48 H 6.703387 8.112805 9.925006 8.087725 5.702610 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987254 4.531886 0.000000 45 H 4.567285 7.200093 6.086211 1.772392 0.000000 46 H 3.494983 6.393857 6.057148 4.767433 4.407278 47 H 4.896821 6.873353 5.984932 4.911364 4.822663 48 H 3.556677 5.131640 4.543204 4.416431 4.737037 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2494764801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000029 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1397 612. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000031 0.000000045 -0.000000110 2 9 0.000000279 0.000000651 0.000000396 3 9 0.000000125 0.000000797 0.000000146 4 8 0.000000064 0.000000130 -0.000000003 5 7 0.000000370 -0.000000005 0.000000531 6 7 0.000000175 -0.000000159 0.000000447 7 7 0.000000482 -0.000000005 0.000000703 8 7 -0.000000094 -0.000000154 -0.000000278 9 7 -0.000000466 -0.000001454 -0.000000779 10 6 0.000000198 -0.000000395 0.000000709 11 6 0.000000235 0.000000043 0.000000617 12 6 0.000000128 0.000000094 0.000000339 13 6 0.000000067 0.000000323 0.000000062 14 6 -0.000000033 0.000000174 -0.000000061 15 6 -0.000000046 0.000000588 -0.000000260 16 6 -0.000000108 0.000000274 -0.000000024 17 6 -0.000000206 -0.000000243 -0.000000171 18 6 -0.000000096 -0.000000224 -0.000000363 19 6 -0.000000411 -0.000001237 -0.000000684 20 6 -0.000000199 -0.000000609 -0.000000381 21 6 -0.000000217 -0.000000754 -0.000000346 22 6 -0.000000212 -0.000001089 -0.000000502 23 6 -0.000000320 -0.000001035 -0.000000595 24 6 -0.000000298 -0.000000790 -0.000000448 25 6 -0.000000266 -0.000000594 -0.000000468 26 6 0.000000023 0.000000531 0.000000231 27 6 0.000000150 0.000000530 0.000000116 28 6 0.000000128 0.000000780 0.000000197 29 6 0.000000187 0.000000982 0.000000363 30 6 0.000000262 0.000000930 0.000000410 31 6 0.000000135 0.000000750 0.000000322 32 1 0.000000309 -0.000000427 0.000000619 33 1 0.000000360 0.000000317 0.000000673 34 1 -0.000000063 -0.000000128 0.000000011 35 1 0.000000034 0.000000438 0.000000037 36 1 -0.000000188 -0.000000393 -0.000000271 37 1 -0.000000212 -0.000000781 -0.000000316 38 1 -0.000000298 -0.000001196 -0.000000511 39 1 -0.000000355 -0.000000797 -0.000000616 40 1 -0.000000234 -0.000000373 -0.000000468 41 1 0.000000031 0.000000393 0.000000037 42 1 0.000000250 0.000001133 0.000000415 43 1 0.000000310 0.000001071 0.000000515 44 1 0.000000211 0.000000255 0.000000466 45 1 0.000000181 -0.000000073 0.000000252 46 1 -0.000000169 0.000000403 -0.000000370 47 1 -0.000000166 0.000000573 -0.000000370 48 1 -0.000000069 0.000000708 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001454 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000046 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= 1.82D-12 DEPred=-1.45D-11 R=-1.26D-01 Trust test=-1.26D-01 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00220 0.00277 0.00316 0.00378 0.00688 Eigenvalues --- 0.00814 0.00945 0.01240 0.01432 0.01618 Eigenvalues --- 0.01793 0.01875 0.02047 0.02061 0.02068 Eigenvalues --- 0.02129 0.02138 0.02170 0.02173 0.02181 Eigenvalues --- 0.02186 0.02202 0.02210 0.02212 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02299 0.02421 Eigenvalues --- 0.02438 0.02488 0.03084 0.04518 0.04653 Eigenvalues --- 0.04863 0.05068 0.05414 0.05537 0.05605 Eigenvalues --- 0.05785 0.05928 0.05990 0.06630 0.07055 Eigenvalues --- 0.07316 0.08431 0.08618 0.09717 0.12705 Eigenvalues --- 0.14969 0.15418 0.15766 0.15871 0.15936 Eigenvalues --- 0.15997 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16016 0.16049 0.16119 0.16857 0.18370 Eigenvalues --- 0.19002 0.19469 0.20749 0.21998 0.22034 Eigenvalues --- 0.22415 0.22845 0.23025 0.23359 0.23780 Eigenvalues --- 0.24071 0.24406 0.24680 0.24933 0.24993 Eigenvalues --- 0.25064 0.25358 0.25561 0.25822 0.26763 Eigenvalues --- 0.27358 0.27600 0.29194 0.29407 0.30821 Eigenvalues --- 0.32162 0.33277 0.34309 0.34450 0.34548 Eigenvalues --- 0.34579 0.34647 0.34748 0.34826 0.35327 Eigenvalues --- 0.35414 0.35450 0.35479 0.35490 0.35494 Eigenvalues --- 0.35675 0.35857 0.35955 0.36391 0.36441 Eigenvalues --- 0.39342 0.40024 0.40956 0.41718 0.42310 Eigenvalues --- 0.43033 0.43753 0.45367 0.45664 0.46473 Eigenvalues --- 0.46652 0.46779 0.46940 0.47410 0.47542 Eigenvalues --- 0.47929 0.48027 0.49588 0.51211 0.52093 Eigenvalues --- 0.52787 0.54065 0.54490 0.56448 0.59239 Eigenvalues --- 0.62968 0.67734 1.26074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.24407934D-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= 2.19693307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 -0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 -0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00001 -0.00001 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11163 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26630 D6 -0.83814 -0.00000 0.00000 0.00001 0.00001 -0.83813 D7 -2.93649 0.00000 0.00000 0.00001 0.00001 -2.93648 D8 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56631 -0.00000 0.00000 -0.00002 -0.00002 -1.56633 D15 2.57046 -0.00000 0.00000 -0.00002 -0.00002 2.57043 D16 0.53116 -0.00000 0.00000 -0.00002 -0.00002 0.53113 D17 1.54008 -0.00000 0.00000 -0.00002 -0.00002 1.54005 D18 -0.60634 -0.00000 0.00000 -0.00003 -0.00003 -0.60637 D19 -2.64564 -0.00000 0.00000 -0.00003 -0.00003 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00001 0.00001 -3.12400 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91815 -0.00000 0.00000 -0.00001 -0.00001 0.91814 D31 3.03380 -0.00000 0.00000 -0.00001 -0.00001 3.03379 D32 -1.13544 -0.00000 0.00000 -0.00001 -0.00001 -1.13545 D33 3.04831 -0.00000 0.00000 -0.00001 -0.00001 3.04830 D34 -1.11922 -0.00000 0.00000 -0.00001 -0.00001 -1.11923 D35 0.99472 -0.00000 0.00000 -0.00001 -0.00001 0.99471 D36 -1.14766 0.00000 0.00000 -0.00001 -0.00001 -1.14767 D37 0.96799 0.00000 0.00000 -0.00001 -0.00001 0.96798 D38 3.08193 -0.00000 0.00000 -0.00001 -0.00001 3.08193 D39 -1.05376 -0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07601 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01136 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 -0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11130 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 -0.00000 0.00000 0.00000 0.00000 1.00674 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05315 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98859 D63 2.36133 0.00000 0.00000 0.00001 0.00001 2.36134 D64 -0.80828 0.00000 0.00000 0.00000 0.00000 -0.80828 D65 -1.77116 0.00000 0.00000 0.00001 0.00001 -1.77115 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0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.107731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977458 6.695195 2 9 0 -2.003125 10.812777 2.790489 3 9 0 2.382329 9.359607 -0.049476 4 8 0 1.084527 8.430854 4.470817 5 7 0 1.112619 11.208234 5.094549 6 7 0 2.114127 10.936099 5.958481 7 7 0 2.699044 12.629217 4.575604 8 7 0 -0.487527 7.380565 6.491540 9 7 0 3.764024 4.202905 11.977358 10 6 0 3.038416 11.812928 5.606695 11 6 0 1.479365 12.215162 4.279697 12 6 0 -0.110884 10.438690 5.110346 13 6 0 -0.054231 9.196521 4.177880 14 6 0 -1.351267 8.341299 4.376555 15 6 0 -1.364435 7.115307 3.453924 16 6 0 -1.472843 7.893724 5.807509 17 6 0 -2.182970 7.278219 8.052155 18 6 0 -0.862869 7.032150 7.771471 19 6 0 2.980636 4.685581 11.266072 20 6 0 0.124824 6.437176 8.682568 21 6 0 -0.109524 6.367882 10.064135 22 6 0 0.820623 5.792439 10.914127 23 6 0 2.016764 5.277912 10.392553 24 6 0 2.266468 5.349279 9.015135 25 6 0 1.326692 5.924100 8.173679 26 6 0 0.066392 9.648061 2.726278 27 6 0 1.183167 9.291826 1.968382 28 6 0 1.294972 9.718856 0.653790 29 6 0 0.327560 10.500703 0.041343 30 6 0 -0.791199 10.863461 0.784798 31 6 0 -0.900687 10.436258 2.098351 32 1 0 3.989781 11.868472 6.118715 33 1 0 0.834749 12.611514 3.507620 34 1 0 0.911039 7.992846 5.326939 35 1 0 -2.211545 8.973732 4.140466 36 1 0 -2.733157 7.070288 8.958599 37 1 0 -1.019403 6.782774 10.485355 38 1 0 0.631873 5.746140 11.981244 39 1 0 3.191864 4.952046 8.611908 40 1 0 1.515563 5.972996 7.107185 41 1 0 1.958832 8.682239 2.414582 42 1 0 0.449143 10.815763 -0.988881 43 1 0 -1.580378 11.473013 0.358546 44 1 0 -0.939869 11.090010 4.828556 45 1 0 -0.258177 10.114528 6.141989 46 1 0 -0.481619 6.497546 3.633676 47 1 0 -2.257031 6.511277 3.636149 48 1 0 -1.367288 7.422578 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642180 4.246251 4.793737 0.000000 5 N 5.442856 3.895245 5.611646 2.846695 0.000000 6 N 5.923766 5.196455 6.217138 3.090223 1.350354 7 N 7.629531 5.347567 5.672920 4.499322 2.192085 8 N 2.556217 5.270189 7.411988 2.767269 4.377568 9 N 9.350107 12.702321 13.158472 9.022384 10.172396 10 C 7.206477 5.860755 6.200121 4.067718 2.082461 11 C 6.598686 4.038831 5.264149 3.809647 1.346250 12 C 4.088250 3.016993 5.831320 2.422687 1.445479 13 C 4.036575 2.887096 4.882004 1.403149 2.499762 14 C 2.848105 3.008110 5.879323 2.439262 3.847801 15 C 3.716188 3.810427 5.599012 2.960092 5.057618 16 C 1.738016 4.231369 7.163479 2.935199 4.263673 17 C 1.715054 6.341181 9.529457 4.983080 5.920588 18 C 2.543572 6.356376 8.781548 4.079589 5.339303 19 C 8.190033 11.585159 12.257492 7.987352 9.171815 20 C 3.983391 7.641377 9.480797 4.757586 6.050836 21 C 4.700281 8.732053 10.837199 6.080035 7.044106 22 C 6.074745 9.958456 11.634612 6.967577 7.955098 23 C 6.765589 10.226711 11.217390 6.773262 8.003440 24 C 6.297204 9.318018 9.912786 5.616397 7.143509 25 C 4.981809 7.997849 8.974261 4.478130 6.119555 26 C 5.266010 2.375623 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648241 3.667494 28 C 7.594473 4.079165 1.343870 4.033972 4.687413 29 C 7.840894 3.617635 2.352110 4.947475 5.162539 30 C 6.927193 2.343956 3.609552 4.798194 4.724124 31 C 5.606863 1.355061 4.068234 3.686640 3.691416 32 H 7.989832 6.935885 6.850174 4.793046 3.124563 33 H 6.787568 3.435587 5.061900 4.297448 2.136527 34 H 4.110215 4.783089 5.739213 0.977187 3.230072 35 H 2.843673 2.290843 6.229622 3.356775 4.117444 36 H 2.449403 7.251534 10.609175 6.046986 6.844230 37 H 4.424573 8.741830 11.366377 6.581593 7.293217 38 H 6.771749 10.820536 12.683039 7.988686 8.802963 39 H 7.122531 9.758330 9.752001 5.804448 7.472280 40 H 4.925500 7.378246 7.964811 3.630055 5.623237 41 H 6.562144 4.514155 2.590320 2.248489 3.778750 42 H 8.874427 4.505248 2.596166 5.991644 6.132075 43 H 7.368068 2.555185 4.509547 5.767774 5.454545 44 H 4.156001 2.315402 6.150324 3.361141 2.073026 45 H 3.492632 3.842518 6.773213 2.725881 2.042647 46 H 4.210562 4.652652 5.473500 2.625128 5.183274 47 H 3.465295 4.391186 6.574228 3.943026 5.961785 48 H 4.611161 3.470750 4.882385 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432215 0.000000 9 N 9.180683 11.266005 7.633309 0.000000 10 C 1.321701 1.358178 5.732458 9.951096 0.000000 11 C 2.203915 1.321597 5.668707 11.343276 2.086470 12 C 2.432576 3.602784 3.376638 10.052650 3.471741 13 C 3.301280 4.418383 2.972955 10.017341 4.295529 14 C 4.609169 5.901769 2.478350 10.053095 5.730164 15 C 5.742095 6.940693 3.172765 10.364946 6.788753 16 C 4.705868 6.430173 1.304637 8.894602 5.979293 17 C 6.019021 8.034528 2.306626 7.760896 7.335308 18 C 5.233571 7.363963 1.378587 6.863107 6.539276 19 C 8.245625 10.389562 6.487469 1.163013 9.101152 20 C 5.623014 7.863531 2.462836 5.393643 6.844613 21 C 6.532200 8.787283 3.732540 4.832382 7.708880 22 C 7.258706 9.510356 4.877774 3.510083 8.326688 23 C 7.189267 9.399153 5.090238 2.592328 8.164230 24 C 6.370158 8.537802 4.251958 3.511639 7.347934 25 C 5.536000 7.732276 2.870936 4.834363 6.648136 26 C 4.037251 4.386131 4.430074 11.353619 4.670800 27 C 4.414885 4.498185 5.186819 11.521178 4.799503 28 C 5.503857 5.081559 6.536377 12.835307 5.652964 29 C 6.196282 5.542024 7.211426 13.926234 6.328018 30 C 5.934071 5.447009 6.692510 13.798060 6.230420 31 C 4.923368 4.889163 5.367315 12.578116 5.451626 32 H 2.100731 2.150797 6.350322 9.650677 1.081825 33 H 3.232730 2.148604 6.165632 12.289093 3.146427 34 H 3.241761 5.025675 1.920200 8.168919 4.381442 35 H 5.086011 6.137247 3.322344 10.949205 6.145971 36 H 6.887770 8.923068 3.350449 7.716745 8.187732 37 H 6.896500 9.106750 4.073182 5.635865 8.097511 38 H 8.087424 10.319566 5.836202 3.491699 9.123171 39 H 6.634085 8.687553 4.891992 3.494972 7.491766 40 H 5.129347 7.219059 2.524409 5.648661 6.218953 41 H 4.202764 4.560325 4.929565 10.713068 4.599598 42 H 7.145102 6.270100 8.284602 14.927882 7.155438 43 H 6.730298 6.118319 7.453594 14.711012 6.999419 44 H 3.259956 3.959145 4.090246 10.984725 4.117629 45 H 2.517238 4.185974 2.765744 9.229134 3.746816 46 H 5.642993 6.971458 2.991178 9.638873 6.673585 47 H 6.639224 7.929340 3.469879 10.543123 7.748052 48 H 6.090166 6.953727 4.180075 11.327876 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544808 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969482 2.522980 1.504239 2.481339 17 C 7.212319 4.789192 4.818861 3.915598 4.673357 18 C 6.673992 4.387663 4.272271 3.671221 4.347378 19 C 10.380647 8.974894 8.933166 8.921609 9.263523 20 C 7.389531 5.369212 5.285665 4.934195 5.478729 21 C 8.377051 6.411826 6.530869 6.146940 6.769663 22 C 9.257482 7.492612 7.598037 7.345315 7.885372 23 C 9.261816 7.685196 7.633261 7.544549 7.934299 24 C 8.377604 6.841147 6.601966 6.599744 6.872363 25 C 7.400261 5.642000 5.346223 5.237602 5.562124 26 C 3.316565 2.517995 1.524987 2.537873 2.998596 27 C 3.738422 3.586335 2.534190 3.623003 3.665289 28 C 4.405989 4.728159 3.809514 4.770663 4.657431 29 C 4.714835 5.088307 4.354032 5.125968 5.096024 30 C 4.381424 4.399276 3.851600 4.424443 4.636970 31 C 3.686111 3.113825 2.564738 3.127633 3.616816 32 H 3.131193 4.458311 5.221130 6.633466 7.639458 33 H 1.081077 2.860789 3.591895 4.875290 5.920100 34 H 4.387216 2.659585 1.923776 2.478443 3.075067 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130633 5.747304 5.878161 4.951789 5.672466 37 H 8.617707 6.563677 6.822168 6.313207 7.047741 38 H 10.093578 8.353500 8.559694 8.276412 8.864257 39 H 8.628647 7.298791 6.943580 7.075684 7.214178 40 H 6.852783 5.155107 4.629924 4.613450 4.790155 41 H 4.023690 3.825701 2.725092 3.862943 3.818325 42 H 5.547755 6.136479 5.437899 6.176759 6.059782 43 H 5.028740 5.080239 4.700941 5.099462 5.349542 44 H 2.723951 1.091256 2.189300 2.815842 4.227071 45 H 3.301492 1.091358 2.177625 2.730557 4.176700 46 H 6.078974 4.224999 2.786267 2.169697 1.092385 47 H 6.849022 4.712088 3.515158 2.172001 1.093063 48 H 5.880954 4.241781 2.830724 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469568 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248259 5.758515 10.297917 6.766874 27 C 4.873189 7.238631 6.555017 10.530690 7.372205 28 C 6.128028 8.531623 7.907974 11.865742 8.752139 29 C 6.579244 8.992234 8.555868 12.917004 9.551131 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860412 6.616169 11.497046 7.771502 32 H 6.762820 7.931675 7.047683 8.894244 7.142143 33 H 5.733412 7.629119 7.224378 11.296850 8.087430 34 H 2.433857 4.184541 3.169452 7.105950 3.781334 35 H 2.119229 4.263437 4.332767 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742228 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648684 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034318 2.687010 4.593497 2.152080 41 H 4.889795 7.134986 6.275433 9.765563 6.905906 42 H 7.643511 10.058955 9.632283 13.934542 10.621399 43 H 6.520281 8.783566 8.671075 13.632542 9.877079 44 H 3.385063 5.144574 5.013273 9.890838 6.134806 45 H 2.553284 3.924056 3.538633 8.137543 4.485994 46 H 2.767198 4.798646 4.189571 8.574607 5.085541 47 H 2.690894 4.482721 4.394984 9.433029 5.580776 48 H 3.436289 5.707280 5.403940 10.242495 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039569 9.081605 9.037363 7.929034 6.717918 27 C 8.704121 9.612674 9.368727 8.147021 7.061720 28 C 10.087430 10.996193 10.727837 9.484150 8.423177 29 C 10.850236 11.858680 11.716591 10.527368 9.385012 30 C 10.333490 11.441877 11.462634 10.367931 9.136647 31 C 8.979496 10.111670 10.193814 9.151510 7.888625 32 H 7.913731 8.364073 8.099010 7.338865 6.830116 33 H 9.102883 10.067588 10.128237 9.226191 8.169187 34 H 5.111075 6.005550 5.852687 4.735866 3.543502 35 H 6.804323 8.074476 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290947 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255302 9.049239 8.674147 7.400714 6.416707 42 H 11.927486 12.924913 12.753912 11.544066 10.423577 43 H 11.064548 12.225138 12.328828 11.279844 10.015877 44 H 7.099243 8.258194 8.572061 7.795129 6.558489 45 H 5.426111 6.528213 6.829019 6.110352 4.919275 46 H 6.442521 7.429534 7.308341 6.150658 4.920412 47 H 6.778743 7.934585 8.089222 7.123606 5.811800 48 H 7.832750 8.935563 8.935741 7.822567 6.540417 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641971 5.633955 6.461289 7.226141 7.233153 33 H 3.159576 3.675728 4.089453 4.089969 3.621210 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302343 8.314803 9.602634 10.032606 9.217938 37 H 8.342188 9.147977 10.518393 11.167573 10.526391 38 H 10.059779 10.636410 12.022204 12.855338 12.392438 39 H 8.152409 8.185658 9.468491 10.604075 10.586467 40 H 5.899030 6.126371 7.465015 8.475707 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929832 4.987090 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654137 4.734219 5.439199 5.222371 47 H 4.008188 4.727352 5.639127 5.959720 5.405587 48 H 2.666690 3.192149 3.927893 4.235056 3.846766 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119217 4.162229 0.000000 34 H 4.435809 5.012589 4.964659 0.000000 35 H 2.833296 7.123864 4.786842 3.481435 0.000000 36 H 7.858162 8.734152 8.552678 5.226876 5.206686 37 H 9.148983 8.368022 9.279056 5.639161 6.817560 38 H 11.046155 9.117442 10.907650 7.028897 8.943164 39 H 9.447327 7.395244 9.501431 5.023908 8.084837 40 H 7.130737 6.469581 7.582236 2.759442 5.630025 41 H 3.369485 5.291261 4.230543 3.170955 4.522796 42 H 3.390732 8.010133 4.857153 6.933382 6.064861 43 H 2.136296 8.022630 4.128642 6.557717 4.576865 44 H 2.807659 5.154800 2.684980 3.642344 2.563057 45 H 4.106986 4.595869 3.790689 2.555955 3.020456 46 H 4.248094 7.417256 6.255343 2.653781 3.062839 47 H 4.428315 8.595658 6.840213 3.884647 2.513979 48 H 3.064998 7.890092 5.743615 3.748586 2.475807 36 37 38 39 40 36 H 0.000000 37 H 2.313137 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301827 4.959450 4.305412 0.000000 40 H 4.762710 4.300445 4.958712 2.473159 0.000000 41 H 8.212022 8.809950 10.094678 7.337681 5.436636 42 H 11.095403 12.250703 13.926902 11.579328 9.493995 43 H 9.730046 11.174314 13.144513 11.550554 9.240085 44 H 6.035835 7.110414 9.065774 8.310209 6.115974 45 H 4.829722 5.526742 7.346557 6.682403 4.607607 46 H 5.809670 6.878668 8.454961 6.376978 4.040935 47 H 5.372863 6.965419 8.864074 7.541872 5.154639 48 H 6.703380 8.112799 9.925000 8.087723 5.702610 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987248 4.531879 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494978 6.393852 6.057146 4.767437 4.407280 47 H 4.896815 6.873346 5.984928 4.911368 4.822661 48 H 3.556670 5.131633 4.543201 4.416432 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495958381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000022 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 308. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1634 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2419 2239. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 0.000000047 0.000000077 2 9 0.000000162 0.000000723 0.000000356 3 9 0.000000046 0.000000845 0.000000184 4 8 0.000000081 0.000000226 -0.000000398 5 7 -0.000000047 0.000000088 0.000000310 6 7 0.000000381 -0.000000366 0.000000802 7 7 0.000000037 -0.000000138 0.000000855 8 7 0.000000044 -0.000000060 -0.000000238 9 7 -0.000000419 -0.000001475 -0.000000732 10 6 0.000000387 -0.000000181 0.000000265 11 6 0.000000700 0.000000242 0.000000709 12 6 0.000000285 0.000000002 0.000000242 13 6 0.000000172 0.000000410 0.000000181 14 6 0.000000087 0.000000113 -0.000000048 15 6 -0.000000176 0.000000512 -0.000000210 16 6 -0.000000432 0.000000051 -0.000000291 17 6 -0.000000104 -0.000000128 -0.000000447 18 6 -0.000000304 -0.000000498 0.000000122 19 6 -0.000000476 -0.000001218 -0.000000771 20 6 -0.000000197 -0.000000474 -0.000000409 21 6 -0.000000237 -0.000000789 -0.000000484 22 6 -0.000000180 -0.000001016 -0.000000552 23 6 -0.000000312 -0.000001045 -0.000000451 24 6 -0.000000414 -0.000000791 -0.000000575 25 6 -0.000000181 -0.000000594 -0.000000398 26 6 0.000000281 0.000000461 0.000000164 27 6 0.000000147 0.000000518 0.000000096 28 6 0.000000104 0.000000768 0.000000178 29 6 0.000000309 0.000000959 0.000000378 30 6 0.000000234 0.000000939 0.000000425 31 6 0.000000060 0.000000766 0.000000181 32 1 0.000000250 -0.000000463 0.000000625 33 1 0.000000396 0.000000270 0.000000813 34 1 -0.000000178 -0.000000147 0.000000238 35 1 0.000000090 0.000000518 0.000000078 36 1 -0.000000108 -0.000000356 -0.000000300 37 1 -0.000000177 -0.000000758 -0.000000307 38 1 -0.000000293 -0.000001173 -0.000000495 39 1 -0.000000344 -0.000000834 -0.000000612 40 1 -0.000000236 -0.000000441 -0.000000466 41 1 0.000000000 0.000000415 0.000000085 42 1 0.000000260 0.000001132 0.000000427 43 1 0.000000283 0.000001086 0.000000513 44 1 0.000000222 0.000000202 0.000000475 45 1 0.000000106 -0.000000016 0.000000388 46 1 -0.000000134 0.000000422 -0.000000364 47 1 -0.000000158 0.000000536 -0.000000400 48 1 -0.000000074 0.000000709 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001475 RMS 0.000000477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000071 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= 3.82D-11 DEPred=-1.11D-11 R=-3.45D+00 Trust test=-3.45D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00218 0.00283 0.00304 0.00387 0.00615 Eigenvalues --- 0.00819 0.00948 0.01282 0.01410 0.01618 Eigenvalues --- 0.01793 0.01882 0.02049 0.02059 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02175 0.02179 Eigenvalues --- 0.02187 0.02202 0.02211 0.02213 0.02228 Eigenvalues --- 0.02235 0.02254 0.02260 0.02304 0.02419 Eigenvalues --- 0.02439 0.02489 0.03087 0.04536 0.04664 Eigenvalues --- 0.04835 0.05068 0.05435 0.05547 0.05600 Eigenvalues --- 0.05756 0.05937 0.05979 0.06632 0.07039 Eigenvalues --- 0.07395 0.08428 0.08603 0.09732 0.12670 Eigenvalues --- 0.14960 0.15411 0.15796 0.15899 0.15940 Eigenvalues --- 0.15997 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16016 0.16053 0.16115 0.16837 0.18516 Eigenvalues --- 0.19006 0.19514 0.20616 0.21990 0.22030 Eigenvalues --- 0.22508 0.22848 0.23056 0.23352 0.23775 Eigenvalues --- 0.24065 0.24449 0.24700 0.24924 0.24990 Eigenvalues --- 0.25061 0.25305 0.25612 0.25839 0.26821 Eigenvalues --- 0.27398 0.27610 0.29193 0.29400 0.30769 Eigenvalues --- 0.32259 0.33399 0.34325 0.34444 0.34547 Eigenvalues --- 0.34576 0.34679 0.34754 0.34823 0.35328 Eigenvalues --- 0.35414 0.35450 0.35480 0.35490 0.35493 Eigenvalues --- 0.35676 0.35858 0.35963 0.36390 0.36629 Eigenvalues --- 0.39326 0.40071 0.40808 0.41694 0.42311 Eigenvalues --- 0.43038 0.43866 0.45349 0.45542 0.46574 Eigenvalues --- 0.46675 0.46815 0.46954 0.47424 0.47541 Eigenvalues --- 0.47947 0.48044 0.49386 0.51242 0.52241 Eigenvalues --- 0.52807 0.54041 0.54645 0.56659 0.59126 Eigenvalues --- 0.62680 0.67918 1.25964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.24720537D-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= 2.17786874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.710374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964716 7.977464 6.695195 2 9 0 -2.003124 10.812770 2.790488 3 9 0 2.382344 9.359626 -0.049467 4 8 0 1.084530 8.430846 4.470814 5 7 0 1.112611 11.208235 5.094549 6 7 0 2.114138 10.936093 5.958457 7 7 0 2.699009 12.629249 4.575607 8 7 0 -0.487527 7.380553 6.491535 9 7 0 3.764016 4.202896 11.977361 10 6 0 3.038410 11.812941 5.606674 11 6 0 1.479330 12.215185 4.279713 12 6 0 -0.110885 10.438679 5.110351 13 6 0 -0.054228 9.196514 4.177880 14 6 0 -1.351264 8.341289 4.376550 15 6 0 -1.364427 7.115298 3.453919 16 6 0 -1.472842 7.893714 5.807504 17 6 0 -2.182966 7.278228 8.052156 18 6 0 -0.862868 7.032147 7.771470 19 6 0 2.980630 4.685573 11.266074 20 6 0 0.124824 6.437173 8.682567 21 6 0 -0.109506 6.367921 10.064140 22 6 0 0.820640 5.792478 10.914132 23 6 0 2.016760 5.277906 10.392555 24 6 0 2.266445 5.349230 9.015131 25 6 0 1.326672 5.924054 8.173673 26 6 0 0.066397 9.648060 2.726280 27 6 0 1.183175 9.291832 1.968386 28 6 0 1.294983 9.718868 0.653796 29 6 0 0.327571 10.500713 0.041349 30 6 0 -0.791192 10.863464 0.784801 31 6 0 -0.900683 10.436257 2.098352 32 1 0 3.989783 11.868485 6.118678 33 1 0 0.834695 12.611547 3.507657 34 1 0 0.911041 7.992836 5.326936 35 1 0 -2.211542 8.973721 4.140459 36 1 0 -2.733151 7.070305 8.958603 37 1 0 -1.019368 6.782849 10.485362 38 1 0 0.631905 5.746212 11.981254 39 1 0 3.191825 4.951963 8.611901 40 1 0 1.515528 5.972918 7.107176 41 1 0 1.958841 8.682246 2.414587 42 1 0 0.449157 10.815779 -0.988873 43 1 0 -1.580371 11.473016 0.358550 44 1 0 -0.939877 11.089992 4.828568 45 1 0 -0.258170 10.114512 6.141994 46 1 0 -0.481609 6.497538 3.633672 47 1 0 -2.257022 6.511265 3.636141 48 1 0 -1.367278 7.422569 2.405304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920402 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793736 0.000000 5 N 5.442843 3.895240 5.611638 2.846703 0.000000 6 N 5.923768 5.196450 6.217101 3.090216 1.350354 7 N 7.629517 5.347551 5.672920 4.499345 2.192085 8 N 2.556217 5.270190 7.411991 2.767271 4.377575 9 N 9.350106 12.702321 13.158475 9.022386 10.172405 10 C 7.206475 5.860743 6.200089 4.067725 2.082461 11 C 6.598665 4.038817 5.264167 3.809673 1.346250 12 C 4.088234 3.016998 5.831318 2.422687 1.445479 13 C 4.036570 2.887098 4.882003 1.403149 2.499764 14 C 2.848106 3.008112 5.879326 2.439262 3.847802 15 C 3.716198 3.810430 5.599019 2.960090 5.057620 16 C 1.738016 4.231368 7.163482 2.935200 4.263675 17 C 1.715054 6.341174 9.529459 4.983078 5.920577 18 C 2.543572 6.356373 8.781550 4.079589 5.339301 19 C 8.190032 11.585159 12.257495 7.987353 9.171823 20 C 3.983391 7.641375 9.480799 4.757586 6.050837 21 C 4.700281 8.732038 10.837189 6.080022 7.044078 22 C 6.074745 9.958443 11.634603 6.967566 7.955076 23 C 6.765588 10.226710 11.217393 6.773263 8.003446 24 C 6.297203 9.318029 9.912802 5.616413 7.143545 25 C 4.981808 7.997861 8.974277 4.478148 6.119592 26 C 5.266006 2.375624 3.626511 2.358305 3.022814 27 C 6.424584 3.625135 2.348262 2.648240 3.667488 28 C 7.594473 4.079165 1.343870 4.033971 4.687404 29 C 7.840893 3.617635 2.352110 4.947474 5.162529 30 C 6.927190 2.343956 3.609552 4.798193 4.724115 31 C 5.606858 1.355062 4.068234 3.686640 3.691409 32 H 7.989836 6.935872 6.850128 4.793048 3.124562 33 H 6.787536 3.435571 5.061950 4.297481 2.136527 34 H 4.110214 4.783091 5.739213 0.977187 3.230081 35 H 2.843672 2.290843 6.229623 3.356775 4.117443 36 H 2.449404 7.251526 10.609176 6.046983 6.844214 37 H 4.424574 8.741803 11.366356 6.581569 7.293163 38 H 6.771749 10.820516 12.683022 7.988669 8.802925 39 H 7.122529 9.758351 9.752028 5.804474 7.472338 40 H 4.925497 7.378271 7.964842 3.630093 5.623305 41 H 6.562144 4.514155 2.590321 2.248487 3.778746 42 H 8.874427 4.505248 2.596166 5.991643 6.132064 43 H 7.368064 2.555185 4.509546 5.767774 5.454535 44 H 4.155972 2.315409 6.150329 3.361141 2.073025 45 H 3.492620 3.842528 6.773209 2.725878 2.042648 46 H 4.210573 4.652655 5.473508 2.625124 5.183277 47 H 3.465311 4.391189 6.574236 3.943024 5.961787 48 H 4.611169 3.470754 4.882393 3.360702 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437871 6.432231 0.000000 9 N 9.180699 11.266038 7.633308 0.000000 10 C 1.321701 1.358178 5.732476 9.951128 0.000000 11 C 2.203915 1.321597 5.668717 11.343295 2.086469 12 C 2.432577 3.602784 3.376635 10.052644 3.471742 13 C 3.301273 4.418390 2.972955 10.017340 4.295527 14 C 4.609170 5.901774 2.478350 10.053094 5.730167 15 C 5.742091 6.940702 3.172763 10.364944 6.788754 16 C 4.705878 6.430179 1.304637 8.894602 5.979303 17 C 6.019025 8.034519 2.306626 7.760895 7.335310 18 C 5.233582 7.363970 1.378587 6.863107 6.539289 19 C 8.245641 10.389592 6.487468 1.163013 9.101182 20 C 5.623026 7.863545 2.462836 5.393642 6.844631 21 C 6.532183 8.787261 3.732536 4.832382 7.708866 22 C 7.258694 9.510342 4.877771 3.510083 8.326680 23 C 7.189282 9.399179 5.090238 2.592327 8.164258 24 C 6.370203 8.537865 4.251960 3.511639 7.347998 25 C 5.536048 7.732336 2.870940 4.834363 6.648197 26 C 4.037232 4.386131 4.430075 11.353620 4.670786 27 C 4.414856 4.498189 5.186821 11.521180 4.799481 28 C 5.503825 5.081556 6.536379 12.835310 5.652935 29 C 6.196253 5.542010 7.211428 13.926235 6.327988 30 C 5.934049 5.446991 6.692511 13.798061 6.230395 31 C 4.923352 4.889150 5.367316 12.578116 5.451608 32 H 2.100731 2.150797 6.350344 9.650719 1.081825 33 H 3.232730 2.148603 6.165639 12.289109 3.146427 34 H 3.241762 5.025698 1.920202 8.168920 4.381456 35 H 5.086013 6.137243 3.322344 10.949205 6.145971 36 H 6.887772 8.923053 3.350449 7.716742 8.187732 37 H 6.896459 9.106695 4.073175 5.635865 8.097467 38 H 8.087395 10.319531 5.836198 3.491699 9.123143 39 H 6.634153 8.687649 4.891997 3.494971 7.491859 40 H 5.129425 7.219156 2.524417 5.648661 6.219048 41 H 4.202733 4.560338 4.929567 10.713070 4.599580 42 H 7.145071 6.270084 8.284604 14.927884 7.155404 43 H 6.730279 6.118296 7.453595 14.711012 6.999392 44 H 3.259960 3.959140 4.090235 10.984714 4.117629 45 H 2.517246 4.185973 2.765740 9.229121 3.746821 46 H 5.642987 6.971474 2.991175 9.638872 6.673588 47 H 6.639224 7.929348 3.469877 10.543121 7.748055 48 H 6.090157 6.953734 4.180073 11.327874 6.995300 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387410 1.554248 0.000000 14 C 4.798824 2.544808 1.566263 0.000000 15 C 5.897265 3.919183 2.563630 1.534430 0.000000 16 C 5.452025 2.969477 2.522980 1.504239 2.481340 17 C 7.212301 4.789174 4.818855 3.915598 4.673365 18 C 6.673990 4.387652 4.272268 3.671221 4.347381 19 C 10.380664 8.974888 8.933165 8.921609 9.263522 20 C 7.389535 5.369202 5.285662 4.934195 5.478730 21 C 8.377021 6.411793 6.530853 6.146936 6.769669 22 C 9.257460 7.492583 7.598023 7.345311 7.885376 23 C 9.261830 7.685188 7.633260 7.544548 7.934299 24 C 8.377653 6.841161 6.601978 6.599747 6.872358 25 C 7.400308 5.642017 5.346236 5.237606 5.562118 26 C 3.316574 2.517995 1.524987 2.537874 2.998600 27 C 3.738439 3.586334 2.534189 3.623005 3.665295 28 C 4.406002 4.728158 3.809513 4.770665 4.657438 29 C 4.714837 5.088308 4.354032 5.125970 5.096031 30 C 4.381419 4.399278 3.851601 4.424445 4.636976 31 C 3.686107 3.113828 2.564739 3.127635 3.616820 32 H 3.131193 4.458312 5.221126 6.633469 7.639457 33 H 1.081077 2.860788 3.591913 4.875295 5.920117 34 H 4.387238 2.659584 1.923776 2.478443 3.075064 35 H 4.914165 2.738531 2.169111 1.093521 2.154688 36 H 8.130609 5.747284 5.878155 4.951790 5.672476 37 H 8.617647 6.563625 6.822140 6.313198 7.047750 38 H 10.093537 8.353460 8.559673 8.276407 8.864264 39 H 8.628724 7.298821 6.943602 7.075690 7.214169 40 H 6.852865 5.155148 4.629955 4.613458 4.790142 41 H 4.023715 3.825698 2.725091 3.862945 3.818330 42 H 5.547756 6.136480 5.437900 6.176761 6.059789 43 H 5.028728 5.080242 4.700942 5.099464 5.349547 44 H 2.723943 1.091256 2.189299 2.815836 4.227068 45 H 3.301488 1.091359 2.177626 2.730561 4.176701 46 H 6.078991 4.224998 2.786267 2.169697 1.092385 47 H 6.849030 4.712088 3.515158 2.172001 1.093063 48 H 5.880965 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230630 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327911 5.207345 4.270796 1.429315 2.801317 24 C 5.544865 4.944250 3.764505 2.453007 2.425027 25 C 4.161201 3.763790 2.486710 3.719187 1.402391 26 C 3.865350 6.248256 5.758513 10.297918 6.766872 27 C 4.873191 7.238630 6.555017 10.530691 7.372205 28 C 6.128030 8.531623 7.907975 11.865745 8.752140 29 C 6.579246 8.992233 8.555868 12.917005 9.551132 30 C 5.874658 8.222251 7.968543 12.737742 9.099772 31 C 4.533178 6.860407 6.616167 11.497046 7.771501 32 H 6.762833 7.931685 7.047702 8.894284 7.142169 33 H 5.733409 7.629092 7.224370 11.296864 8.087429 34 H 2.433859 4.184540 3.169452 7.105951 3.781333 35 H 2.119229 4.263436 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829287 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186894 5.883299 4.634008 2.675855 3.408422 40 H 3.782718 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134986 6.275434 9.765566 6.905907 42 H 7.643512 10.058954 9.632284 13.934543 10.621400 43 H 6.520282 8.783562 8.671074 13.632542 9.877078 44 H 3.385050 5.144545 5.013253 9.890826 6.134788 45 H 2.553283 3.924037 3.538619 8.137530 4.485980 46 H 2.767199 4.798655 4.189575 8.574606 5.085543 47 H 2.690896 4.482734 4.394989 9.433028 5.580779 48 H 3.436289 5.707287 5.403943 10.242494 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039554 9.081593 9.037363 7.929047 6.717932 27 C 8.704108 9.612663 9.368729 8.147036 7.061736 28 C 10.087418 10.996183 10.727838 9.484165 8.423192 29 C 10.850223 11.858669 11.716592 10.527382 9.385026 30 C 10.333476 11.441865 11.462634 10.367944 9.136660 31 C 8.979482 10.111658 10.193814 9.151523 7.888638 32 H 7.913724 8.364073 8.099047 7.338938 6.830185 33 H 9.102848 10.067561 10.128247 9.226235 8.169230 34 H 5.111063 6.005540 5.852687 4.735879 3.543518 35 H 6.804317 8.074471 8.403944 7.546636 6.171405 36 H 2.932417 4.252807 5.275468 5.287840 4.290940 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049229 8.674149 7.400730 6.416724 42 H 11.927474 12.924902 12.753913 11.544080 10.423592 43 H 11.064534 12.225126 12.328828 11.279856 10.015890 44 H 7.099203 8.258158 8.572047 7.795137 6.558498 45 H 5.426073 6.528179 6.829006 6.110360 4.919287 46 H 6.442528 7.429540 7.308341 6.150651 4.920404 47 H 6.778756 7.934596 8.089222 7.123595 5.811788 48 H 7.832754 8.935566 8.935740 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641951 5.633925 6.461249 7.226100 7.233121 33 H 3.159602 3.675772 4.089496 4.089998 3.621222 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302338 8.314802 9.602634 10.032604 9.217934 37 H 8.342162 9.147954 10.518370 11.167549 10.526365 38 H 10.059760 10.636393 12.022187 12.855319 12.392419 39 H 8.152433 8.185684 9.468517 10.604100 10.586490 40 H 5.899059 6.126403 7.465045 8.475735 8.319305 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740688 3.990159 4.929838 4.987098 4.052835 45 H 3.462661 4.491467 5.717441 6.140856 5.435491 46 H 3.324073 3.654143 4.734227 5.439207 5.222377 47 H 4.008192 4.727358 5.639134 5.959727 5.405593 48 H 2.666694 3.192155 3.927901 4.235064 3.846773 31 32 33 34 35 31 C 0.000000 32 H 6.490836 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012600 4.964685 0.000000 35 H 2.833296 7.123864 4.786834 3.481435 0.000000 36 H 7.858156 8.734160 8.552643 5.226873 5.206686 37 H 9.148956 8.367987 9.278989 5.639140 6.817550 38 H 11.046135 9.117421 10.907603 7.028882 8.943157 39 H 9.447350 7.395348 9.501505 5.023931 8.084844 40 H 7.130763 6.469682 7.582313 2.759480 5.630034 41 H 3.369485 5.291232 4.230592 3.170954 4.522797 42 H 3.390732 8.010088 4.857181 6.933382 6.064862 43 H 2.136296 8.022599 4.128641 6.557717 4.576865 44 H 2.807666 5.154802 2.684966 3.642340 2.563051 45 H 4.106992 4.595875 3.790682 2.555950 3.020465 46 H 4.248098 7.417255 6.255369 2.653777 3.062839 47 H 4.428319 8.595660 6.840224 3.884644 2.513979 48 H 3.065003 7.890084 5.743636 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313153 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301819 4.959450 4.305411 0.000000 40 H 4.762700 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809929 10.094661 7.337709 5.436670 42 H 11.095402 12.250679 13.926884 11.579353 9.494022 43 H 9.730041 11.174288 13.144493 11.550576 9.240110 44 H 6.035802 7.110352 9.065727 8.310233 6.116005 45 H 4.829702 5.526684 7.346512 6.682426 4.607644 46 H 5.809681 6.878680 8.454971 6.376965 4.040917 47 H 5.372879 6.965441 8.864091 7.541853 5.154613 48 H 6.703389 8.112805 9.925005 8.087717 5.702601 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475166 5.987256 4.531888 0.000000 45 H 4.567284 7.200093 6.086212 1.772392 0.000000 46 H 3.494984 6.393860 6.057152 4.767433 4.407278 47 H 4.896820 6.873354 5.984934 4.911364 4.822664 48 H 3.556675 5.131642 4.543208 4.416432 4.737037 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296767 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2494422087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000026 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2863 2403. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 0.000000042 -0.000000049 2 9 0.000000311 0.000000641 0.000000415 3 9 0.000000141 0.000000788 0.000000133 4 8 0.000000057 0.000000077 -0.000000035 5 7 0.000000297 -0.000000098 0.000000674 6 7 0.000000141 -0.000000043 0.000000387 7 7 0.000000603 0.000000040 0.000000751 8 7 -0.000000109 -0.000000147 -0.000000385 9 7 -0.000000497 -0.000001445 -0.000000800 10 6 0.000000205 -0.000000457 0.000000673 11 6 0.000000154 -0.000000026 0.000000603 12 6 0.000000260 0.000000154 0.000000280 13 6 0.000000079 0.000000341 0.000000083 14 6 -0.000000034 0.000000161 -0.000000059 15 6 -0.000000083 0.000000607 -0.000000237 16 6 -0.000000072 0.000000171 0.000000039 17 6 -0.000000249 -0.000000228 -0.000000243 18 6 -0.000000067 -0.000000186 -0.000000327 19 6 -0.000000327 -0.000001266 -0.000000636 20 6 -0.000000197 -0.000000576 -0.000000438 21 6 -0.000000232 -0.000000768 -0.000000308 22 6 -0.000000260 -0.000001059 -0.000000508 23 6 -0.000000316 -0.000001050 -0.000000552 24 6 -0.000000320 -0.000000770 -0.000000510 25 6 -0.000000240 -0.000000586 -0.000000503 26 6 0.000000049 0.000000542 0.000000179 27 6 0.000000100 0.000000526 0.000000178 28 6 0.000000112 0.000000786 0.000000188 29 6 0.000000234 0.000000982 0.000000340 30 6 0.000000227 0.000000922 0.000000480 31 6 0.000000126 0.000000700 0.000000324 32 1 0.000000305 -0.000000417 0.000000627 33 1 0.000000342 0.000000362 0.000000650 34 1 -0.000000031 -0.000000122 0.000000027 35 1 0.000000050 0.000000471 0.000000038 36 1 -0.000000217 -0.000000399 -0.000000239 37 1 -0.000000221 -0.000000794 -0.000000313 38 1 -0.000000318 -0.000001199 -0.000000503 39 1 -0.000000341 -0.000000795 -0.000000630 40 1 -0.000000223 -0.000000377 -0.000000454 41 1 0.000000015 0.000000402 0.000000045 42 1 0.000000253 0.000001138 0.000000400 43 1 0.000000300 0.000001078 0.000000504 44 1 0.000000204 0.000000263 0.000000467 45 1 0.000000151 -0.000000063 0.000000220 46 1 -0.000000166 0.000000412 -0.000000368 47 1 -0.000000152 0.000000565 -0.000000380 48 1 -0.000000069 0.000000701 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000058 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= -3.96D-11 DEPred=-1.71D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00222 0.00268 0.00317 0.00381 0.00642 Eigenvalues --- 0.00802 0.00941 0.01253 0.01442 0.01619 Eigenvalues --- 0.01793 0.01880 0.02048 0.02059 0.02068 Eigenvalues --- 0.02129 0.02138 0.02171 0.02174 0.02182 Eigenvalues --- 0.02188 0.02202 0.02212 0.02213 0.02228 Eigenvalues --- 0.02235 0.02254 0.02260 0.02300 0.02417 Eigenvalues --- 0.02440 0.02489 0.03081 0.04531 0.04658 Eigenvalues --- 0.04860 0.05078 0.05437 0.05539 0.05598 Eigenvalues --- 0.05789 0.05947 0.06005 0.06640 0.07079 Eigenvalues --- 0.07304 0.08444 0.08592 0.09733 0.12688 Eigenvalues --- 0.15013 0.15423 0.15770 0.15877 0.15938 Eigenvalues --- 0.15997 0.15998 0.16003 0.16007 0.16010 Eigenvalues --- 0.16017 0.16056 0.16121 0.16867 0.18437 Eigenvalues --- 0.18956 0.19498 0.20705 0.22005 0.22032 Eigenvalues --- 0.22428 0.22881 0.23001 0.23355 0.23771 Eigenvalues --- 0.24093 0.24385 0.24703 0.24918 0.24986 Eigenvalues --- 0.25071 0.25286 0.25615 0.25857 0.26768 Eigenvalues --- 0.27406 0.27654 0.29238 0.29417 0.30794 Eigenvalues --- 0.32243 0.33419 0.34378 0.34446 0.34547 Eigenvalues --- 0.34592 0.34670 0.34769 0.34873 0.35329 Eigenvalues --- 0.35414 0.35450 0.35479 0.35491 0.35493 Eigenvalues --- 0.35676 0.35868 0.35958 0.36414 0.36700 Eigenvalues --- 0.39311 0.40060 0.40802 0.41689 0.42308 Eigenvalues --- 0.43041 0.43740 0.45370 0.45651 0.46503 Eigenvalues --- 0.46640 0.46800 0.46913 0.47447 0.47545 Eigenvalues --- 0.47953 0.48058 0.49545 0.51186 0.52144 Eigenvalues --- 0.52801 0.54013 0.54539 0.56496 0.59232 Eigenvalues --- 0.62925 0.67933 1.25955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.04233080D-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= 2.21890152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.690882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977462 6.695196 2 9 0 -2.003126 10.812775 2.790488 3 9 0 2.382330 9.359609 -0.049475 4 8 0 1.084527 8.430856 4.470818 5 7 0 1.112616 11.208235 5.094550 6 7 0 2.114121 10.936104 5.958488 7 7 0 2.699044 12.629215 4.575606 8 7 0 -0.487527 7.380563 6.491538 9 7 0 3.764024 4.202902 11.977355 10 6 0 3.038411 11.812931 5.606702 11 6 0 1.479366 12.215159 4.279695 12 6 0 -0.110887 10.438691 5.110345 13 6 0 -0.054232 9.196521 4.177880 14 6 0 -1.351267 8.341298 4.376554 15 6 0 -1.364432 7.115306 3.453924 16 6 0 -1.472843 7.893723 5.807508 17 6 0 -2.182969 7.278223 8.052156 18 6 0 -0.862869 7.032151 7.771471 19 6 0 2.980636 4.685578 11.266069 20 6 0 0.124825 6.437177 8.682567 21 6 0 -0.109520 6.367888 10.064135 22 6 0 0.820627 5.792444 10.914126 23 6 0 2.016764 5.277911 10.392551 24 6 0 2.266465 5.349271 9.015132 25 6 0 1.326689 5.924093 8.173676 26 6 0 0.066392 9.648061 2.726278 27 6 0 1.183167 9.291827 1.968383 28 6 0 1.294973 9.718856 0.653790 29 6 0 0.327560 10.500702 0.041343 30 6 0 -0.791200 10.863459 0.784797 31 6 0 -0.900688 10.436257 2.098350 32 1 0 3.989774 11.868477 6.118727 33 1 0 0.834754 12.611508 3.507614 34 1 0 0.911038 7.992846 5.326939 35 1 0 -2.211546 8.973730 4.140464 36 1 0 -2.733155 7.070295 8.958601 37 1 0 -1.019396 6.782786 10.485356 38 1 0 0.631879 5.746150 11.981244 39 1 0 3.191859 4.952033 8.611904 40 1 0 1.515557 5.972985 7.107182 41 1 0 1.958832 8.682241 2.414583 42 1 0 0.449144 10.815763 -0.988881 43 1 0 -1.580379 11.473011 0.358545 44 1 0 -0.939872 11.090010 4.828554 45 1 0 -0.258181 10.114529 6.141988 46 1 0 -0.481615 6.497545 3.633677 47 1 0 -2.257028 6.511275 3.636148 48 1 0 -1.367284 7.422576 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642178 4.246251 4.793737 0.000000 5 N 5.442851 3.895246 5.611647 2.846694 0.000000 6 N 5.923759 5.196456 6.217145 3.090225 1.350354 7 N 7.629527 5.347570 5.672919 4.499318 2.192085 8 N 2.556217 5.270189 7.411987 2.767270 4.377569 9 N 9.350106 12.702321 13.158470 9.022383 10.172397 10 C 7.206471 5.860757 6.200127 4.067718 2.082461 11 C 6.598683 4.038833 5.264145 3.809642 1.346250 12 C 4.088246 3.016993 5.831320 2.422687 1.445479 13 C 4.036573 2.887096 4.882004 1.403149 2.499762 14 C 2.848106 3.008110 5.879323 2.439262 3.847801 15 C 3.716191 3.810428 5.599011 2.960092 5.057618 16 C 1.738015 4.231368 7.163479 2.935199 4.263672 17 C 1.715054 6.341180 9.529457 4.983079 5.920584 18 C 2.543572 6.356375 8.781547 4.079588 5.339301 19 C 8.190032 11.585159 12.257490 7.987351 9.171815 20 C 3.983391 7.641377 9.480796 4.757585 6.050835 21 C 4.700281 8.732051 10.837196 6.080032 7.044101 22 C 6.074745 9.958454 11.634609 6.967574 7.955094 23 C 6.765589 10.226711 11.217389 6.773261 8.003440 24 C 6.297204 9.318019 9.912786 5.616399 7.143514 25 C 4.981809 7.997850 8.974261 4.478132 6.119559 26 C 5.266008 2.375623 3.626511 2.358306 3.022820 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594472 4.079165 1.343870 4.033972 4.687414 29 C 7.840893 3.617636 2.352110 4.947475 5.162540 30 C 6.927192 2.343956 3.609552 4.798194 4.724125 31 C 5.606862 1.355061 4.068234 3.686640 3.691417 32 H 7.989824 6.935887 6.850183 4.793047 3.124563 33 H 6.787566 3.435589 5.061889 4.297441 2.136527 34 H 4.110214 4.783089 5.739213 0.977187 3.230072 35 H 2.843673 2.290843 6.229621 3.356775 4.117445 36 H 2.449403 7.251532 10.609174 6.046984 6.844224 37 H 4.424573 8.741827 11.366372 6.581588 7.293208 38 H 6.771749 10.820534 12.683035 7.988682 8.802957 39 H 7.122531 9.758332 9.752002 5.804451 7.472288 40 H 4.925499 7.378249 7.964814 3.630060 5.623246 41 H 6.562143 4.514155 2.590320 2.248489 3.778750 42 H 8.874427 4.505248 2.596166 5.991644 6.132076 43 H 7.368067 2.555185 4.509547 5.767774 5.454546 44 H 4.155997 2.315401 6.150324 3.361141 2.073027 45 H 3.492627 3.842517 6.773213 2.725881 2.042647 46 H 4.210565 4.652652 5.473500 2.625128 5.183273 47 H 3.465301 4.391186 6.574227 3.943026 5.961785 48 H 4.611164 3.470751 4.882383 3.360704 5.264327 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432214 0.000000 9 N 9.180683 11.266003 7.633308 0.000000 10 C 1.321701 1.358178 5.732457 9.951094 0.000000 11 C 2.203915 1.321597 5.668707 11.343275 2.086470 12 C 2.432576 3.602784 3.376640 10.052652 3.471741 13 C 3.301282 4.418382 2.972955 10.017341 4.295530 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742096 6.940692 3.172763 10.364942 6.788753 16 C 4.705867 6.430171 1.304637 8.894602 5.979292 17 C 6.019013 8.034523 2.306626 7.760896 7.335301 18 C 5.233567 7.363960 1.378587 6.863107 6.539272 19 C 8.245625 10.389560 6.487468 1.163013 9.101150 20 C 5.623011 7.863528 2.462836 5.393642 6.844609 21 C 6.532191 8.787275 3.732539 4.832382 7.708870 22 C 7.258699 9.510348 4.877773 3.510083 8.326679 23 C 7.189266 9.399151 5.090238 2.592327 8.164227 24 C 6.370164 8.537804 4.251958 3.511639 7.347939 25 C 5.536006 7.732278 2.870936 4.834363 6.648140 26 C 4.037255 4.386132 4.430074 11.353619 4.670804 27 C 4.414891 4.498184 5.186818 11.521176 4.799507 28 C 5.503863 5.081559 6.536377 12.835306 5.652970 29 C 6.196288 5.542026 7.211425 13.926232 6.328024 30 C 5.934075 5.447011 6.692510 13.798059 6.230425 31 C 4.923371 4.889165 5.367315 12.578115 5.451630 32 H 2.100731 2.150797 6.350321 9.650675 1.081825 33 H 3.232730 2.148604 6.165632 12.289092 3.146427 34 H 3.241764 5.025673 1.920199 8.168919 4.381442 35 H 5.086012 6.137248 3.322344 10.949205 6.145972 36 H 6.887761 8.923061 3.350449 7.716745 8.187723 37 H 6.896486 9.106738 4.073181 5.635864 8.097496 38 H 8.087414 10.319556 5.836202 3.491698 9.123158 39 H 6.634097 8.687559 4.891992 3.494972 7.491776 40 H 5.129360 7.219066 2.524409 5.648661 6.218963 41 H 4.202770 4.560323 4.929564 10.713066 4.599602 42 H 7.145108 6.270102 8.284601 14.927881 7.155443 43 H 6.730301 6.118322 7.453594 14.711012 6.999423 44 H 3.259955 3.959147 4.090248 10.984728 4.117629 45 H 2.517235 4.185974 2.765746 9.229137 3.746815 46 H 5.642995 6.971456 2.991175 9.638869 6.673586 47 H 6.639225 7.929339 3.469877 10.543119 7.748053 48 H 6.090168 6.953726 4.180073 11.327872 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387398 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897253 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969482 2.522980 1.504239 2.481339 17 C 7.212316 4.789189 4.818859 3.915598 4.673359 18 C 6.673990 4.387663 4.272270 3.671221 4.347378 19 C 10.380646 8.974896 8.933166 8.921608 9.263520 20 C 7.389529 5.369213 5.285665 4.934195 5.478727 21 C 8.377045 6.411823 6.530867 6.146940 6.769663 22 C 9.257477 7.492610 7.598035 7.345314 7.885370 23 C 9.261815 7.685197 7.633261 7.544548 7.934296 24 C 8.377607 6.841152 6.601968 6.599744 6.872359 25 C 7.400264 5.642005 5.346225 5.237602 5.562121 26 C 3.316563 2.517995 1.524987 2.537872 2.998596 27 C 3.738418 3.586335 2.534190 3.623003 3.665288 28 C 4.405986 4.728159 3.809514 4.770662 4.657430 29 C 4.714833 5.088307 4.354032 5.125968 5.096024 30 C 4.381424 4.399275 3.851600 4.424443 4.636970 31 C 3.686111 3.113825 2.564738 3.127633 3.616816 32 H 3.131193 4.458311 5.221131 6.633467 7.639459 33 H 1.081077 2.860790 3.591892 4.875289 5.920097 34 H 4.387214 2.659587 1.923777 2.478442 3.075065 35 H 4.914172 2.738530 2.169111 1.093521 2.154687 36 H 8.130629 5.747300 5.878160 4.951789 5.672468 37 H 8.617698 6.563671 6.822164 6.313206 7.047741 38 H 10.093571 8.353496 8.559691 8.276411 8.864256 39 H 8.628653 7.298798 6.943583 7.075684 7.214173 40 H 6.852790 5.155115 4.629929 4.613450 4.790149 41 H 4.023685 3.825701 2.725092 3.862943 3.818324 42 H 5.547753 6.136479 5.437899 6.176758 6.059782 43 H 5.028741 5.080239 4.700941 5.099462 5.349542 44 H 2.723953 1.091256 2.189300 2.815843 4.227072 45 H 3.301492 1.091358 2.177625 2.730557 4.176699 46 H 6.078971 4.224999 2.786267 2.169697 1.092385 47 H 6.849021 4.712088 3.515158 2.172001 1.093063 48 H 5.880952 4.241781 2.830724 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469568 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453007 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297916 6.766873 27 C 4.873189 7.238630 6.555016 10.530688 7.372204 28 C 6.128027 8.531622 7.907974 11.865741 8.752138 29 C 6.579244 8.992233 8.555867 12.917002 9.551131 30 C 5.874657 8.222253 7.968543 12.737740 9.099772 31 C 4.533177 6.860411 6.616168 11.497046 7.771502 32 H 6.762818 7.931666 7.047677 8.894241 7.142138 33 H 5.733412 7.629118 7.224378 11.296849 8.087429 34 H 2.433857 4.184540 3.169451 7.105950 3.781333 35 H 2.119229 4.263437 4.332767 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742229 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648684 2.674499 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034317 2.687010 4.593496 2.152080 41 H 4.889795 7.134985 6.275432 9.765561 6.905904 42 H 7.643510 10.058954 9.632282 13.934540 10.621398 43 H 6.520281 8.783565 8.671075 13.632541 9.877079 44 H 3.385064 5.144572 5.013274 9.890841 6.134807 45 H 2.553284 3.924052 3.538632 8.137545 4.485995 46 H 2.767198 4.798648 4.189570 8.574603 5.085539 47 H 2.690895 4.482725 4.394984 9.433026 5.580775 48 H 3.436289 5.707281 5.403940 10.242492 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081603 9.037362 7.929035 6.717919 27 C 8.704118 9.612671 9.368726 8.147022 7.061721 28 C 10.087427 10.996191 10.727835 9.484150 8.423177 29 C 10.850233 11.858677 11.716590 10.527368 9.385012 30 C 10.333488 11.441875 11.462634 10.367932 9.136648 31 C 8.979494 10.111668 10.193814 9.151511 7.888626 32 H 7.913718 8.364061 8.099007 7.338870 6.830120 33 H 9.102880 10.067584 10.128236 9.226193 8.169189 34 H 5.111072 6.005548 5.852686 4.735867 3.543504 35 H 6.804323 8.074476 8.403945 7.546633 6.171401 36 H 2.932412 4.252805 5.275471 5.287846 4.290947 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255299 9.049236 8.674145 7.400714 6.416708 42 H 11.927483 12.924910 12.753911 11.544066 10.423578 43 H 11.064546 12.225137 12.328828 11.279845 10.015878 44 H 7.099242 8.258193 8.572063 7.795134 6.558494 45 H 5.426109 6.528212 6.829022 6.110358 4.919281 46 H 6.442520 7.429532 7.308337 6.150653 4.920407 47 H 6.778744 7.934585 8.089219 7.123602 5.811796 48 H 7.832749 8.935561 8.935738 7.822563 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641975 5.633962 6.461297 7.226148 7.233158 33 H 3.159570 3.675718 4.089443 4.089961 3.621206 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302341 8.314802 9.602633 10.032605 9.217937 37 H 8.342184 9.147973 10.518389 11.167570 10.526387 38 H 10.059776 10.636407 12.022200 12.855335 12.392435 39 H 8.152412 8.185660 9.468493 10.604077 10.586469 40 H 5.899033 6.126374 7.465017 8.475709 8.319281 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929832 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654137 4.734219 5.439200 5.222372 47 H 4.008188 4.727351 5.639126 5.959719 5.405587 48 H 2.666690 3.192148 3.927892 4.235056 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490863 0.000000 33 H 3.119215 4.162229 0.000000 34 H 4.435809 5.012590 4.964655 0.000000 35 H 2.833296 7.123865 4.786844 3.481435 0.000000 36 H 7.858160 8.734141 8.552677 5.226874 5.206687 37 H 9.148979 8.368004 9.279050 5.639157 6.817559 38 H 11.046152 9.117426 10.907645 7.028894 8.943164 39 H 9.447330 7.395255 9.501435 5.023911 8.084838 40 H 7.130739 6.469592 7.582241 2.759447 5.630025 41 H 3.369485 5.291267 4.230533 3.170955 4.522796 42 H 3.390732 8.010141 4.857145 6.933382 6.064860 43 H 2.136296 8.022636 4.128641 6.557716 4.576865 44 H 2.807658 5.154800 2.684983 3.642346 2.563058 45 H 4.106986 4.595867 3.790691 2.555957 3.020456 46 H 4.248094 7.417257 6.255339 2.653779 3.062839 47 H 4.428315 8.595658 6.840211 3.884645 2.513978 48 H 3.064998 7.890094 5.743611 3.748584 2.475807 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301827 4.959450 4.305411 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809946 10.094674 7.337683 5.436639 42 H 11.095402 12.250699 13.926899 11.579330 9.493997 43 H 9.730044 11.174311 13.144511 11.550556 9.240087 44 H 6.035832 7.110409 9.065772 8.310216 6.115982 45 H 4.829717 5.526736 7.346554 6.682411 4.607617 46 H 5.809672 6.878668 8.454960 6.376971 4.040928 47 H 5.372867 6.965422 8.864075 7.541866 5.154632 48 H 6.703383 8.112800 9.924999 8.087718 5.702605 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987247 4.531878 0.000000 45 H 4.567290 7.200092 6.086205 1.772393 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896814 6.873345 5.984928 4.911370 4.822661 48 H 3.556669 5.131633 4.543201 4.416432 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497251846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000027 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3148 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3052 2483. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000066 0.000000021 2 9 0.000000160 0.000000721 0.000000337 3 9 0.000000067 0.000000836 0.000000171 4 8 0.000000010 0.000000203 -0.000000340 5 7 0.000000186 0.000000132 0.000000432 6 7 0.000000307 -0.000000305 0.000000654 7 7 0.000000053 0.000000066 0.000000641 8 7 -0.000000131 0.000000019 -0.000000217 9 7 -0.000000457 -0.000001448 -0.000000770 10 6 0.000000277 -0.000000473 0.000000526 11 6 0.000000470 0.000000111 0.000000690 12 6 0.000000359 0.000000023 0.000000283 13 6 0.000000208 0.000000398 0.000000213 14 6 0.000000040 0.000000120 -0.000000009 15 6 -0.000000181 0.000000509 -0.000000222 16 6 -0.000000194 0.000000007 -0.000000248 17 6 -0.000000068 -0.000000131 -0.000000412 18 6 -0.000000194 -0.000000534 0.000000040 19 6 -0.000000293 -0.000001337 -0.000000603 20 6 -0.000000218 -0.000000477 -0.000000434 21 6 -0.000000244 -0.000000783 -0.000000522 22 6 -0.000000254 -0.000000984 -0.000000523 23 6 -0.000000383 -0.000001002 -0.000000513 24 6 -0.000000430 -0.000000763 -0.000000692 25 6 -0.000000205 -0.000000578 -0.000000393 26 6 0.000000277 0.000000467 0.000000166 27 6 0.000000145 0.000000507 0.000000122 28 6 0.000000098 0.000000777 0.000000166 29 6 0.000000288 0.000000967 0.000000364 30 6 0.000000216 0.000000935 0.000000462 31 6 0.000000085 0.000000786 0.000000143 32 1 0.000000322 -0.000000428 0.000000637 33 1 0.000000434 0.000000286 0.000000814 34 1 -0.000000165 -0.000000092 0.000000176 35 1 0.000000101 0.000000520 0.000000077 36 1 -0.000000128 -0.000000368 -0.000000265 37 1 -0.000000182 -0.000000764 -0.000000302 38 1 -0.000000290 -0.000001188 -0.000000468 39 1 -0.000000320 -0.000000838 -0.000000600 40 1 -0.000000233 -0.000000439 -0.000000434 41 1 0.000000002 0.000000418 0.000000080 42 1 0.000000261 0.000001130 0.000000426 43 1 0.000000292 0.000001081 0.000000511 44 1 0.000000228 0.000000189 0.000000461 45 1 0.000000091 0.000000007 0.000000344 46 1 -0.000000140 0.000000424 -0.000000366 47 1 -0.000000157 0.000000531 -0.000000403 48 1 -0.000000077 0.000000695 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000061 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= -1.36D-12 DEPred=-1.69D-11 R= 8.07D-02 Trust test= 8.07D-02 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00220 0.00270 0.00304 0.00388 0.00580 Eigenvalues --- 0.00811 0.00944 0.01284 0.01418 0.01620 Eigenvalues --- 0.01793 0.01886 0.02048 0.02059 0.02067 Eigenvalues --- 0.02129 0.02139 0.02171 0.02177 0.02181 Eigenvalues --- 0.02188 0.02202 0.02212 0.02213 0.02229 Eigenvalues --- 0.02235 0.02254 0.02261 0.02302 0.02416 Eigenvalues --- 0.02439 0.02489 0.03086 0.04548 0.04667 Eigenvalues --- 0.04839 0.05085 0.05449 0.05547 0.05595 Eigenvalues --- 0.05772 0.05932 0.05988 0.06642 0.07072 Eigenvalues --- 0.07381 0.08442 0.08598 0.09741 0.12654 Eigenvalues --- 0.14984 0.15425 0.15806 0.15912 0.15941 Eigenvalues --- 0.15998 0.15999 0.16003 0.16007 0.16010 Eigenvalues --- 0.16018 0.16059 0.16122 0.16858 0.18538 Eigenvalues --- 0.19012 0.19505 0.20628 0.21985 0.22028 Eigenvalues --- 0.22494 0.22870 0.22997 0.23345 0.23768 Eigenvalues --- 0.24074 0.24467 0.24703 0.24906 0.24984 Eigenvalues --- 0.25062 0.25218 0.25647 0.25860 0.26867 Eigenvalues --- 0.27402 0.27675 0.29222 0.29402 0.30756 Eigenvalues --- 0.32318 0.33466 0.34384 0.34444 0.34546 Eigenvalues --- 0.34583 0.34683 0.34778 0.34881 0.35330 Eigenvalues --- 0.35414 0.35450 0.35481 0.35491 0.35493 Eigenvalues --- 0.35677 0.35869 0.35963 0.36438 0.36830 Eigenvalues --- 0.39282 0.40134 0.40815 0.41700 0.42306 Eigenvalues --- 0.43046 0.43897 0.45359 0.45517 0.46536 Eigenvalues --- 0.46656 0.46787 0.47020 0.47447 0.47540 Eigenvalues --- 0.47960 0.48081 0.49434 0.51226 0.52222 Eigenvalues --- 0.52708 0.53972 0.54603 0.56521 0.59169 Eigenvalues --- 0.62716 0.68096 1.25922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.25426177D-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= 2.20482277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 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D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.066518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977464 6.695196 2 9 0 -2.003126 10.812770 2.790485 3 9 0 2.382343 9.359623 -0.049467 4 8 0 1.084528 8.430849 4.470816 5 7 0 1.112611 11.208235 5.094550 6 7 0 2.114132 10.936096 5.958467 7 7 0 2.699017 12.629240 4.575608 8 7 0 -0.487528 7.380556 6.491536 9 7 0 3.764019 4.202897 11.977357 10 6 0 3.038409 11.812938 5.606683 11 6 0 1.479339 12.215178 4.279709 12 6 0 -0.110887 10.438682 5.110349 13 6 0 -0.054230 9.196516 4.177880 14 6 0 -1.351265 8.341291 4.376551 15 6 0 -1.364428 7.115300 3.453920 16 6 0 -1.472843 7.893716 5.807505 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862868 7.032148 7.771470 19 6 0 2.980632 4.685574 11.266071 20 6 0 0.124825 6.437174 8.682566 21 6 0 -0.109507 6.367916 10.064138 22 6 0 0.820639 5.792472 10.914131 23 6 0 2.016761 5.277907 10.392553 24 6 0 2.266449 5.349238 9.015129 25 6 0 1.326675 5.924061 8.173673 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183174 9.291832 1.968386 28 6 0 1.294982 9.718865 0.653796 29 6 0 0.327570 10.500710 0.041347 30 6 0 -0.791194 10.863462 0.784799 31 6 0 -0.900684 10.436256 2.098350 32 1 0 3.989779 11.868483 6.118693 33 1 0 0.834710 12.611537 3.507646 34 1 0 0.911039 7.992840 5.326938 35 1 0 -2.211544 8.973723 4.140460 36 1 0 -2.733152 7.070302 8.958603 37 1 0 -1.019372 6.782839 10.485361 38 1 0 0.631902 5.746201 11.981251 39 1 0 3.191831 4.951976 8.611899 40 1 0 1.515533 5.972930 7.107176 41 1 0 1.958839 8.682247 2.414588 42 1 0 0.449156 10.815774 -0.988875 43 1 0 -1.580373 11.473013 0.358546 44 1 0 -0.939876 11.089997 4.828563 45 1 0 -0.258175 10.114517 6.141992 46 1 0 -0.481610 6.497541 3.633673 47 1 0 -2.257022 6.511266 3.636143 48 1 0 -1.367280 7.422571 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793736 0.000000 5 N 5.442844 3.895244 5.611640 2.846701 0.000000 6 N 5.923764 5.196454 6.217112 3.090219 1.350354 7 N 7.629519 5.347558 5.672918 4.499337 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377573 9 N 9.350106 12.702322 13.158471 9.022384 10.172402 10 C 7.206473 5.860749 6.200098 4.067723 2.082461 11 C 6.598669 4.038824 5.264160 3.809664 1.346250 12 C 4.088237 3.016999 5.831318 2.422687 1.445478 13 C 4.036571 2.887098 4.882003 1.403149 2.499763 14 C 2.848107 3.008111 5.879326 2.439262 3.847802 15 C 3.716197 3.810429 5.599018 2.960090 5.057619 16 C 1.738016 4.231369 7.163481 2.935199 4.263674 17 C 1.715054 6.341177 9.529458 4.983078 5.920577 18 C 2.543572 6.356375 8.781549 4.079588 5.339300 19 C 8.190032 11.585160 12.257491 7.987352 9.171820 20 C 3.983391 7.641376 9.480797 4.757585 6.050835 21 C 4.700281 8.732041 10.837188 6.080022 7.044081 22 C 6.074745 9.958446 11.634602 6.967566 7.955077 23 C 6.765588 10.226711 11.217390 6.773261 8.003444 24 C 6.297203 9.318028 9.912796 5.616409 7.143538 25 C 4.981808 7.997859 8.974272 4.478144 6.119585 26 C 5.266007 2.375624 3.626511 2.358306 3.022816 27 C 6.424585 3.625135 2.348262 2.648240 3.667490 28 C 7.594474 4.079165 1.343870 4.033971 4.687407 29 C 7.840894 3.617635 2.352110 4.947474 5.162532 30 C 6.927191 2.343956 3.609552 4.798194 4.724119 31 C 5.606860 1.355062 4.068234 3.686641 3.691412 32 H 7.989831 6.935878 6.850141 4.793047 3.124562 33 H 6.787544 3.435578 5.061933 4.297470 2.136527 34 H 4.110213 4.783091 5.739213 0.977188 3.230078 35 H 2.843673 2.290843 6.229623 3.356775 4.117443 36 H 2.449404 7.251529 10.609176 6.046983 6.844216 37 H 4.424573 8.741809 11.366357 6.581571 7.293170 38 H 6.771749 10.820521 12.683022 7.988670 8.802929 39 H 7.122529 9.758348 9.752020 5.804469 7.472328 40 H 4.925497 7.378267 7.964835 3.630086 5.623294 41 H 6.562144 4.514155 2.590321 2.248487 3.778746 42 H 8.874428 4.505248 2.596166 5.991643 6.132068 43 H 7.368066 2.555185 4.509546 5.767774 5.454539 44 H 4.155979 2.315409 6.150327 3.361141 2.073025 45 H 3.492621 3.842526 6.773210 2.725879 2.042648 46 H 4.210572 4.652653 5.473505 2.625124 5.183275 47 H 3.465310 4.391188 6.574235 3.943024 5.961786 48 H 4.611168 3.470751 4.882392 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437867 6.432226 0.000000 9 N 9.180694 11.266027 7.633308 0.000000 10 C 1.321701 1.358179 5.732470 9.951117 0.000000 11 C 2.203915 1.321597 5.668714 11.343288 2.086470 12 C 2.432577 3.602783 3.376636 10.052647 3.471741 13 C 3.301276 4.418387 2.972955 10.017340 4.295527 14 C 4.609170 5.901772 2.478350 10.053094 5.730166 15 C 5.742092 6.940699 3.172763 10.364942 6.788753 16 C 4.705874 6.430176 1.304637 8.894602 5.979299 17 C 6.019020 8.034519 2.306626 7.760895 7.335306 18 C 5.233576 7.363966 1.378587 6.863107 6.539283 19 C 8.245636 10.389582 6.487468 1.163013 9.101172 20 C 5.623020 7.863539 2.462836 5.393642 6.844623 21 C 6.532180 8.787260 3.732536 4.832382 7.708862 22 C 7.258691 9.510340 4.877771 3.510083 8.326675 23 C 7.189277 9.399170 5.090238 2.592327 8.164248 24 C 6.370194 8.537850 4.251960 3.511639 7.347983 25 C 5.536038 7.732322 2.870939 4.834363 6.648183 26 C 4.037239 4.386131 4.430075 11.353619 4.670790 27 C 4.414865 4.498186 5.186820 11.521177 4.799487 28 C 5.503835 5.081556 6.536378 12.835306 5.652943 29 C 6.196263 5.542014 7.211427 13.926233 6.327997 30 C 5.934057 5.446998 6.692511 13.798060 6.230404 31 C 4.923359 4.889155 5.367316 12.578116 5.451615 32 H 2.100731 2.150797 6.350337 9.650706 1.081825 33 H 3.232730 2.148603 6.165636 12.289104 3.146427 34 H 3.241762 5.025691 1.920200 8.168919 4.381451 35 H 5.086013 6.137244 3.322344 10.949205 6.145971 36 H 6.887767 8.923053 3.350449 7.716742 8.187727 37 H 6.896460 9.106700 4.073176 5.635865 8.097468 38 H 8.087394 10.319532 5.836199 3.491699 9.123141 39 H 6.634142 8.687628 4.891996 3.494971 7.491840 40 H 5.129413 7.219136 2.524415 5.648661 6.219030 41 H 4.202741 4.560332 4.929565 10.713067 4.599584 42 H 7.145081 6.270088 8.284603 14.927881 7.155414 43 H 6.730286 6.118305 7.453595 14.711012 6.999402 44 H 3.259959 3.959141 4.090239 10.984718 4.117629 45 H 2.517243 4.185973 2.765742 9.229127 3.746820 46 H 5.642988 6.971467 2.991175 9.638870 6.673585 47 H 6.639224 7.929345 3.469876 10.543119 7.748054 48 H 6.090160 6.953732 4.180073 11.327873 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387406 1.554248 0.000000 14 C 4.798823 2.544808 1.566263 0.000000 15 C 5.897262 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212304 4.789178 4.818856 3.915598 4.673364 18 C 6.673989 4.387655 4.272268 3.671221 4.347380 19 C 10.380658 8.974890 8.933165 8.921608 9.263521 20 C 7.389532 5.369205 5.285662 4.934194 5.478729 21 C 8.377024 6.411799 6.530855 6.146936 6.769667 22 C 9.257461 7.492589 7.598025 7.345311 7.885374 23 C 9.261825 7.685191 7.633260 7.544548 7.934297 24 C 8.377642 6.841160 6.601975 6.599746 6.872357 25 C 7.400298 5.642015 5.346234 5.237604 5.562117 26 C 3.316571 2.517995 1.524988 2.537874 2.998599 27 C 3.738433 3.586334 2.534189 3.623005 3.665294 28 C 4.405998 4.728158 3.809514 4.770665 4.657436 29 C 4.714837 5.088308 4.354032 5.125970 5.096029 30 C 4.381422 4.399278 3.851601 4.424445 4.636974 31 C 3.686109 3.113828 2.564739 3.127635 3.616819 32 H 3.131193 4.458312 5.221127 6.633468 7.639457 33 H 1.081077 2.860788 3.591907 4.875293 5.920111 34 H 4.387231 2.659584 1.923776 2.478442 3.075064 35 H 4.914167 2.738531 2.169111 1.093521 2.154688 36 H 8.130613 5.747288 5.878156 4.951790 5.672474 37 H 8.617655 6.563633 6.822144 6.313199 7.047748 38 H 10.093541 8.353467 8.559676 8.276407 8.864262 39 H 8.628708 7.298818 6.943599 7.075688 7.214168 40 H 6.852849 5.155143 4.629950 4.613456 4.790142 41 H 4.023705 3.825698 2.725091 3.862945 3.818329 42 H 5.547755 6.136480 5.437900 6.176761 6.059788 43 H 5.028734 5.080242 4.700942 5.099464 5.349545 44 H 2.723945 1.091256 2.189299 2.815838 4.227069 45 H 3.301489 1.091359 2.177626 2.730560 4.176701 46 H 6.078985 4.224997 2.786266 2.169696 1.092385 47 H 6.849028 4.712088 3.515158 2.172001 1.093063 48 H 5.880962 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544865 4.944250 3.764505 2.453008 2.425027 25 C 4.161201 3.763790 2.486710 3.719187 1.402391 26 C 3.865350 6.248256 5.758513 10.297917 6.766872 27 C 4.873190 7.238630 6.555017 10.530689 7.372204 28 C 6.128029 8.531623 7.907975 11.865742 8.752138 29 C 6.579246 8.992233 8.555867 12.917003 9.551131 30 C 5.874659 8.222252 7.968543 12.737741 9.099772 31 C 4.533178 6.860409 6.616167 11.497046 7.771501 32 H 6.762828 7.931678 7.047694 8.894271 7.142158 33 H 5.733409 7.629098 7.224372 11.296859 8.087428 34 H 2.433858 4.184538 3.169450 7.105950 3.781332 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607470 2.940251 37 H 4.829287 2.742233 2.729807 4.583455 2.163039 38 H 6.867089 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782718 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765562 6.905904 42 H 7.643512 10.058954 9.632283 13.934541 10.621398 43 H 6.520282 8.783563 8.671074 13.632541 9.877078 44 H 3.385054 5.144552 5.013260 9.890831 6.134793 45 H 2.553283 3.924040 3.538623 8.137535 4.485984 46 H 2.767200 4.798655 4.189574 8.574604 5.085541 47 H 2.690895 4.482732 4.394987 9.433026 5.580777 48 H 3.436289 5.707286 5.403942 10.242493 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081594 9.037362 7.929044 6.717929 27 C 8.704109 9.612663 9.368727 8.147031 7.061732 28 C 10.087418 10.996183 10.727836 9.484160 8.423188 29 C 10.850224 11.858669 11.716590 10.527378 9.385022 30 C 10.333478 11.441867 11.462634 10.367940 9.136657 31 C 8.979484 10.111660 10.193814 9.151520 7.888636 32 H 7.913718 8.364065 8.099035 7.338921 6.830169 33 H 9.102853 10.067564 10.128243 9.226225 8.169220 34 H 5.111063 6.005540 5.852686 4.735876 3.543515 35 H 6.804318 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674146 7.400724 6.416719 42 H 11.927475 12.924903 12.753911 11.544075 10.423588 43 H 11.064537 12.225128 12.328827 11.279853 10.015887 44 H 7.099212 8.258167 8.572052 7.795138 6.558499 45 H 5.426081 6.528186 6.829011 6.110362 4.919288 46 H 6.442526 7.429538 7.308339 6.150650 4.920404 47 H 6.778753 7.934593 8.089219 7.123594 5.811787 48 H 7.832752 8.935565 8.935739 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641957 5.633934 6.461261 7.226113 7.233132 33 H 3.159594 3.675757 4.089482 4.089989 3.621219 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302339 8.314802 9.602634 10.032605 9.217936 37 H 8.342165 9.147956 10.518372 11.167553 10.526369 38 H 10.059762 10.636394 12.022188 12.855321 12.392422 39 H 8.152428 8.185678 9.468510 10.604094 10.586485 40 H 5.899054 6.126396 7.465038 8.475729 8.319300 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871218 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929836 4.987095 4.052833 45 H 3.462661 4.491468 5.717442 6.140856 5.435490 46 H 3.324071 3.654141 4.734224 5.439204 5.222374 47 H 4.008191 4.727357 5.639133 5.959726 5.405592 48 H 2.666694 3.192154 3.927900 4.235063 3.846771 31 32 33 34 35 31 C 0.000000 32 H 6.490844 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012597 4.964676 0.000000 35 H 2.833296 7.123864 4.786837 3.481434 0.000000 36 H 7.858158 8.734153 8.552652 5.226872 5.206687 37 H 9.148961 8.367984 9.279000 5.639141 6.817552 38 H 11.046138 9.117415 10.907610 7.028883 8.943159 39 H 9.447345 7.395327 9.501489 5.023927 8.084843 40 H 7.130759 6.469663 7.582297 2.759474 5.630032 41 H 3.369485 5.291239 4.230575 3.170954 4.522797 42 H 3.390732 8.010102 4.857172 6.933382 6.064862 43 H 2.136296 8.022610 4.128643 6.557717 4.576866 44 H 2.807664 5.154801 2.684970 3.642342 2.563053 45 H 4.106991 4.595873 3.790684 2.555952 3.020462 46 H 4.248095 7.417254 6.255360 2.653777 3.062839 47 H 4.428318 8.595658 6.840221 3.884644 2.513980 48 H 3.065001 7.890086 5.743630 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809930 10.094661 7.337701 5.436663 42 H 11.095403 12.250683 13.926886 11.579347 9.494016 43 H 9.730043 11.174293 13.144497 11.550571 9.240105 44 H 6.035811 7.110365 9.065737 8.310232 6.116003 45 H 4.829705 5.526694 7.346521 6.682426 4.607642 46 H 5.809680 6.878678 8.454968 6.376965 4.040918 47 H 5.372876 6.965437 8.864087 7.541853 5.154614 48 H 6.703388 8.112804 9.925003 8.087716 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987253 4.531886 0.000000 45 H 4.567285 7.200093 6.086211 1.772392 0.000000 46 H 3.494982 6.393857 6.057149 4.767434 4.407278 47 H 4.896819 6.873353 5.984933 4.911366 4.822663 48 H 3.556675 5.131640 4.543205 4.416432 4.737037 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495509240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000022 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2640 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1331 708. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 0.000000050 -0.000000061 2 9 0.000000297 0.000000653 0.000000424 3 9 0.000000143 0.000000786 0.000000143 4 8 0.000000048 0.000000058 0.000000041 5 7 0.000000157 -0.000000143 0.000000635 6 7 0.000000177 -0.000000100 0.000000359 7 7 0.000000631 -0.000000062 0.000000846 8 7 -0.000000069 -0.000000185 -0.000000328 9 7 -0.000000468 -0.000001458 -0.000000774 10 6 0.000000270 -0.000000249 0.000000597 11 6 0.000000282 0.000000033 0.000000633 12 6 0.000000190 0.000000153 0.000000289 13 6 0.000000070 0.000000275 0.000000070 14 6 -0.000000042 0.000000279 -0.000000074 15 6 -0.000000085 0.000000575 -0.000000252 16 6 -0.000000065 0.000000157 -0.000000034 17 6 -0.000000239 -0.000000254 -0.000000228 18 6 -0.000000128 -0.000000176 -0.000000321 19 6 -0.000000346 -0.000001262 -0.000000653 20 6 -0.000000204 -0.000000577 -0.000000382 21 6 -0.000000235 -0.000000775 -0.000000320 22 6 -0.000000301 -0.000001037 -0.000000481 23 6 -0.000000316 -0.000001047 -0.000000555 24 6 -0.000000274 -0.000000799 -0.000000526 25 6 -0.000000252 -0.000000570 -0.000000505 26 6 0.000000038 0.000000550 0.000000167 27 6 0.000000082 0.000000548 0.000000164 28 6 0.000000125 0.000000782 0.000000216 29 6 0.000000220 0.000000972 0.000000343 30 6 0.000000236 0.000000927 0.000000447 31 6 0.000000168 0.000000677 0.000000372 32 1 0.000000253 -0.000000437 0.000000602 33 1 0.000000324 0.000000349 0.000000658 34 1 -0.000000010 -0.000000075 -0.000000066 35 1 0.000000042 0.000000463 0.000000046 36 1 -0.000000181 -0.000000369 -0.000000281 37 1 -0.000000196 -0.000000795 -0.000000320 38 1 -0.000000307 -0.000001196 -0.000000500 39 1 -0.000000335 -0.000000805 -0.000000628 40 1 -0.000000226 -0.000000381 -0.000000458 41 1 0.000000029 0.000000397 0.000000036 42 1 0.000000251 0.000001143 0.000000398 43 1 0.000000298 0.000001083 0.000000506 44 1 0.000000205 0.000000257 0.000000461 45 1 0.000000142 -0.000000084 0.000000249 46 1 -0.000000167 0.000000400 -0.000000365 47 1 -0.000000157 0.000000568 -0.000000375 48 1 -0.000000073 0.000000701 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001458 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000044 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= -2.36D-11 DEPred=-1.07D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00221 0.00256 0.00315 0.00385 0.00612 Eigenvalues --- 0.00803 0.00940 0.01268 0.01437 0.01621 Eigenvalues --- 0.01793 0.01884 0.02047 0.02060 0.02068 Eigenvalues --- 0.02129 0.02139 0.02170 0.02175 0.02182 Eigenvalues --- 0.02189 0.02202 0.02212 0.02213 0.02229 Eigenvalues --- 0.02235 0.02255 0.02261 0.02299 0.02415 Eigenvalues --- 0.02439 0.02488 0.03080 0.04543 0.04660 Eigenvalues --- 0.04862 0.05095 0.05451 0.05541 0.05594 Eigenvalues --- 0.05789 0.05957 0.06004 0.06648 0.07100 Eigenvalues --- 0.07306 0.08448 0.08598 0.09745 0.12659 Eigenvalues --- 0.15015 0.15431 0.15782 0.15892 0.15938 Eigenvalues --- 0.15997 0.15999 0.16003 0.16007 0.16010 Eigenvalues --- 0.16018 0.16062 0.16126 0.16887 0.18468 Eigenvalues --- 0.18967 0.19465 0.20658 0.22006 0.22032 Eigenvalues --- 0.22415 0.22893 0.22943 0.23354 0.23760 Eigenvalues --- 0.24104 0.24409 0.24713 0.24898 0.24983 Eigenvalues --- 0.25071 0.25205 0.25646 0.25859 0.26811 Eigenvalues --- 0.27394 0.27688 0.29258 0.29421 0.30796 Eigenvalues --- 0.32307 0.33498 0.34416 0.34447 0.34545 Eigenvalues --- 0.34600 0.34677 0.34778 0.34911 0.35330 Eigenvalues --- 0.35414 0.35450 0.35480 0.35492 0.35496 Eigenvalues --- 0.35678 0.35884 0.35962 0.36439 0.36833 Eigenvalues --- 0.39269 0.40134 0.40816 0.41699 0.42309 Eigenvalues --- 0.43059 0.43766 0.45371 0.45618 0.46499 Eigenvalues --- 0.46634 0.46797 0.46932 0.47481 0.47539 Eigenvalues --- 0.47969 0.48110 0.49647 0.51183 0.52114 Eigenvalues --- 0.52717 0.53979 0.54460 0.56408 0.59202 Eigenvalues --- 0.62862 0.68047 1.25919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.87184470D-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= 2.21163868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56631 -0.00000 0.00000 -0.00002 -0.00002 -1.56633 D15 2.57045 -0.00000 0.00000 -0.00002 -0.00002 2.57043 D16 0.53115 -0.00000 0.00000 -0.00002 -0.00002 0.53112 D17 1.54007 -0.00000 0.00000 -0.00002 -0.00002 1.54005 D18 -0.60635 -0.00000 0.00000 -0.00002 -0.00002 -0.60638 D19 -2.64565 -0.00000 0.00000 -0.00003 -0.00003 -2.64568 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 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0.00000 0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.021029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977464 6.695197 2 9 0 -2.003127 10.812774 2.790486 3 9 0 2.382331 9.359610 -0.049474 4 8 0 1.084527 8.430857 4.470818 5 7 0 1.112615 11.208235 5.094551 6 7 0 2.114118 10.936105 5.958492 7 7 0 2.699045 12.629213 4.575608 8 7 0 -0.487527 7.380563 6.491538 9 7 0 3.764025 4.202901 11.977353 10 6 0 3.038410 11.812930 5.606706 11 6 0 1.479368 12.215157 4.279695 12 6 0 -0.110889 10.438691 5.110345 13 6 0 -0.054232 9.196522 4.177880 14 6 0 -1.351268 8.341298 4.376554 15 6 0 -1.364432 7.115305 3.453924 16 6 0 -1.472843 7.893723 5.807508 17 6 0 -2.182968 7.278225 8.052157 18 6 0 -0.862869 7.032151 7.771471 19 6 0 2.980637 4.685578 11.266068 20 6 0 0.124825 6.437177 8.682567 21 6 0 -0.109519 6.367890 10.064135 22 6 0 0.820629 5.792447 10.914126 23 6 0 2.016765 5.277911 10.392550 24 6 0 2.266464 5.349269 9.015131 25 6 0 1.326689 5.924092 8.173675 26 6 0 0.066391 9.648061 2.726278 27 6 0 1.183167 9.291828 1.968383 28 6 0 1.294973 9.718857 0.653791 29 6 0 0.327561 10.500702 0.041343 30 6 0 -0.791200 10.863459 0.784796 31 6 0 -0.900688 10.436257 2.098349 32 1 0 3.989771 11.868477 6.118733 33 1 0 0.834758 12.611505 3.507612 34 1 0 0.911037 7.992846 5.326939 35 1 0 -2.211546 8.973729 4.140463 36 1 0 -2.733154 7.070297 8.958602 37 1 0 -1.019394 6.782790 10.485357 38 1 0 0.631882 5.746154 11.981244 39 1 0 3.191857 4.952030 8.611903 40 1 0 1.515556 5.972982 7.107181 41 1 0 1.958832 8.682242 2.414584 42 1 0 0.449144 10.815763 -0.988881 43 1 0 -1.580379 11.473010 0.358544 44 1 0 -0.939873 11.090011 4.828553 45 1 0 -0.258184 10.114530 6.141987 46 1 0 -0.481614 6.497546 3.633677 47 1 0 -2.257026 6.511273 3.636148 48 1 0 -1.367284 7.422575 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642178 4.246251 4.793738 0.000000 5 N 5.442849 3.895248 5.611647 2.846693 0.000000 6 N 5.923755 5.196458 6.217148 3.090226 1.350354 7 N 7.629525 5.347573 5.672917 4.499316 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377568 9 N 9.350106 12.702322 13.158469 9.022382 10.172396 10 C 7.206467 5.860760 6.200129 4.067717 2.082461 11 C 6.598682 4.038836 5.264142 3.809639 1.346250 12 C 4.088245 3.016993 5.831320 2.422687 1.445479 13 C 4.036573 2.887096 4.882004 1.403149 2.499762 14 C 2.848106 3.008110 5.879323 2.439262 3.847801 15 C 3.716193 3.810427 5.599012 2.960092 5.057617 16 C 1.738015 4.231368 7.163479 2.935199 4.263671 17 C 1.715054 6.341179 9.529457 4.983078 5.920581 18 C 2.543572 6.356375 8.781547 4.079588 5.339299 19 C 8.190032 11.585159 12.257489 7.987350 9.171814 20 C 3.983391 7.641377 9.480795 4.757584 6.050833 21 C 4.700281 8.732051 10.837195 6.080030 7.044098 22 C 6.074745 9.958454 11.634608 6.967573 7.955091 23 C 6.765589 10.226711 11.217388 6.773260 8.003439 24 C 6.297204 9.318020 9.912786 5.616399 7.143514 25 C 4.981809 7.997851 8.974261 4.478132 6.119559 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648242 3.667495 28 C 7.594473 4.079165 1.343870 4.033972 4.687415 29 C 7.840894 3.617636 2.352110 4.947475 5.162541 30 C 6.927192 2.343956 3.609552 4.798194 4.724127 31 C 5.606861 1.355061 4.068234 3.686640 3.691418 32 H 7.989820 6.935889 6.850186 4.793047 3.124563 33 H 6.787566 3.435592 5.061883 4.297438 2.136527 34 H 4.110213 4.783089 5.739213 0.977187 3.230072 35 H 2.843673 2.290843 6.229622 3.356775 4.117445 36 H 2.449403 7.251532 10.609174 6.046984 6.844221 37 H 4.424573 8.741827 11.366371 6.581586 7.293203 38 H 6.771749 10.820534 12.683033 7.988681 8.802953 39 H 7.122530 9.758333 9.752002 5.804452 7.472290 40 H 4.925499 7.378250 7.964814 3.630061 5.623248 41 H 6.562143 4.514155 2.590321 2.248489 3.778750 42 H 8.874427 4.505248 2.596166 5.991644 6.132077 43 H 7.368067 2.555185 4.509547 5.767774 5.454548 44 H 4.155997 2.315401 6.150323 3.361141 2.073027 45 H 3.492624 3.842516 6.773213 2.725882 2.042647 46 H 4.210567 4.652652 5.473499 2.625127 5.183273 47 H 3.465303 4.391186 6.574228 3.943026 5.961785 48 H 4.611165 3.470750 4.882384 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432212 0.000000 9 N 9.180681 11.265999 7.633308 0.000000 10 C 1.321701 1.358178 5.732455 9.951090 0.000000 11 C 2.203915 1.321597 5.668706 11.343272 2.086470 12 C 2.432576 3.602784 3.376641 10.052653 3.471741 13 C 3.301283 4.418381 2.972955 10.017341 4.295530 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742097 6.940691 3.172763 10.364941 6.788753 16 C 4.705866 6.430170 1.304637 8.894602 5.979290 17 C 6.019009 8.034520 2.306626 7.760896 7.335296 18 C 5.233564 7.363957 1.378587 6.863107 6.539268 19 C 8.245623 10.389556 6.487468 1.163013 9.101146 20 C 5.623008 7.863525 2.462836 5.393642 6.844605 21 C 6.532186 8.787270 3.732539 4.832382 7.708864 22 C 7.258694 9.510343 4.877773 3.510083 8.326673 23 C 7.189264 9.399147 5.090238 2.592327 8.164224 24 C 6.370163 8.537802 4.251958 3.511639 7.347937 25 C 5.536006 7.732276 2.870936 4.834363 6.648138 26 C 4.037257 4.386132 4.430074 11.353618 4.670805 27 C 4.414893 4.498183 5.186818 11.521175 4.799508 28 C 5.503866 5.081559 6.536377 12.835305 5.652972 29 C 6.196290 5.542027 7.211425 13.926232 6.328026 30 C 5.934078 5.447014 6.692510 13.798059 6.230428 31 C 4.923373 4.889167 5.367315 12.578115 5.451632 32 H 2.100731 2.150797 6.350319 9.650670 1.081825 33 H 3.232730 2.148604 6.165631 12.289090 3.146427 34 H 3.241763 5.025670 1.920199 8.168918 4.381441 35 H 5.086012 6.137249 3.322344 10.949205 6.145972 36 H 6.887755 8.923058 3.350449 7.716745 8.187718 37 H 6.896479 9.106732 4.073181 5.635865 8.097488 38 H 8.087408 10.319550 5.836201 3.491699 9.123151 39 H 6.634098 8.687558 4.891992 3.494972 7.491776 40 H 5.129362 7.219066 2.524409 5.648661 6.218964 41 H 4.202772 4.560320 4.929564 10.713065 4.599602 42 H 7.145111 6.270103 8.284601 14.927880 7.155446 43 H 6.730304 6.118325 7.453594 14.711011 6.999426 44 H 3.259955 3.959147 4.090250 10.984729 4.117629 45 H 2.517235 4.185974 2.765747 9.229139 3.746815 46 H 5.642995 6.971454 2.991174 9.638868 6.673584 47 H 6.639225 7.929339 3.469876 10.543118 7.748052 48 H 6.090169 6.953726 4.180072 11.327871 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387396 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897252 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969482 2.522980 1.504239 2.481339 17 C 7.212314 4.789188 4.818859 3.915598 4.673360 18 C 6.673988 4.387663 4.272270 3.671221 4.347378 19 C 10.380644 8.974897 8.933166 8.921608 9.263519 20 C 7.389527 5.369213 5.285664 4.934194 5.478727 21 C 8.377042 6.411822 6.530866 6.146939 6.769663 22 C 9.257473 7.492609 7.598034 7.345313 7.885370 23 C 9.261813 7.685198 7.633261 7.544548 7.934296 24 C 8.377606 6.841153 6.601968 6.599744 6.872358 25 C 7.400263 5.642006 5.346225 5.237601 5.562119 26 C 3.316563 2.517995 1.524987 2.537873 2.998596 27 C 3.738416 3.586335 2.534190 3.623003 3.665289 28 C 4.405984 4.728158 3.809514 4.770663 4.657431 29 C 4.714833 5.088307 4.354032 5.125968 5.096024 30 C 4.381425 4.399275 3.851600 4.424443 4.636970 31 C 3.686112 3.113825 2.564738 3.127633 3.616816 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591890 4.875288 5.920095 34 H 4.387211 2.659587 1.923777 2.478442 3.075065 35 H 4.914172 2.738530 2.169110 1.093521 2.154688 36 H 8.130627 5.747299 5.878159 4.951790 5.672469 37 H 8.617694 6.563669 6.822162 6.313205 7.047742 38 H 10.093567 8.353495 8.559690 8.276411 8.864256 39 H 8.628653 7.298801 6.943584 7.075683 7.214171 40 H 6.852790 5.155118 4.629930 4.613450 4.790148 41 H 4.023682 3.825701 2.725092 3.862943 3.818324 42 H 5.547753 6.136479 5.437899 6.176759 6.059782 43 H 5.028744 5.080239 4.700941 5.099462 5.349542 44 H 2.723954 1.091256 2.189300 2.815843 4.227072 45 H 3.301493 1.091359 2.177625 2.730557 4.176699 46 H 6.078969 4.224999 2.786267 2.169697 1.092385 47 H 6.849020 4.712088 3.515158 2.172001 1.093063 48 H 5.880951 4.241781 2.830724 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297916 6.766873 27 C 4.873189 7.238630 6.555016 10.530687 7.372203 28 C 6.128028 8.531622 7.907973 11.865740 8.752137 29 C 6.579244 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222253 7.968543 12.737740 9.099772 31 C 4.533177 6.860411 6.616168 11.497046 7.771502 32 H 6.762816 7.931661 7.047673 8.894236 7.142133 33 H 5.733412 7.629118 7.224377 11.296847 8.087428 34 H 2.433857 4.184539 3.169450 7.105949 3.781332 35 H 2.119229 4.263437 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742230 2.729809 4.583454 2.163039 38 H 6.867091 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034317 2.687010 4.593496 2.152080 41 H 4.889795 7.134984 6.275431 9.765560 6.905903 42 H 7.643511 10.058954 9.632282 13.934539 10.621398 43 H 6.520281 8.783565 8.671075 13.632541 9.877079 44 H 3.385065 5.144572 5.013275 9.890842 6.134808 45 H 2.553283 3.924050 3.538632 8.137547 4.485996 46 H 2.767199 4.798649 4.189570 8.574602 5.085538 47 H 2.690895 4.482726 4.394984 9.433025 5.580775 48 H 3.436289 5.707282 5.403940 10.242491 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081602 9.037362 7.929035 6.717919 27 C 8.704117 9.612670 9.368725 8.147021 7.061721 28 C 10.087426 10.996189 10.727834 9.484150 8.423177 29 C 10.850232 11.858676 11.716589 10.527368 9.385012 30 C 10.333487 11.441874 11.462633 10.367932 9.136648 31 C 8.979493 10.111668 10.193814 9.151512 7.888627 32 H 7.913711 8.364054 8.099002 7.338867 6.830118 33 H 9.102878 10.067582 10.128234 9.226192 8.169189 34 H 5.111070 6.005546 5.852685 4.735867 3.543504 35 H 6.804323 8.074475 8.403945 7.546633 6.171401 36 H 2.932413 4.252805 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255297 9.049234 8.674144 7.400714 6.416707 42 H 11.927483 12.924909 12.753910 11.544066 10.423578 43 H 11.064546 12.225136 12.328827 11.279845 10.015878 44 H 7.099242 8.258193 8.572064 7.795136 6.558496 45 H 5.426108 6.528212 6.829023 6.110361 4.919283 46 H 6.442520 7.429532 7.308336 6.150652 4.920406 47 H 6.778744 7.934585 8.089218 7.123600 5.811794 48 H 7.832749 8.935561 8.935737 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641977 5.633964 6.461300 7.226151 7.233162 33 H 3.159568 3.675714 4.089438 4.089958 3.621206 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302341 8.314802 9.602633 10.032605 9.217937 37 H 8.342183 9.147972 10.518387 11.167568 10.526386 38 H 10.059775 10.636405 12.022199 12.855333 12.392434 39 H 8.152412 8.185660 9.468493 10.604077 10.586469 40 H 5.899034 6.126375 7.465018 8.475710 8.319281 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987088 4.052826 45 H 3.462660 4.491470 5.717443 6.140854 5.435485 46 H 3.324068 3.654136 4.734219 5.439199 5.222371 47 H 4.008188 4.727352 5.639127 5.959720 5.405587 48 H 2.666690 3.192148 3.927892 4.235056 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490865 0.000000 33 H 3.119215 4.162229 0.000000 34 H 4.435809 5.012589 4.964653 0.000000 35 H 2.833296 7.123865 4.786845 3.481434 0.000000 36 H 7.858160 8.734134 8.552676 5.226873 5.206687 37 H 9.148978 8.367995 9.279047 5.639155 6.817559 38 H 11.046151 9.117417 10.907642 7.028893 8.943164 39 H 9.447330 7.395255 9.501435 5.023911 8.084838 40 H 7.130740 6.469593 7.582241 2.759449 5.630026 41 H 3.369485 5.291269 4.230527 3.170955 4.522796 42 H 3.390732 8.010145 4.857142 6.933382 6.064861 43 H 2.136296 8.022639 4.128642 6.557717 4.576865 44 H 2.807658 5.154800 2.684985 3.642346 2.563059 45 H 4.106986 4.595867 3.790692 2.555958 3.020455 46 H 4.248093 7.417256 6.255336 2.653778 3.062839 47 H 4.428315 8.595658 6.840210 3.884644 2.513979 48 H 3.064998 7.890095 5.743610 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313140 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305411 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809944 10.094672 7.337683 5.436640 42 H 11.095402 12.250698 13.926898 11.579330 9.493997 43 H 9.730044 11.174310 13.144510 11.550556 9.240088 44 H 6.035832 7.110409 9.065772 8.310219 6.115984 45 H 4.829715 5.526734 7.346553 6.682415 4.607621 46 H 5.809673 6.878669 8.454960 6.376969 4.040926 47 H 5.372869 6.965423 8.864075 7.541863 5.154629 48 H 6.703383 8.112800 9.924999 8.087717 5.702604 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987246 4.531877 0.000000 45 H 4.567291 7.200092 6.086205 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896814 6.873346 5.984929 4.911370 4.822661 48 H 3.556669 5.131633 4.543201 4.416432 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497864053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000022 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 0.000000067 -0.000000022 2 9 0.000000156 0.000000718 0.000000347 3 9 0.000000071 0.000000829 0.000000177 4 8 -0.000000013 0.000000186 -0.000000265 5 7 0.000000259 0.000000105 0.000000447 6 7 0.000000282 -0.000000316 0.000000633 7 7 0.000000082 0.000000027 0.000000660 8 7 -0.000000125 0.000000004 -0.000000211 9 7 -0.000000446 -0.000001452 -0.000000761 10 6 0.000000272 -0.000000442 0.000000536 11 6 0.000000417 0.000000160 0.000000650 12 6 0.000000308 0.000000058 0.000000305 13 6 0.000000175 0.000000333 0.000000211 14 6 0.000000029 0.000000182 -0.000000013 15 6 -0.000000172 0.000000503 -0.000000235 16 6 -0.000000138 0.000000024 -0.000000210 17 6 -0.000000082 -0.000000152 -0.000000365 18 6 -0.000000183 -0.000000485 -0.000000061 19 6 -0.000000335 -0.000001316 -0.000000636 20 6 -0.000000212 -0.000000500 -0.000000425 21 6 -0.000000233 -0.000000790 -0.000000476 22 6 -0.000000250 -0.000000995 -0.000000512 23 6 -0.000000368 -0.000001005 -0.000000529 24 6 -0.000000400 -0.000000774 -0.000000647 25 6 -0.000000207 -0.000000580 -0.000000405 26 6 0.000000244 0.000000477 0.000000192 27 6 0.000000141 0.000000511 0.000000126 28 6 0.000000112 0.000000783 0.000000158 29 6 0.000000262 0.000000966 0.000000374 30 6 0.000000230 0.000000931 0.000000444 31 6 0.000000122 0.000000777 0.000000164 32 1 0.000000327 -0.000000436 0.000000644 33 1 0.000000424 0.000000288 0.000000802 34 1 -0.000000136 -0.000000063 0.000000092 35 1 0.000000089 0.000000504 0.000000077 36 1 -0.000000139 -0.000000364 -0.000000262 37 1 -0.000000189 -0.000000763 -0.000000304 38 1 -0.000000290 -0.000001186 -0.000000479 39 1 -0.000000331 -0.000000832 -0.000000603 40 1 -0.000000235 -0.000000431 -0.000000436 41 1 0.000000014 0.000000410 0.000000075 42 1 0.000000258 0.000001131 0.000000427 43 1 0.000000297 0.000001078 0.000000514 44 1 0.000000240 0.000000193 0.000000458 45 1 0.000000103 -0.000000009 0.000000329 46 1 -0.000000145 0.000000417 -0.000000365 47 1 -0.000000157 0.000000538 -0.000000397 48 1 -0.000000077 0.000000693 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000051 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= 3.50D-11 DEPred=-1.02D-11 R=-3.43D+00 Trust test=-3.43D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00220 0.00263 0.00305 0.00388 0.00558 Eigenvalues --- 0.00809 0.00943 0.01287 0.01423 0.01621 Eigenvalues --- 0.01793 0.01889 0.02048 0.02059 0.02067 Eigenvalues --- 0.02129 0.02139 0.02170 0.02177 0.02181 Eigenvalues --- 0.02189 0.02202 0.02212 0.02214 0.02229 Eigenvalues --- 0.02236 0.02255 0.02261 0.02300 0.02415 Eigenvalues --- 0.02439 0.02488 0.03086 0.04553 0.04667 Eigenvalues --- 0.04847 0.05097 0.05457 0.05547 0.05591 Eigenvalues --- 0.05778 0.05932 0.05998 0.06650 0.07085 Eigenvalues --- 0.07376 0.08443 0.08598 0.09751 0.12628 Eigenvalues --- 0.14988 0.15420 0.15806 0.15911 0.15940 Eigenvalues --- 0.15997 0.15999 0.16003 0.16007 0.16011 Eigenvalues --- 0.16019 0.16067 0.16128 0.16879 0.18555 Eigenvalues --- 0.19016 0.19434 0.20587 0.21978 0.22027 Eigenvalues --- 0.22461 0.22877 0.22918 0.23342 0.23758 Eigenvalues --- 0.24076 0.24480 0.24710 0.24880 0.24980 Eigenvalues --- 0.25059 0.25154 0.25656 0.25853 0.26891 Eigenvalues --- 0.27382 0.27745 0.29238 0.29407 0.30776 Eigenvalues --- 0.32349 0.33527 0.34416 0.34445 0.34544 Eigenvalues --- 0.34594 0.34686 0.34783 0.34914 0.35330 Eigenvalues --- 0.35414 0.35450 0.35480 0.35494 0.35495 Eigenvalues --- 0.35679 0.35883 0.35964 0.36444 0.36896 Eigenvalues --- 0.39261 0.40198 0.40807 0.41702 0.42306 Eigenvalues --- 0.43062 0.43907 0.45364 0.45535 0.46549 Eigenvalues --- 0.46654 0.46796 0.47010 0.47481 0.47535 Eigenvalues --- 0.47969 0.48123 0.49590 0.51238 0.52215 Eigenvalues --- 0.52533 0.53926 0.54478 0.56377 0.59166 Eigenvalues --- 0.62707 0.68137 1.25890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.00034788D-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= 2.20067208D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.398347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977465 6.695196 2 9 0 -2.003127 10.812770 2.790485 3 9 0 2.382342 9.359622 -0.049467 4 8 0 1.084528 8.430850 4.470817 5 7 0 1.112611 11.208235 5.094551 6 7 0 2.114130 10.936097 5.958470 7 7 0 2.699020 12.629236 4.575609 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764020 4.202898 11.977356 10 6 0 3.038409 11.812937 5.606686 11 6 0 1.479342 12.215175 4.279708 12 6 0 -0.110887 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364428 7.115300 3.453921 16 6 0 -1.472843 7.893717 5.807505 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862869 7.032149 7.771471 19 6 0 2.980633 4.685574 11.266070 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109508 6.367913 10.064138 22 6 0 0.820638 5.792469 10.914130 23 6 0 2.016762 5.277908 10.392552 24 6 0 2.266450 5.349241 9.015129 25 6 0 1.326676 5.924065 8.173673 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294982 9.718864 0.653796 29 6 0 0.327569 10.500709 0.041347 30 6 0 -0.791194 10.863461 0.784798 31 6 0 -0.900685 10.436256 2.098350 32 1 0 3.989778 11.868481 6.118698 33 1 0 0.834716 12.611533 3.507643 34 1 0 0.911038 7.992840 5.326938 35 1 0 -2.211544 8.973723 4.140460 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019373 6.782834 10.485360 38 1 0 0.631900 5.746197 11.981250 39 1 0 3.191834 4.951982 8.611899 40 1 0 1.515535 5.972935 7.107176 41 1 0 1.958839 8.682246 2.414588 42 1 0 0.449155 10.815773 -0.988876 43 1 0 -1.580373 11.473012 0.358545 44 1 0 -0.939876 11.089999 4.828562 45 1 0 -0.258177 10.114519 6.141992 46 1 0 -0.481610 6.497542 3.633673 47 1 0 -2.257022 6.511267 3.636144 48 1 0 -1.367281 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793736 0.000000 5 N 5.442845 3.895245 5.611641 2.846700 0.000000 6 N 5.923762 5.196455 6.217116 3.090219 1.350354 7 N 7.629519 5.347561 5.672917 4.499334 2.192085 8 N 2.556217 5.270191 7.411989 2.767270 4.377572 9 N 9.350106 12.702322 13.158469 9.022383 10.172400 10 C 7.206471 5.860751 6.200100 4.067721 2.082461 11 C 6.598670 4.038826 5.264157 3.809661 1.346250 12 C 4.088238 3.016999 5.831318 2.422687 1.445478 13 C 4.036571 2.887098 4.882003 1.403149 2.499763 14 C 2.848107 3.008111 5.879326 2.439262 3.847802 15 C 3.716197 3.810428 5.599017 2.960090 5.057619 16 C 1.738016 4.231369 7.163481 2.935199 4.263673 17 C 1.715054 6.341177 9.529458 4.983077 5.920577 18 C 2.543572 6.356375 8.781548 4.079588 5.339299 19 C 8.190032 11.585160 12.257489 7.987351 9.171819 20 C 3.983391 7.641376 9.480796 4.757584 6.050834 21 C 4.700281 8.732043 10.837188 6.080023 7.044082 22 C 6.074745 9.958447 11.634602 6.967566 7.955078 23 C 6.765588 10.226711 11.217388 6.773260 8.003442 24 C 6.297203 9.318027 9.912794 5.616407 7.143535 25 C 4.981808 7.997859 8.974270 4.478142 6.119581 26 C 5.266008 2.375624 3.626511 2.358306 3.022817 27 C 6.424585 3.625135 2.348262 2.648240 3.667490 28 C 7.594474 4.079165 1.343870 4.033971 4.687408 29 C 7.840895 3.617635 2.352110 4.947474 5.162534 30 C 6.927192 2.343956 3.609552 4.798194 4.724120 31 C 5.606861 1.355062 4.068234 3.686641 3.691414 32 H 7.989829 6.935880 6.850145 4.793047 3.124562 33 H 6.787546 3.435581 5.061927 4.297466 2.136527 34 H 4.110213 4.783091 5.739213 0.977188 3.230078 35 H 2.843673 2.290844 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609175 6.046983 6.844216 37 H 4.424573 8.741811 11.366358 6.581572 7.293172 38 H 6.771749 10.820523 12.683022 7.988670 8.802930 39 H 7.122529 9.758346 9.752017 5.804467 7.472324 40 H 4.925498 7.378265 7.964832 3.630083 5.623289 41 H 6.562144 4.514155 2.590321 2.248487 3.778746 42 H 8.874429 4.505248 2.596165 5.991643 6.132069 43 H 7.368067 2.555185 4.509546 5.767774 5.454541 44 H 4.155981 2.315408 6.150326 3.361141 2.073025 45 H 3.492621 3.842526 6.773210 2.725880 2.042647 46 H 4.210572 4.652652 5.473504 2.625124 5.183274 47 H 3.465310 4.391188 6.574235 3.943024 5.961786 48 H 4.611168 3.470751 4.882392 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437865 6.432224 0.000000 9 N 9.180691 11.266022 7.633308 0.000000 10 C 1.321701 1.358179 5.732467 9.951113 0.000000 11 C 2.203915 1.321597 5.668712 11.343286 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301276 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742092 6.940698 3.172762 10.364942 6.788752 16 C 4.705873 6.430175 1.304637 8.894602 5.979298 17 C 6.019018 8.034518 2.306626 7.760895 7.335304 18 C 5.233574 7.363964 1.378587 6.863107 6.539281 19 C 8.245633 10.389578 6.487468 1.163013 9.101168 20 C 5.623018 7.863536 2.462835 5.393642 6.844620 21 C 6.532180 8.787260 3.732537 4.832382 7.708861 22 C 7.258690 9.510339 4.877772 3.510083 8.326674 23 C 7.189274 9.399166 5.090238 2.592327 8.164244 24 C 6.370190 8.537844 4.251959 3.511639 7.347977 25 C 5.536034 7.732316 2.870939 4.834363 6.648178 26 C 4.037241 4.386131 4.430075 11.353618 4.670792 27 C 4.414868 4.498185 5.186819 11.521176 4.799489 28 C 5.503838 5.081555 6.536378 12.835305 5.652946 29 C 6.196266 5.542015 7.211427 13.926232 6.328000 30 C 5.934060 5.447000 6.692510 13.798059 6.230406 31 C 4.923361 4.889157 5.367316 12.578115 5.451617 32 H 2.100731 2.150797 6.350334 9.650700 1.081825 33 H 3.232730 2.148603 6.165636 12.289101 3.146427 34 H 3.241762 5.025688 1.920200 8.168918 4.381449 35 H 5.086013 6.137245 3.322344 10.949204 6.145971 36 H 6.887765 8.923053 3.350449 7.716743 8.187725 37 H 6.896461 9.106703 4.073176 5.635865 8.097469 38 H 8.087394 10.319532 5.836199 3.491699 9.123141 39 H 6.634136 8.687620 4.891995 3.494971 7.491832 40 H 5.129407 7.219128 2.524415 5.648661 6.219022 41 H 4.202744 4.560329 4.929565 10.713065 4.599584 42 H 7.145085 6.270090 8.284603 14.927880 7.155417 43 H 6.730289 6.118307 7.453595 14.711011 6.999405 44 H 3.259959 3.959142 4.090240 10.984720 4.117629 45 H 2.517242 4.185973 2.765743 9.229128 3.746819 46 H 5.642988 6.971464 2.991175 9.638869 6.673584 47 H 6.639224 7.929344 3.469876 10.543118 7.748053 48 H 6.090161 6.953731 4.180072 11.327872 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789179 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380656 8.974891 8.933164 8.921608 9.263520 20 C 7.389531 5.369206 5.285662 4.934194 5.478728 21 C 8.377025 6.411801 6.530856 6.146936 6.769666 22 C 9.257462 7.492591 7.598025 7.345311 7.885374 23 C 9.261823 7.685191 7.633259 7.544547 7.934296 24 C 8.377637 6.841160 6.601974 6.599745 6.872356 25 C 7.400294 5.642014 5.346233 5.237604 5.562117 26 C 3.316570 2.517995 1.524988 2.537874 2.998598 27 C 3.738430 3.586334 2.534189 3.623005 3.665293 28 C 4.405996 4.728158 3.809514 4.770665 4.657436 29 C 4.714836 5.088308 4.354032 5.125970 5.096029 30 C 4.381422 4.399278 3.851601 4.424445 4.636974 31 C 3.686110 3.113828 2.564739 3.127635 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639456 33 H 1.081077 2.860788 3.591905 4.875293 5.920109 34 H 4.387229 2.659585 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130614 5.747289 5.878156 4.951790 5.672474 37 H 8.617658 6.563637 6.822146 6.313200 7.047747 38 H 10.093543 8.353470 8.559677 8.276407 8.864261 39 H 8.628702 7.298816 6.943597 7.075687 7.214167 40 H 6.852842 5.155141 4.629947 4.613455 4.790142 41 H 4.023702 3.825698 2.725091 3.862945 3.818329 42 H 5.547755 6.136480 5.437900 6.176761 6.059787 43 H 5.028735 5.080242 4.700943 5.099464 5.349545 44 H 2.723946 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730560 4.176701 46 H 6.078982 4.224997 2.786266 2.169696 1.092385 47 H 6.849027 4.712089 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297916 6.766872 27 C 4.873190 7.238630 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579246 8.992233 8.555867 12.917002 9.551130 30 C 5.874659 8.222253 7.968543 12.737740 9.099772 31 C 4.533178 6.860409 6.616168 11.497046 7.771501 32 H 6.762826 7.931675 7.047691 8.894266 7.142154 33 H 5.733410 7.629100 7.224372 11.296857 8.087427 34 H 2.433857 4.184538 3.169450 7.105949 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867089 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275431 9.765561 6.905903 42 H 7.643512 10.058955 9.632283 13.934540 10.621398 43 H 6.520282 8.783564 8.671075 13.632541 9.877078 44 H 3.385056 5.144555 5.013262 9.890832 6.134795 45 H 2.553283 3.924041 3.538624 8.137537 4.485986 46 H 2.767200 4.798654 4.189574 8.574604 5.085541 47 H 2.690895 4.482732 4.394987 9.433025 5.580776 48 H 3.436289 5.707285 5.403941 10.242492 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081594 9.037361 7.929043 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061730 28 C 10.087418 10.996183 10.727835 9.484158 8.423186 29 C 10.850225 11.858670 11.716589 10.527376 9.385021 30 C 10.333479 11.441867 11.462633 10.367939 9.136656 31 C 8.979485 10.111661 10.193814 9.151519 7.888635 32 H 7.913715 8.364062 8.099029 7.338914 6.830163 33 H 9.102855 10.067566 10.128241 9.226221 8.169216 34 H 5.111063 6.005540 5.852685 4.735875 3.543513 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674144 7.400722 6.416716 42 H 11.927475 12.924903 12.753910 11.544073 10.423586 43 H 11.064538 12.225129 12.328827 11.279852 10.015886 44 H 7.099215 8.258170 8.572053 7.795138 6.558499 45 H 5.426084 6.528189 6.829013 6.110363 4.919288 46 H 6.442526 7.429537 7.308338 6.150650 4.920403 47 H 6.778752 7.934591 8.089218 7.123593 5.811787 48 H 7.832752 8.935564 8.935738 7.822561 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641959 5.633936 6.461264 7.226117 7.233135 33 H 3.159591 3.675752 4.089477 4.089985 3.621218 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302339 8.314802 9.602634 10.032605 9.217936 37 H 8.342167 9.147957 10.518373 11.167554 10.526371 38 H 10.059763 10.636394 12.022188 12.855322 12.392423 39 H 8.152426 8.185675 9.468507 10.604091 10.586483 40 H 5.899051 6.126393 7.465035 8.475726 8.319297 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871218 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987094 4.052833 45 H 3.462661 4.491468 5.717442 6.140856 5.435489 46 H 3.324070 3.654140 4.734223 5.439203 5.222373 47 H 4.008191 4.727357 5.639133 5.959726 5.405592 48 H 2.666693 3.192154 3.927899 4.235062 3.846771 31 32 33 34 35 31 C 0.000000 32 H 6.490847 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012595 4.964674 0.000000 35 H 2.833297 7.123864 4.786838 3.481434 0.000000 36 H 7.858159 8.734150 8.552654 5.226872 5.206687 37 H 9.148963 8.367983 9.279005 5.639142 6.817553 38 H 11.046140 9.117414 10.907612 7.028883 8.943159 39 H 9.447343 7.395318 9.501482 5.023925 8.084842 40 H 7.130756 6.469655 7.582291 2.759471 5.630031 41 H 3.369485 5.291241 4.230569 3.170954 4.522797 42 H 3.390732 8.010106 4.857169 6.933382 6.064862 43 H 2.136295 8.022614 4.128644 6.557717 4.576866 44 H 2.807664 5.154801 2.684971 3.642342 2.563054 45 H 4.106991 4.595873 3.790685 2.555953 3.020461 46 H 4.248095 7.417253 6.255356 2.653777 3.062839 47 H 4.428318 8.595658 6.840220 3.884643 2.513980 48 H 3.065000 7.890087 5.743628 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809930 10.094661 7.337698 5.436659 42 H 11.095403 12.250684 13.926886 11.579344 9.494013 43 H 9.730044 11.174295 13.144499 11.550569 9.240103 44 H 6.035813 7.110370 9.065741 8.310230 6.116001 45 H 4.829706 5.526698 7.346524 6.682425 4.607640 46 H 5.809680 6.878677 8.454967 6.376964 4.040918 47 H 5.372876 6.965435 8.864085 7.541853 5.154614 48 H 6.703388 8.112804 9.925002 8.087715 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987252 4.531885 0.000000 45 H 4.567286 7.200093 6.086210 1.772392 0.000000 46 H 3.494981 6.393856 6.057148 4.767434 4.407278 47 H 4.896819 6.873352 5.984933 4.911367 4.822663 48 H 3.556675 5.131639 4.543205 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496128192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000019 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1101 308. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 0.000000060 -0.000000093 2 9 0.000000296 0.000000652 0.000000425 3 9 0.000000145 0.000000786 0.000000144 4 8 0.000000037 0.000000047 0.000000080 5 7 0.000000152 -0.000000122 0.000000598 6 7 0.000000171 -0.000000129 0.000000353 7 7 0.000000613 -0.000000079 0.000000844 8 7 -0.000000077 -0.000000183 -0.000000280 9 7 -0.000000451 -0.000001469 -0.000000760 10 6 0.000000287 -0.000000202 0.000000589 11 6 0.000000304 0.000000040 0.000000656 12 6 0.000000165 0.000000136 0.000000305 13 6 0.000000052 0.000000257 0.000000060 14 6 -0.000000029 0.000000335 -0.000000072 15 6 -0.000000087 0.000000556 -0.000000261 16 6 -0.000000062 0.000000146 -0.000000065 17 6 -0.000000204 -0.000000266 -0.000000219 18 6 -0.000000135 -0.000000195 -0.000000317 19 6 -0.000000360 -0.000001256 -0.000000657 20 6 -0.000000206 -0.000000574 -0.000000370 21 6 -0.000000232 -0.000000776 -0.000000340 22 6 -0.000000311 -0.000001028 -0.000000476 23 6 -0.000000309 -0.000001049 -0.000000564 24 6 -0.000000266 -0.000000809 -0.000000527 25 6 -0.000000268 -0.000000560 -0.000000496 26 6 0.000000038 0.000000548 0.000000163 27 6 0.000000076 0.000000556 0.000000159 28 6 0.000000131 0.000000775 0.000000237 29 6 0.000000217 0.000000970 0.000000336 30 6 0.000000235 0.000000930 0.000000435 31 6 0.000000183 0.000000672 0.000000400 32 1 0.000000252 -0.000000440 0.000000602 33 1 0.000000333 0.000000339 0.000000673 34 1 -0.000000007 -0.000000046 -0.000000104 35 1 0.000000040 0.000000464 0.000000046 36 1 -0.000000172 -0.000000358 -0.000000290 37 1 -0.000000190 -0.000000794 -0.000000323 38 1 -0.000000302 -0.000001196 -0.000000498 39 1 -0.000000335 -0.000000807 -0.000000626 40 1 -0.000000229 -0.000000384 -0.000000455 41 1 0.000000031 0.000000400 0.000000028 42 1 0.000000249 0.000001145 0.000000396 43 1 0.000000297 0.000001084 0.000000506 44 1 0.000000212 0.000000255 0.000000452 45 1 0.000000142 -0.000000093 0.000000254 46 1 -0.000000170 0.000000397 -0.000000366 47 1 -0.000000162 0.000000566 -0.000000372 48 1 -0.000000074 0.000000700 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001469 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000039 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= 3.91D-11 DEPred=-8.40D-12 R=-4.66D+00 Trust test=-4.66D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00220 0.00251 0.00314 0.00386 0.00589 Eigenvalues --- 0.00803 0.00940 0.01276 0.01436 0.01621 Eigenvalues --- 0.01793 0.01888 0.02047 0.02060 0.02068 Eigenvalues --- 0.02129 0.02139 0.02169 0.02176 0.02182 Eigenvalues --- 0.02189 0.02202 0.02212 0.02214 0.02229 Eigenvalues --- 0.02236 0.02255 0.02262 0.02296 0.02414 Eigenvalues --- 0.02439 0.02488 0.03081 0.04550 0.04662 Eigenvalues --- 0.04868 0.05107 0.05457 0.05542 0.05591 Eigenvalues --- 0.05790 0.05964 0.06006 0.06656 0.07107 Eigenvalues --- 0.07308 0.08447 0.08607 0.09753 0.12630 Eigenvalues --- 0.15008 0.15425 0.15784 0.15894 0.15938 Eigenvalues --- 0.15997 0.15999 0.16003 0.16007 0.16011 Eigenvalues --- 0.16019 0.16069 0.16131 0.16899 0.18482 Eigenvalues --- 0.18978 0.19409 0.20620 0.22001 0.22028 Eigenvalues --- 0.22393 0.22863 0.22904 0.23350 0.23757 Eigenvalues --- 0.24104 0.24428 0.24718 0.24874 0.24981 Eigenvalues --- 0.25067 0.25154 0.25655 0.25845 0.26844 Eigenvalues --- 0.27368 0.27738 0.29259 0.29422 0.30816 Eigenvalues --- 0.32334 0.33540 0.34436 0.34449 0.34544 Eigenvalues --- 0.34612 0.34681 0.34782 0.34924 0.35330 Eigenvalues --- 0.35414 0.35450 0.35478 0.35493 0.35497 Eigenvalues --- 0.35680 0.35894 0.35964 0.36445 0.36850 Eigenvalues --- 0.39256 0.40192 0.40810 0.41704 0.42310 Eigenvalues --- 0.43074 0.43775 0.45371 0.45619 0.46520 Eigenvalues --- 0.46630 0.46805 0.46925 0.47499 0.47536 Eigenvalues --- 0.47975 0.48160 0.49754 0.51210 0.52090 Eigenvalues --- 0.52559 0.53916 0.54344 0.56301 0.59186 Eigenvalues --- 0.62806 0.68054 1.25892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.20147456D-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= 2.20301124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 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0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.824061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977465 6.695197 2 9 0 -2.003128 10.812773 2.790486 3 9 0 2.382332 9.359611 -0.049474 4 8 0 1.084527 8.430857 4.470818 5 7 0 1.112615 11.208235 5.094552 6 7 0 2.114117 10.936105 5.958493 7 7 0 2.699045 12.629212 4.575609 8 7 0 -0.487527 7.380563 6.491538 9 7 0 3.764025 4.202901 11.977353 10 6 0 3.038409 11.812930 5.606707 11 6 0 1.479368 12.215156 4.279695 12 6 0 -0.110889 10.438692 5.110345 13 6 0 -0.054232 9.196522 4.177880 14 6 0 -1.351268 8.341297 4.376553 15 6 0 -1.364431 7.115305 3.453924 16 6 0 -1.472843 7.893723 5.807508 17 6 0 -2.182968 7.278226 8.052157 18 6 0 -0.862868 7.032151 7.771471 19 6 0 2.980637 4.685578 11.266067 20 6 0 0.124826 6.437177 8.682566 21 6 0 -0.109518 6.367892 10.064135 22 6 0 0.820630 5.792448 10.914126 23 6 0 2.016765 5.277910 10.392550 24 6 0 2.266463 5.349267 9.015130 25 6 0 1.326688 5.924090 8.173675 26 6 0 0.066391 9.648061 2.726278 27 6 0 1.183167 9.291828 1.968383 28 6 0 1.294973 9.718858 0.653791 29 6 0 0.327561 10.500703 0.041343 30 6 0 -0.791201 10.863459 0.784796 31 6 0 -0.900689 10.436256 2.098349 32 1 0 3.989770 11.868477 6.118735 33 1 0 0.834758 12.611504 3.507611 34 1 0 0.911037 7.992847 5.326940 35 1 0 -2.211546 8.973728 4.140463 36 1 0 -2.733154 7.070299 8.958602 37 1 0 -1.019392 6.782792 10.485357 38 1 0 0.631884 5.746156 11.981244 39 1 0 3.191856 4.952027 8.611902 40 1 0 1.515554 5.972979 7.107180 41 1 0 1.958833 8.682243 2.414584 42 1 0 0.449145 10.815763 -0.988881 43 1 0 -1.580379 11.473010 0.358544 44 1 0 -0.939873 11.090011 4.828552 45 1 0 -0.258185 10.114530 6.141987 46 1 0 -0.481613 6.497546 3.633677 47 1 0 -2.257026 6.511273 3.636148 48 1 0 -1.367284 7.422575 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642178 4.246252 4.793738 0.000000 5 N 5.442848 3.895248 5.611648 2.846693 0.000000 6 N 5.923753 5.196459 6.217148 3.090226 1.350354 7 N 7.629524 5.347574 5.672917 4.499315 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377568 9 N 9.350106 12.702322 13.158468 9.022382 10.172396 10 C 7.206466 5.860760 6.200129 4.067717 2.082461 11 C 6.598681 4.038837 5.264141 3.809639 1.346250 12 C 4.088244 3.016993 5.831320 2.422687 1.445479 13 C 4.036572 2.887096 4.882004 1.403149 2.499762 14 C 2.848106 3.008110 5.879323 2.439262 3.847801 15 C 3.716194 3.810427 5.599012 2.960092 5.057617 16 C 1.738015 4.231368 7.163479 2.935199 4.263671 17 C 1.715054 6.341179 9.529457 4.983078 5.920580 18 C 2.543572 6.356375 8.781547 4.079588 5.339298 19 C 8.190032 11.585160 12.257489 7.987350 9.171814 20 C 3.983391 7.641377 9.480795 4.757584 6.050832 21 C 4.700281 8.732050 10.837194 6.080030 7.044096 22 C 6.074745 9.958454 11.634607 6.967572 7.955090 23 C 6.765589 10.226711 11.217387 6.773260 8.003439 24 C 6.297204 9.318020 9.912786 5.616399 7.143515 25 C 4.981809 7.997851 8.974261 4.478132 6.119560 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648242 3.667496 28 C 7.594473 4.079165 1.343870 4.033972 4.687415 29 C 7.840894 3.617636 2.352110 4.947475 5.162541 30 C 6.927192 2.343956 3.609552 4.798194 4.724127 31 C 5.606861 1.355061 4.068234 3.686640 3.691419 32 H 7.989818 6.935890 6.850186 4.793046 3.124563 33 H 6.787566 3.435593 5.061882 4.297437 2.136527 34 H 4.110213 4.783089 5.739214 0.977187 3.230071 35 H 2.843673 2.290843 6.229622 3.356775 4.117445 36 H 2.449403 7.251532 10.609174 6.046983 6.844220 37 H 4.424573 8.741826 11.366370 6.581585 7.293201 38 H 6.771749 10.820533 12.683032 7.988680 8.802951 39 H 7.122530 9.758334 9.752003 5.804452 7.472291 40 H 4.925499 7.378251 7.964815 3.630063 5.623250 41 H 6.562143 4.514155 2.590321 2.248489 3.778750 42 H 8.874427 4.505248 2.596166 5.991645 6.132078 43 H 7.368067 2.555185 4.509547 5.767774 5.454548 44 H 4.155996 2.315402 6.150322 3.361141 2.073027 45 H 3.492623 3.842516 6.773213 2.725882 2.042646 46 H 4.210568 4.652651 5.473499 2.625127 5.183272 47 H 3.465304 4.391186 6.574228 3.943026 5.961785 48 H 4.611165 3.470750 4.882385 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432212 0.000000 9 N 9.180681 11.265999 7.633308 0.000000 10 C 1.321701 1.358178 5.732455 9.951090 0.000000 11 C 2.203915 1.321597 5.668705 11.343272 2.086470 12 C 2.432576 3.602784 3.376641 10.052654 3.471741 13 C 3.301283 4.418381 2.972956 10.017341 4.295529 14 C 4.609170 5.901768 2.478350 10.053094 5.730164 15 C 5.742097 6.940691 3.172762 10.364941 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.019007 8.034519 2.306626 7.760896 7.335295 18 C 5.233563 7.363956 1.378587 6.863107 6.539267 19 C 8.245623 10.389555 6.487468 1.163013 9.101146 20 C 5.623007 7.863524 2.462836 5.393642 6.844604 21 C 6.532183 8.787268 3.732539 4.832382 7.708862 22 C 7.258692 9.510341 4.877773 3.510083 8.326671 23 C 7.189263 9.399146 5.090238 2.592327 8.164223 24 C 6.370164 8.537803 4.251958 3.511639 7.347938 25 C 5.536007 7.732277 2.870936 4.834363 6.648139 26 C 4.037258 4.386132 4.430074 11.353618 4.670805 27 C 4.414894 4.498182 5.186818 11.521175 4.799508 28 C 5.503867 5.081558 6.536377 12.835305 5.652972 29 C 6.196291 5.542027 7.211426 13.926232 6.328027 30 C 5.934078 5.447014 6.692510 13.798059 6.230428 31 C 4.923374 4.889167 5.367315 12.578115 5.451633 32 H 2.100731 2.150797 6.350319 9.650670 1.081825 33 H 3.232730 2.148604 6.165631 12.289090 3.146427 34 H 3.241763 5.025670 1.920199 8.168918 4.381441 35 H 5.086012 6.137249 3.322344 10.949205 6.145972 36 H 6.887753 8.923057 3.350449 7.716745 8.187716 37 H 6.896476 9.106729 4.073181 5.635865 8.097485 38 H 8.087405 10.319547 5.836201 3.491699 9.123148 39 H 6.634101 8.687560 4.891992 3.494972 7.491778 40 H 5.129365 7.219068 2.524410 5.648661 6.218966 41 H 4.202772 4.560319 4.929564 10.713065 4.599602 42 H 7.145111 6.270103 8.284601 14.927880 7.155447 43 H 6.730305 6.118326 7.453594 14.711012 6.999427 44 H 3.259955 3.959147 4.090250 10.984730 4.117629 45 H 2.517235 4.185974 2.765748 9.229140 3.746815 46 H 5.642995 6.971453 2.991174 9.638867 6.673584 47 H 6.639225 7.929338 3.469876 10.543117 7.748052 48 H 6.090169 6.953726 4.180072 11.327871 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387396 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897252 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969482 2.522980 1.504239 2.481340 17 C 7.212313 4.789187 4.818858 3.915598 4.673360 18 C 6.673988 4.387663 4.272270 3.671221 4.347378 19 C 10.380643 8.974897 8.933166 8.921608 9.263519 20 C 7.389527 5.369213 5.285664 4.934194 5.478727 21 C 8.377040 6.411821 6.530866 6.146939 6.769663 22 C 9.257472 7.492609 7.598034 7.345313 7.885370 23 C 9.261812 7.685198 7.633261 7.544548 7.934295 24 C 8.377607 6.841154 6.601968 6.599743 6.872358 25 C 7.400264 5.642007 5.346226 5.237601 5.562119 26 C 3.316562 2.517995 1.524987 2.537873 2.998596 27 C 3.738415 3.586335 2.534190 3.623003 3.665289 28 C 4.405984 4.728158 3.809514 4.770663 4.657431 29 C 4.714832 5.088307 4.354032 5.125968 5.096024 30 C 4.381426 4.399275 3.851600 4.424443 4.636970 31 C 3.686113 3.113825 2.564738 3.127633 3.616816 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591890 4.875288 5.920095 34 H 4.387211 2.659587 1.923777 2.478442 3.075065 35 H 4.914172 2.738530 2.169110 1.093521 2.154688 36 H 8.130625 5.747298 5.878159 4.951790 5.672470 37 H 8.617692 6.563667 6.822161 6.313205 7.047742 38 H 10.093565 8.353494 8.559689 8.276411 8.864256 39 H 8.628654 7.298802 6.943585 7.075684 7.214171 40 H 6.852792 5.155120 4.629931 4.613450 4.790147 41 H 4.023680 3.825701 2.725092 3.862943 3.818325 42 H 5.547752 6.136479 5.437899 6.176759 6.059782 43 H 5.028744 5.080239 4.700942 5.099462 5.349542 44 H 2.723954 1.091256 2.189300 2.815844 4.227072 45 H 3.301493 1.091359 2.177626 2.730557 4.176699 46 H 6.078968 4.224999 2.786267 2.169697 1.092385 47 H 6.849020 4.712088 3.515158 2.172001 1.093063 48 H 5.880951 4.241781 2.830724 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297916 6.766873 27 C 4.873189 7.238630 6.555016 10.530687 7.372203 28 C 6.128028 8.531622 7.907973 11.865740 8.752137 29 C 6.579244 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222253 7.968543 12.737740 9.099772 31 C 4.533177 6.860410 6.616168 11.497046 7.771502 32 H 6.762815 7.931659 7.047672 8.894235 7.142132 33 H 5.733412 7.629117 7.224376 11.296847 8.087427 34 H 2.433856 4.184538 3.169450 7.105949 3.781331 35 H 2.119229 4.263437 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829291 2.742230 2.729809 4.583454 2.163039 38 H 6.867091 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034317 2.687010 4.593497 2.152080 41 H 4.889795 7.134984 6.275431 9.765560 6.905903 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783565 8.671075 13.632541 9.877079 44 H 3.385065 5.144572 5.013275 9.890843 6.134808 45 H 2.553283 3.924049 3.538632 8.137548 4.485996 46 H 2.767199 4.798650 4.189571 8.574602 5.085538 47 H 2.690895 4.482727 4.394984 9.433024 5.580774 48 H 3.436289 5.707282 5.403940 10.242491 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081602 9.037362 7.929036 6.717920 27 C 8.704116 9.612669 9.368725 8.147022 7.061721 28 C 10.087425 10.996189 10.727834 9.484150 8.423178 29 C 10.850232 11.858676 11.716589 10.527369 9.385013 30 C 10.333487 11.441874 11.462633 10.367932 9.136649 31 C 8.979493 10.111668 10.193814 9.151512 7.888627 32 H 7.913708 8.364051 8.099001 7.338868 6.830118 33 H 9.102876 10.067581 10.128234 9.226193 8.169189 34 H 5.111070 6.005546 5.852685 4.735868 3.543504 35 H 6.804323 8.074475 8.403945 7.546633 6.171402 36 H 2.932413 4.252805 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255297 9.049234 8.674144 7.400714 6.416708 42 H 11.927482 12.924909 12.753910 11.544066 10.423578 43 H 11.064546 12.225136 12.328828 11.279845 10.015879 44 H 7.099242 8.258193 8.572065 7.795137 6.558497 45 H 5.426107 6.528211 6.829024 6.110362 4.919285 46 H 6.442520 7.429532 7.308336 6.150651 4.920405 47 H 6.778744 7.934585 8.089217 7.123599 5.811793 48 H 7.832749 8.935561 8.935737 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641977 5.633964 6.461300 7.226152 7.233163 33 H 3.159567 3.675712 4.089437 4.089957 3.621206 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302341 8.314802 9.602633 10.032605 9.217937 37 H 8.342182 9.147971 10.518386 11.167568 10.526385 38 H 10.059774 10.636404 12.022198 12.855333 12.392434 39 H 8.152413 8.185661 9.468493 10.604078 10.586470 40 H 5.899035 6.126376 7.465018 8.475711 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987088 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435485 46 H 3.324068 3.654136 4.734219 5.439199 5.222371 47 H 4.008188 4.727352 5.639127 5.959720 5.405587 48 H 2.666690 3.192149 3.927893 4.235057 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119215 4.162229 0.000000 34 H 4.435809 5.012589 4.964652 0.000000 35 H 2.833296 7.123865 4.786845 3.481434 0.000000 36 H 7.858160 8.734132 8.552675 5.226872 5.206687 37 H 9.148978 8.367991 9.279046 5.639154 6.817559 38 H 11.046151 9.117414 10.907641 7.028892 8.943164 39 H 9.447331 7.395257 9.501436 5.023912 8.084838 40 H 7.130741 6.469595 7.582242 2.759450 5.630026 41 H 3.369485 5.291268 4.230526 3.170955 4.522796 42 H 3.390732 8.010145 4.857142 6.933382 6.064861 43 H 2.136296 8.022640 4.128642 6.557717 4.576865 44 H 2.807657 5.154800 2.684985 3.642346 2.563059 45 H 4.106986 4.595867 3.790692 2.555958 3.020455 46 H 4.248093 7.417255 6.255335 2.653778 3.062839 47 H 4.428315 8.595657 6.840210 3.884644 2.513979 48 H 3.064998 7.890095 5.743609 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313140 0.000000 38 H 4.713088 2.457439 0.000000 39 H 6.301826 4.959450 4.305411 0.000000 40 H 4.762708 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809943 10.094671 7.337684 5.436641 42 H 11.095402 12.250697 13.926897 11.579331 9.493998 43 H 9.730044 11.174309 13.144510 11.550557 9.240089 44 H 6.035831 7.110407 9.065772 8.310221 6.115986 45 H 4.829714 5.526732 7.346553 6.682417 4.607623 46 H 5.809674 6.878669 8.454960 6.376969 4.040925 47 H 5.372870 6.965423 8.864075 7.541862 5.154627 48 H 6.703384 8.112800 9.924999 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987245 4.531877 0.000000 45 H 4.567291 7.200092 6.086205 1.772392 0.000000 46 H 3.494977 6.393853 6.057146 4.767438 4.407280 47 H 4.896814 6.873346 5.984929 4.911371 4.822661 48 H 3.556670 5.131634 4.543201 4.416432 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498036517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000019 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2458 1407. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 0.000000062 -0.000000025 2 9 0.000000155 0.000000717 0.000000349 3 9 0.000000074 0.000000826 0.000000181 4 8 0.000000000 0.000000169 -0.000000245 5 7 0.000000209 0.000000024 0.000000473 6 7 0.000000284 -0.000000322 0.000000607 7 7 0.000000178 -0.000000035 0.000000781 8 7 -0.000000097 -0.000000030 -0.000000207 9 7 -0.000000485 -0.000001425 -0.000000797 10 6 0.000000301 -0.000000328 0.000000453 11 6 0.000000411 0.000000193 0.000000643 12 6 0.000000280 0.000000086 0.000000307 13 6 0.000000148 0.000000314 0.000000203 14 6 0.000000025 0.000000197 -0.000000029 15 6 -0.000000165 0.000000505 -0.000000233 16 6 -0.000000127 0.000000041 -0.000000192 17 6 -0.000000094 -0.000000165 -0.000000343 18 6 -0.000000188 -0.000000450 -0.000000089 19 6 -0.000000110 -0.000001458 -0.000000428 20 6 -0.000000206 -0.000000517 -0.000000402 21 6 -0.000000254 -0.000000766 -0.000000526 22 6 -0.000000409 -0.000000927 -0.000000457 23 6 -0.000000426 -0.000000969 -0.000000593 24 6 -0.000000362 -0.000000769 -0.000000798 25 6 -0.000000281 -0.000000547 -0.000000430 26 6 0.000000226 0.000000484 0.000000201 27 6 0.000000148 0.000000511 0.000000117 28 6 0.000000103 0.000000795 0.000000155 29 6 0.000000253 0.000000962 0.000000390 30 6 0.000000252 0.000000923 0.000000428 31 6 0.000000123 0.000000781 0.000000174 32 1 0.000000297 -0.000000453 0.000000631 33 1 0.000000390 0.000000303 0.000000776 34 1 -0.000000125 -0.000000059 0.000000068 35 1 0.000000079 0.000000501 0.000000076 36 1 -0.000000134 -0.000000357 -0.000000278 37 1 -0.000000168 -0.000000767 -0.000000303 38 1 -0.000000271 -0.000001190 -0.000000444 39 1 -0.000000300 -0.000000857 -0.000000600 40 1 -0.000000232 -0.000000438 -0.000000429 41 1 0.000000024 0.000000402 0.000000076 42 1 0.000000256 0.000001132 0.000000431 43 1 0.000000298 0.000001077 0.000000516 44 1 0.000000244 0.000000195 0.000000455 45 1 0.000000109 -0.000000023 0.000000337 46 1 -0.000000145 0.000000413 -0.000000364 47 1 -0.000000157 0.000000543 -0.000000393 48 1 -0.000000076 0.000000696 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001458 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000056 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= -2.73D-11 DEPred=-7.82D-12 R= 3.49D+00 Trust test= 3.49D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00220 0.00275 0.00302 0.00393 0.00522 Eigenvalues --- 0.00812 0.00945 0.01294 0.01424 0.01620 Eigenvalues --- 0.01793 0.01892 0.02047 0.02060 0.02067 Eigenvalues --- 0.02129 0.02140 0.02169 0.02176 0.02181 Eigenvalues --- 0.02189 0.02202 0.02211 0.02215 0.02229 Eigenvalues --- 0.02236 0.02255 0.02262 0.02298 0.02413 Eigenvalues --- 0.02441 0.02488 0.03088 0.04553 0.04668 Eigenvalues --- 0.04850 0.05105 0.05462 0.05550 0.05588 Eigenvalues --- 0.05769 0.05933 0.06012 0.06657 0.07080 Eigenvalues --- 0.07386 0.08442 0.08606 0.09756 0.12596 Eigenvalues --- 0.14970 0.15410 0.15814 0.15914 0.15937 Eigenvalues --- 0.15997 0.15999 0.16003 0.16008 0.16012 Eigenvalues --- 0.16020 0.16076 0.16130 0.16887 0.18597 Eigenvalues --- 0.19009 0.19352 0.20516 0.21953 0.22029 Eigenvalues --- 0.22452 0.22824 0.22895 0.23338 0.23750 Eigenvalues --- 0.24073 0.24487 0.24717 0.24847 0.24979 Eigenvalues --- 0.25052 0.25123 0.25654 0.25836 0.26901 Eigenvalues --- 0.27356 0.27826 0.29236 0.29406 0.30802 Eigenvalues --- 0.32353 0.33563 0.34436 0.34446 0.34543 Eigenvalues --- 0.34603 0.34690 0.34784 0.34905 0.35329 Eigenvalues --- 0.35414 0.35450 0.35482 0.35494 0.35499 Eigenvalues --- 0.35681 0.35890 0.35967 0.36443 0.36879 Eigenvalues --- 0.39252 0.40208 0.40969 0.41776 0.42304 Eigenvalues --- 0.43070 0.43972 0.45362 0.45463 0.46533 Eigenvalues --- 0.46656 0.46810 0.46954 0.47527 0.47547 Eigenvalues --- 0.47981 0.48186 0.49671 0.51268 0.52174 Eigenvalues --- 0.52369 0.53886 0.54336 0.56285 0.59144 Eigenvalues --- 0.62675 0.68045 1.25907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.24733104D-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= 2.19524088D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 -0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00001 0.00001 3.11691 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00002 0.00002 -1.56631 D15 2.57043 0.00000 0.00000 0.00002 0.00002 2.57045 D16 0.53112 0.00000 0.00000 0.00002 0.00002 0.53115 D17 1.54005 0.00000 0.00000 0.00002 0.00002 1.54007 D18 -0.60638 0.00000 0.00000 0.00003 0.00003 -0.60635 D19 -2.64568 0.00000 0.00000 0.00003 0.00003 -2.64565 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00001 -0.00001 -3.12401 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 0.00000 0.00000 0.00001 0.00001 0.91815 D31 3.03379 -0.00000 0.00000 0.00001 0.00001 3.03380 D32 -1.13545 0.00000 0.00000 0.00001 0.00001 -1.13544 D33 3.04830 0.00000 0.00000 0.00001 0.00001 3.04831 D34 -1.11923 -0.00000 0.00000 0.00001 0.00001 -1.11923 D35 0.99471 0.00000 0.00000 0.00001 0.00001 0.99472 D36 -1.14767 0.00000 0.00000 0.00001 0.00001 -1.14766 D37 0.96798 -0.00000 0.00000 0.00001 0.00001 0.96799 D38 3.08192 0.00000 0.00000 0.00001 0.00001 3.08193 D39 -1.05376 0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07601 D41 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 0.00000 0.00000 1.01136 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 -0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05315 0.00000 0.00000 0.00000 0.00000 3.05315 D60 3.08550 -0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98859 -0.00000 0.00000 -0.00000 -0.00000 0.98859 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00000 -0.00000 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 D66 1.34241 0.00000 0.00000 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0.00000 3.14088 D85 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11634 0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.407056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964716 7.977466 6.695196 2 9 0 -2.003127 10.812768 2.790485 3 9 0 2.382345 9.359626 -0.049466 4 8 0 1.084529 8.430850 4.470816 5 7 0 1.112609 11.208236 5.094551 6 7 0 2.114130 10.936096 5.958467 7 7 0 2.699013 12.629243 4.575611 8 7 0 -0.487528 7.380553 6.491535 9 7 0 3.764018 4.202895 11.977357 10 6 0 3.038406 11.812940 5.606683 11 6 0 1.479335 12.215180 4.279711 12 6 0 -0.110888 10.438681 5.110350 13 6 0 -0.054230 9.196516 4.177880 14 6 0 -1.351265 8.341289 4.376550 15 6 0 -1.364425 7.115298 3.453919 16 6 0 -1.472843 7.893715 5.807504 17 6 0 -2.182966 7.278229 8.052157 18 6 0 -0.862868 7.032148 7.771470 19 6 0 2.980632 4.685572 11.266070 20 6 0 0.124825 6.437174 8.682566 21 6 0 -0.109503 6.367925 10.064139 22 6 0 0.820643 5.792480 10.914131 23 6 0 2.016761 5.277906 10.392552 24 6 0 2.266444 5.349227 9.015127 25 6 0 1.326671 5.924052 8.173671 26 6 0 0.066396 9.648061 2.726280 27 6 0 1.183175 9.291833 1.968387 28 6 0 1.294984 9.718867 0.653796 29 6 0 0.327571 10.500712 0.041348 30 6 0 -0.791194 10.863462 0.784799 31 6 0 -0.900684 10.436256 2.098350 32 1 0 3.989777 11.868485 6.118693 33 1 0 0.834705 12.611540 3.507650 34 1 0 0.911039 7.992839 5.326937 35 1 0 -2.211544 8.973720 4.140458 36 1 0 -2.733150 7.070306 8.958604 37 1 0 -1.019363 6.782855 10.485362 38 1 0 0.631909 5.746217 11.981253 39 1 0 3.191823 4.951958 8.611897 40 1 0 1.515525 5.972913 7.107173 41 1 0 1.958841 8.682248 2.414589 42 1 0 0.449157 10.815776 -0.988874 43 1 0 -1.580373 11.473013 0.358547 44 1 0 -0.939879 11.089996 4.828564 45 1 0 -0.258176 10.114516 6.141992 46 1 0 -0.481606 6.497540 3.633674 47 1 0 -2.257019 6.511264 3.636141 48 1 0 -1.367276 7.422568 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920402 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642177 4.246253 4.793736 0.000000 5 N 5.442841 3.895243 5.611639 2.846701 0.000000 6 N 5.923761 5.196453 6.217110 3.090217 1.350354 7 N 7.629515 5.347557 5.672919 4.499338 2.192085 8 N 2.556217 5.270190 7.411989 2.767271 4.377574 9 N 9.350106 12.702322 13.158471 9.022384 10.172403 10 C 7.206469 5.860748 6.200096 4.067722 2.082461 11 C 6.598665 4.038823 5.264161 3.809665 1.346250 12 C 4.088234 3.016999 5.831318 2.422687 1.445478 13 C 4.036569 2.887098 4.882003 1.403149 2.499763 14 C 2.848107 3.008112 5.879326 2.439262 3.847802 15 C 3.716200 3.810430 5.599018 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341175 9.529458 4.983077 5.920574 18 C 2.543572 6.356374 8.781549 4.079588 5.339299 19 C 8.190032 11.585160 12.257491 7.987352 9.171821 20 C 3.983391 7.641375 9.480797 4.757584 6.050834 21 C 4.700281 8.732038 10.837186 6.080019 7.044074 22 C 6.074745 9.958443 11.634600 6.967563 7.955072 23 C 6.765588 10.226711 11.217390 6.773261 8.003444 24 C 6.297202 9.318030 9.912799 5.616412 7.143545 25 C 4.981807 7.997862 8.974274 4.478147 6.119592 26 C 5.266006 2.375624 3.626511 2.358306 3.022816 27 C 6.424584 3.625135 2.348262 2.648240 3.667490 28 C 7.594474 4.079165 1.343870 4.033971 4.687406 29 C 7.840894 3.617635 2.352110 4.947474 5.162532 30 C 6.927190 2.343956 3.609552 4.798194 4.724118 31 C 5.606859 1.355062 4.068234 3.686640 3.691412 32 H 7.989828 6.935877 6.850138 4.793046 3.124562 33 H 6.787540 3.435578 5.061937 4.297472 2.136527 34 H 4.110213 4.783091 5.739213 0.977188 3.230080 35 H 2.843673 2.290844 6.229623 3.356775 4.117444 36 H 2.449404 7.251528 10.609176 6.046982 6.844212 37 H 4.424574 8.741803 11.366352 6.581566 7.293157 38 H 6.771750 10.820517 12.683019 7.988666 8.802920 39 H 7.122529 9.758352 9.752025 5.804474 7.472340 40 H 4.925497 7.378272 7.964840 3.630094 5.623308 41 H 6.562144 4.514155 2.590321 2.248487 3.778746 42 H 8.874428 4.505248 2.596166 5.991643 6.132068 43 H 7.368065 2.555185 4.509546 5.767774 5.454539 44 H 4.155974 2.315409 6.150327 3.361141 2.073025 45 H 3.492617 3.842526 6.773210 2.725879 2.042648 46 H 4.210574 4.652654 5.473506 2.625124 5.183275 47 H 3.465314 4.391189 6.574235 3.943023 5.961786 48 H 4.611171 3.470753 4.882392 3.360702 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437868 6.432227 0.000000 9 N 9.180695 11.266029 7.633309 0.000000 10 C 1.321701 1.358178 5.732471 9.951120 0.000000 11 C 2.203915 1.321597 5.668715 11.343291 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301275 4.418388 2.972955 10.017340 4.295527 14 C 4.609170 5.901773 2.478349 10.053094 5.730166 15 C 5.742091 6.940699 3.172761 10.364941 6.788752 16 C 4.705874 6.430176 1.304637 8.894602 5.979299 17 C 6.019017 8.034515 2.306626 7.760895 7.335303 18 C 5.233575 7.363965 1.378587 6.863107 6.539282 19 C 8.245637 10.389585 6.487468 1.163013 9.101174 20 C 5.623020 7.863539 2.462835 5.393642 6.844623 21 C 6.532173 8.787253 3.732536 4.832383 7.708854 22 C 7.258685 9.510333 4.877771 3.510084 8.326669 23 C 7.189278 9.399172 5.090238 2.592328 8.164249 24 C 6.370202 8.537860 4.251960 3.511639 7.347993 25 C 5.536047 7.732331 2.870940 4.834363 6.648193 26 C 4.037237 4.386131 4.430075 11.353619 4.670789 27 C 4.414863 4.498187 5.186820 11.521177 4.799486 28 C 5.503833 5.081556 6.536378 12.835307 5.652942 29 C 6.196261 5.542014 7.211427 13.926233 6.327995 30 C 5.934056 5.446997 6.692511 13.798060 6.230402 31 C 4.923357 4.889155 5.367316 12.578116 5.451614 32 H 2.100731 2.150797 6.350338 9.650709 1.081825 33 H 3.232730 2.148603 6.165638 12.289106 3.146427 34 H 3.241762 5.025693 1.920200 8.168919 4.381452 35 H 5.086013 6.137245 3.322344 10.949205 6.145971 36 H 6.887764 8.923049 3.350449 7.716742 8.187723 37 H 6.896446 9.106686 4.073174 5.635866 8.097453 38 H 8.087384 10.319521 5.836198 3.491699 9.123130 39 H 6.634156 8.687644 4.891997 3.494971 7.491857 40 H 5.129429 7.219153 2.524417 5.648662 6.219047 41 H 4.202739 4.560333 4.929565 10.713067 4.599582 42 H 7.145079 6.270088 8.284603 14.927881 7.155412 43 H 6.730285 6.118304 7.453595 14.711012 6.999401 44 H 3.259960 3.959141 4.090239 10.984718 4.117629 45 H 2.517244 4.185973 2.765742 9.229127 3.746820 46 H 5.642986 6.971468 2.991173 9.638868 6.673585 47 H 6.639223 7.929346 3.469875 10.543117 7.748053 48 H 6.090158 6.953732 4.180071 11.327871 6.995300 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387407 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897263 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969478 2.522980 1.504239 2.481340 17 C 7.212300 4.789174 4.818855 3.915598 4.673365 18 C 6.673988 4.387653 4.272267 3.671221 4.347380 19 C 10.380660 8.974890 8.933165 8.921608 9.263519 20 C 7.389532 5.369204 5.285662 4.934194 5.478728 21 C 8.377017 6.411793 6.530852 6.146935 6.769667 22 C 9.257455 7.492584 7.598022 7.345310 7.885374 23 C 9.261826 7.685191 7.633259 7.544547 7.934295 24 C 8.377650 6.841165 6.601978 6.599746 6.872354 25 C 7.400306 5.642020 5.346237 5.237605 5.562114 26 C 3.316572 2.517995 1.524988 2.537874 2.998599 27 C 3.738434 3.586334 2.534189 3.623005 3.665294 28 C 4.405999 4.728158 3.809514 4.770665 4.657437 29 C 4.714837 5.088308 4.354032 5.125970 5.096030 30 C 4.381422 4.399278 3.851601 4.424445 4.636975 31 C 3.686109 3.113828 2.564739 3.127635 3.616820 32 H 3.131193 4.458312 5.221126 6.633468 7.639455 33 H 1.081077 2.860788 3.591908 4.875294 5.920113 34 H 4.387233 2.659585 1.923776 2.478442 3.075063 35 H 4.914168 2.738532 2.169111 1.093521 2.154688 36 H 8.130609 5.747284 5.878155 4.951790 5.672476 37 H 8.617641 6.563623 6.822138 6.313197 7.047749 38 H 10.093531 8.353460 8.559672 8.276406 8.864263 39 H 8.628722 7.298826 6.943604 7.075689 7.214164 40 H 6.852864 5.155153 4.629956 4.613457 4.790137 41 H 4.023707 3.825698 2.725091 3.862945 3.818329 42 H 5.547756 6.136480 5.437900 6.176761 6.059788 43 H 5.028733 5.080242 4.700942 5.099464 5.349546 44 H 2.723945 1.091256 2.189299 2.815838 4.227069 45 H 3.301489 1.091359 2.177626 2.730561 4.176701 46 H 6.078986 4.224997 2.786267 2.169696 1.092385 47 H 6.849028 4.712088 3.515158 2.172001 1.093063 48 H 5.880963 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406814 3.774561 2.452480 2.424804 23 C 6.327911 5.207345 4.270796 1.429315 2.801317 24 C 5.544865 4.944250 3.764505 2.453008 2.425027 25 C 4.161201 3.763789 2.486709 3.719187 1.402391 26 C 3.865349 6.248255 5.758513 10.297917 6.766872 27 C 4.873190 7.238630 6.555016 10.530689 7.372203 28 C 6.128029 8.531623 7.907974 11.865742 8.752138 29 C 6.579246 8.992233 8.555867 12.917003 9.551130 30 C 5.874658 8.222251 7.968543 12.737741 9.099771 31 C 4.533178 6.860407 6.616167 11.497046 7.771500 32 H 6.762828 7.931675 7.047693 8.894274 7.142159 33 H 5.733409 7.629095 7.224370 11.296860 8.087427 34 H 2.433858 4.184538 3.169450 7.105950 3.781332 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829286 2.742235 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186894 5.883298 4.634008 2.675855 3.408422 40 H 3.782718 4.034312 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765562 6.905904 42 H 7.643512 10.058954 9.632283 13.934541 10.621398 43 H 6.520282 8.783562 8.671074 13.632542 9.877078 44 H 3.385053 5.144549 5.013257 9.890831 6.134792 45 H 2.553282 3.924036 3.538621 8.137535 4.485983 46 H 2.767200 4.798656 4.189573 8.574602 5.085540 47 H 2.690896 4.482735 4.394988 9.433024 5.580777 48 H 3.436289 5.707287 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039553 9.081591 9.037362 7.929047 6.717932 27 C 8.704106 9.612661 9.368726 8.147034 7.061734 28 C 10.087415 10.996180 10.727836 9.484163 8.423191 29 C 10.850221 11.858667 11.716590 10.527380 9.385025 30 C 10.333475 11.441864 11.462633 10.367943 9.136660 31 C 8.979481 10.111657 10.193814 9.151522 7.888638 32 H 7.913710 8.364058 8.099036 7.338932 6.830179 33 H 9.102846 10.067559 10.128244 9.226232 8.169228 34 H 5.111060 6.005538 5.852686 4.735879 3.543518 35 H 6.804318 8.074471 8.403944 7.546636 6.171405 36 H 2.932417 4.252807 5.275468 5.287839 4.290940 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410170 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255287 9.049225 8.674146 7.400727 6.416722 42 H 11.927472 12.924900 12.753911 11.544078 10.423590 43 H 11.064534 12.225125 12.328827 11.279855 10.015889 44 H 7.099206 8.258162 8.572051 7.795142 6.558503 45 H 5.426074 6.528181 6.829011 6.110367 4.919293 46 H 6.442526 7.429537 7.308336 6.150646 4.920399 47 H 6.778755 7.934594 8.089218 7.123590 5.811783 48 H 7.832752 8.935564 8.935737 7.822558 6.540409 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641956 5.633932 6.461258 7.226111 7.233130 33 H 3.159596 3.675760 4.089485 4.089991 3.621221 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302338 8.314801 9.602633 10.032605 9.217935 37 H 8.342160 9.147951 10.518367 11.167547 10.526364 38 H 10.059758 10.636390 12.022184 12.855317 12.392418 39 H 8.152433 8.185683 9.468515 10.604099 10.586490 40 H 5.899060 6.126402 7.465044 8.475734 8.319305 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740687 3.990158 4.929836 4.987096 4.052834 45 H 3.462661 4.491468 5.717441 6.140856 5.435490 46 H 3.324072 3.654142 4.734225 5.439205 5.222376 47 H 4.008191 4.727357 5.639133 5.959726 5.405593 48 H 2.666694 3.192154 3.927900 4.235063 3.846773 31 32 33 34 35 31 C 0.000000 32 H 6.490843 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012597 4.964679 0.000000 35 H 2.833296 7.123865 4.786838 3.481434 0.000000 36 H 7.858157 8.734149 8.552647 5.226872 5.206687 37 H 9.148955 8.367969 9.278987 5.639136 6.817550 38 H 11.046134 9.117404 10.907600 7.028879 8.943158 39 H 9.447350 7.395345 9.501502 5.023931 8.084844 40 H 7.130764 6.469681 7.582311 2.759482 5.630033 41 H 3.369485 5.291237 4.230578 3.170954 4.522796 42 H 3.390732 8.010099 4.857174 6.933382 6.064862 43 H 2.136295 8.022609 4.128644 6.557717 4.576865 44 H 2.807665 5.154801 2.684969 3.642342 2.563054 45 H 4.106991 4.595874 3.790684 2.555953 3.020463 46 H 4.248097 7.417252 6.255362 2.653775 3.062839 47 H 4.428319 8.595658 6.840222 3.884642 2.513980 48 H 3.065002 7.890085 5.743632 3.748582 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313154 0.000000 38 H 4.713093 2.457440 0.000000 39 H 6.301818 4.959450 4.305412 0.000000 40 H 4.762699 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809925 10.094657 7.337707 5.436669 42 H 11.095402 12.250677 13.926882 11.579351 9.494021 43 H 9.730042 11.174287 13.144493 11.550575 9.240110 44 H 6.035806 7.110354 9.065730 8.310239 6.116011 45 H 4.829701 5.526683 7.346513 6.682434 4.607652 46 H 5.809681 6.878679 8.454968 6.376959 4.040911 47 H 5.372880 6.965441 8.864090 7.541847 5.154606 48 H 6.703390 8.112805 9.925003 8.087712 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987253 4.531886 0.000000 45 H 4.567285 7.200093 6.086211 1.772392 0.000000 46 H 3.494982 6.393859 6.057151 4.767434 4.407278 47 H 4.896819 6.873353 5.984934 4.911366 4.822664 48 H 3.556674 5.131641 4.543207 4.416433 4.737037 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296767 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495835332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000025 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3254 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1359 715. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 0.000000061 -0.000000082 2 9 0.000000310 0.000000649 0.000000415 3 9 0.000000150 0.000000786 0.000000133 4 8 0.000000021 0.000000043 0.000000047 5 7 0.000000275 -0.000000054 0.000000615 6 7 0.000000103 -0.000000118 0.000000376 7 7 0.000000555 -0.000000008 0.000000742 8 7 -0.000000097 -0.000000147 -0.000000278 9 7 -0.000000445 -0.000001476 -0.000000755 10 6 0.000000255 -0.000000322 0.000000634 11 6 0.000000230 -0.000000006 0.000000647 12 6 0.000000212 0.000000145 0.000000304 13 6 0.000000051 0.000000280 0.000000046 14 6 -0.000000008 0.000000298 -0.000000074 15 6 -0.000000101 0.000000570 -0.000000258 16 6 -0.000000076 0.000000123 -0.000000053 17 6 -0.000000187 -0.000000253 -0.000000227 18 6 -0.000000115 -0.000000222 -0.000000315 19 6 -0.000000460 -0.000001187 -0.000000748 20 6 -0.000000201 -0.000000564 -0.000000416 21 6 -0.000000201 -0.000000799 -0.000000314 22 6 -0.000000229 -0.000001065 -0.000000510 23 6 -0.000000301 -0.000001055 -0.000000566 24 6 -0.000000293 -0.000000806 -0.000000432 25 6 -0.000000251 -0.000000567 -0.000000464 26 6 0.000000073 0.000000540 0.000000145 27 6 0.000000050 0.000000554 0.000000194 28 6 0.000000135 0.000000760 0.000000244 29 6 0.000000240 0.000000974 0.000000310 30 6 0.000000197 0.000000940 0.000000474 31 6 0.000000176 0.000000656 0.000000400 32 1 0.000000294 -0.000000425 0.000000625 33 1 0.000000370 0.000000337 0.000000697 34 1 -0.000000015 -0.000000049 -0.000000068 35 1 0.000000051 0.000000473 0.000000049 36 1 -0.000000195 -0.000000365 -0.000000275 37 1 -0.000000209 -0.000000798 -0.000000314 38 1 -0.000000309 -0.000001200 -0.000000520 39 1 -0.000000352 -0.000000792 -0.000000624 40 1 -0.000000219 -0.000000386 -0.000000456 41 1 0.000000015 0.000000411 0.000000024 42 1 0.000000250 0.000001148 0.000000386 43 1 0.000000294 0.000001088 0.000000497 44 1 0.000000221 0.000000252 0.000000461 45 1 0.000000138 -0.000000081 0.000000237 46 1 -0.000000167 0.000000403 -0.000000366 47 1 -0.000000161 0.000000560 -0.000000377 48 1 -0.000000074 0.000000696 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001476 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000046 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 DE= -5.46D-12 DEPred=-1.41D-11 R= 3.88D-01 Trust test= 3.88D-01 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00220 0.00254 0.00315 0.00386 0.00573 Eigenvalues --- 0.00802 0.00939 0.01283 0.01441 0.01622 Eigenvalues --- 0.01793 0.01891 0.02046 0.02061 0.02068 Eigenvalues --- 0.02129 0.02139 0.02168 0.02175 0.02182 Eigenvalues --- 0.02190 0.02202 0.02212 0.02216 0.02229 Eigenvalues --- 0.02236 0.02255 0.02262 0.02294 0.02414 Eigenvalues --- 0.02441 0.02488 0.03083 0.04550 0.04663 Eigenvalues --- 0.04875 0.05113 0.05463 0.05543 0.05587 Eigenvalues --- 0.05792 0.05975 0.06013 0.06663 0.07112 Eigenvalues --- 0.07298 0.08448 0.08613 0.09756 0.12609 Eigenvalues --- 0.15010 0.15425 0.15778 0.15897 0.15937 Eigenvalues --- 0.15996 0.15999 0.16003 0.16008 0.16011 Eigenvalues --- 0.16020 0.16077 0.16131 0.16904 0.18495 Eigenvalues --- 0.18972 0.19340 0.20598 0.21990 0.22022 Eigenvalues --- 0.22352 0.22796 0.22913 0.23345 0.23753 Eigenvalues --- 0.24088 0.24440 0.24720 0.24852 0.24978 Eigenvalues --- 0.25057 0.25129 0.25646 0.25829 0.26863 Eigenvalues --- 0.27341 0.27819 0.29261 0.29424 0.30847 Eigenvalues --- 0.32326 0.33544 0.34444 0.34454 0.34543 Eigenvalues --- 0.34626 0.34682 0.34784 0.34916 0.35330 Eigenvalues --- 0.35413 0.35450 0.35478 0.35493 0.35504 Eigenvalues --- 0.35681 0.35896 0.35965 0.36457 0.36813 Eigenvalues --- 0.39248 0.40191 0.40848 0.41740 0.42310 Eigenvalues --- 0.43087 0.43762 0.45370 0.45661 0.46514 Eigenvalues --- 0.46622 0.46801 0.46910 0.47515 0.47537 Eigenvalues --- 0.47978 0.48200 0.49853 0.51239 0.51971 Eigenvalues --- 0.52415 0.53823 0.54249 0.56227 0.59202 Eigenvalues --- 0.62806 0.67968 1.25892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.66014002D-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= 2.20296138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11691 -0.00000 0.00000 -0.00001 -0.00001 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 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-0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.377519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977466 6.695198 2 9 0 -2.003128 10.812773 2.790486 3 9 0 2.382332 9.359612 -0.049473 4 8 0 1.084527 8.430858 4.470819 5 7 0 1.112614 11.208236 5.094552 6 7 0 2.114116 10.936106 5.958493 7 7 0 2.699044 12.629213 4.575608 8 7 0 -0.487527 7.380562 6.491538 9 7 0 3.764024 4.202899 11.977353 10 6 0 3.038408 11.812932 5.606708 11 6 0 1.479367 12.215157 4.279695 12 6 0 -0.110890 10.438692 5.110345 13 6 0 -0.054232 9.196522 4.177880 14 6 0 -1.351267 8.341297 4.376553 15 6 0 -1.364430 7.115304 3.453924 16 6 0 -1.472843 7.893723 5.807508 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862868 7.032152 7.771471 19 6 0 2.980637 4.685577 11.266067 20 6 0 0.124826 6.437177 8.682566 21 6 0 -0.109517 6.367894 10.064135 22 6 0 0.820631 5.792449 10.914126 23 6 0 2.016765 5.277910 10.392550 24 6 0 2.266462 5.349265 9.015130 25 6 0 1.326687 5.924088 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183167 9.291829 1.968383 28 6 0 1.294974 9.718858 0.653791 29 6 0 0.327561 10.500703 0.041343 30 6 0 -0.791201 10.863459 0.784796 31 6 0 -0.900689 10.436256 2.098349 32 1 0 3.989769 11.868479 6.118735 33 1 0 0.834757 12.611504 3.507611 34 1 0 0.911037 7.992847 5.326939 35 1 0 -2.211546 8.973728 4.140462 36 1 0 -2.733153 7.070300 8.958603 37 1 0 -1.019390 6.782796 10.485357 38 1 0 0.631885 5.746159 11.981245 39 1 0 3.191854 4.952022 8.611901 40 1 0 1.515553 5.972975 7.107180 41 1 0 1.958833 8.682243 2.414585 42 1 0 0.449145 10.815764 -0.988881 43 1 0 -1.580380 11.473009 0.358544 44 1 0 -0.939874 11.090011 4.828553 45 1 0 -0.258185 10.114530 6.141987 46 1 0 -0.481612 6.497546 3.633677 47 1 0 -2.257024 6.511272 3.636148 48 1 0 -1.367282 7.422574 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246251 4.793738 0.000000 5 N 5.442847 3.895248 5.611647 2.846693 0.000000 6 N 5.923752 5.196458 6.217149 3.090226 1.350354 7 N 7.629522 5.347573 5.672916 4.499315 2.192085 8 N 2.556217 5.270190 7.411987 2.767270 4.377569 9 N 9.350106 12.702323 13.158469 9.022383 10.172397 10 C 7.206465 5.860760 6.200129 4.067717 2.082461 11 C 6.598679 4.038836 5.264141 3.809638 1.346250 12 C 4.088243 3.016993 5.831320 2.422687 1.445479 13 C 4.036572 2.887096 4.882004 1.403149 2.499762 14 C 2.848106 3.008110 5.879323 2.439262 3.847801 15 C 3.716194 3.810428 5.599012 2.960092 5.057618 16 C 1.738015 4.231368 7.163479 2.935199 4.263671 17 C 1.715054 6.341179 9.529456 4.983078 5.920579 18 C 2.543572 6.356375 8.781547 4.079587 5.339298 19 C 8.190033 11.585160 12.257489 7.987351 9.171816 20 C 3.983391 7.641377 9.480795 4.757584 6.050833 21 C 4.700281 8.732050 10.837194 6.080029 7.044095 22 C 6.074745 9.958454 11.634607 6.967572 7.955089 23 C 6.765589 10.226712 11.217388 6.773260 8.003440 24 C 6.297204 9.318021 9.912787 5.616400 7.143518 25 C 4.981808 7.997852 8.974262 4.478134 6.119563 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648242 3.667495 28 C 7.594472 4.079165 1.343870 4.033972 4.687415 29 C 7.840893 3.617636 2.352110 4.947475 5.162541 30 C 6.927191 2.343956 3.609553 4.798194 4.724127 31 C 5.606861 1.355061 4.068234 3.686640 3.691419 32 H 7.989817 6.935890 6.850187 4.793046 3.124563 33 H 6.787565 3.435592 5.061881 4.297436 2.136527 34 H 4.110213 4.783089 5.739213 0.977187 3.230072 35 H 2.843673 2.290843 6.229622 3.356775 4.117445 36 H 2.449403 7.251531 10.609174 6.046983 6.844219 37 H 4.424573 8.741825 11.366369 6.581584 7.293199 38 H 6.771749 10.820533 12.683031 7.988679 8.802950 39 H 7.122530 9.758336 9.752004 5.804454 7.472295 40 H 4.925499 7.378252 7.964816 3.630065 5.623254 41 H 6.562142 4.514155 2.590321 2.248489 3.778750 42 H 8.874427 4.505248 2.596166 5.991644 6.132078 43 H 7.368066 2.555185 4.509547 5.767774 5.454548 44 H 4.155995 2.315402 6.150323 3.361141 2.073027 45 H 3.492622 3.842517 6.773213 2.725881 2.042646 46 H 4.210568 4.652652 5.473500 2.625128 5.183273 47 H 3.465305 4.391187 6.574228 3.943026 5.961785 48 H 4.611166 3.470751 4.882384 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432212 0.000000 9 N 9.180683 11.266000 7.633309 0.000000 10 C 1.321701 1.358178 5.732455 9.951092 0.000000 11 C 2.203915 1.321597 5.668706 11.343274 2.086470 12 C 2.432576 3.602784 3.376641 10.052654 3.471741 13 C 3.301283 4.418381 2.972956 10.017341 4.295530 14 C 4.609170 5.901768 2.478350 10.053094 5.730164 15 C 5.742097 6.940691 3.172762 10.364940 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.019006 8.034518 2.306626 7.760896 7.335294 18 C 5.233563 7.363956 1.378586 6.863107 6.539267 19 C 8.245625 10.389557 6.487468 1.163013 9.101147 20 C 5.623008 7.863524 2.462836 5.393642 6.844604 21 C 6.532182 8.787267 3.732539 4.832382 7.708861 22 C 7.258692 9.510341 4.877773 3.510083 8.326670 23 C 7.189265 9.399148 5.090238 2.592328 8.164224 24 C 6.370168 8.537806 4.251958 3.511639 7.347941 25 C 5.536010 7.732280 2.870937 4.834363 6.648142 26 C 4.037258 4.386131 4.430074 11.353619 4.670805 27 C 4.414894 4.498182 5.186818 11.521176 4.799509 28 C 5.503867 5.081558 6.536377 12.835305 5.652972 29 C 6.196291 5.542026 7.211426 13.926232 6.328027 30 C 5.934078 5.447014 6.692510 13.798060 6.230428 31 C 4.923374 4.889166 5.367316 12.578116 5.451633 32 H 2.100731 2.150797 6.350319 9.650672 1.081825 33 H 3.232730 2.148604 6.165631 12.289091 3.146427 34 H 3.241764 5.025670 1.920199 8.168919 4.381441 35 H 5.086012 6.137249 3.322344 10.949205 6.145972 36 H 6.887752 8.923055 3.350449 7.716745 8.187715 37 H 6.896473 9.106727 4.073180 5.635865 8.097482 38 H 8.087404 10.319546 5.836201 3.491699 9.123147 39 H 6.634105 8.687565 4.891993 3.494972 7.491783 40 H 5.129369 7.219073 2.524410 5.648661 6.218971 41 H 4.202773 4.560319 4.929564 10.713065 4.599602 42 H 7.145111 6.270103 8.284601 14.927880 7.155447 43 H 6.730304 6.118326 7.453594 14.711012 6.999427 44 H 3.259955 3.959148 4.090250 10.984731 4.117629 45 H 2.517234 4.185974 2.765748 9.229140 3.746814 46 H 5.642995 6.971453 2.991173 9.638867 6.673584 47 H 6.639225 7.929338 3.469876 10.543117 7.748052 48 H 6.090169 6.953726 4.180072 11.327870 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387396 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897251 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789186 4.818858 3.915598 4.673360 18 C 6.673987 4.387662 4.272270 3.671221 4.347378 19 C 10.380645 8.974898 8.933166 8.921608 9.263518 20 C 7.389527 5.369213 5.285664 4.934194 5.478726 21 C 8.377039 6.411820 6.530865 6.146939 6.769662 22 C 9.257472 7.492608 7.598033 7.345313 7.885370 23 C 9.261814 7.685199 7.633261 7.544548 7.934295 24 C 8.377609 6.841156 6.601969 6.599744 6.872357 25 C 7.400266 5.642009 5.346227 5.237602 5.562118 26 C 3.316562 2.517995 1.524987 2.537873 2.998596 27 C 3.738414 3.586335 2.534190 3.623003 3.665289 28 C 4.405983 4.728158 3.809514 4.770663 4.657431 29 C 4.714832 5.088307 4.354032 5.125968 5.096024 30 C 4.381425 4.399275 3.851600 4.424443 4.636971 31 C 3.686112 3.113825 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591889 4.875288 5.920095 34 H 4.387211 2.659587 1.923777 2.478442 3.075064 35 H 4.914172 2.738531 2.169111 1.093521 2.154688 36 H 8.130624 5.747297 5.878158 4.951790 5.672470 37 H 8.617690 6.563666 6.822160 6.313205 7.047742 38 H 10.093564 8.353493 8.559689 8.276410 8.864256 39 H 8.628658 7.298805 6.943587 7.075684 7.214170 40 H 6.852796 5.155123 4.629933 4.613451 4.790146 41 H 4.023680 3.825701 2.725092 3.862943 3.818324 42 H 5.547752 6.136479 5.437899 6.176759 6.059783 43 H 5.028743 5.080239 4.700941 5.099462 5.349543 44 H 2.723954 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091358 2.177625 2.730557 4.176699 46 H 6.078968 4.224999 2.786267 2.169697 1.092385 47 H 6.849020 4.712088 3.515158 2.172001 1.093063 48 H 5.880951 4.241781 2.830724 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766873 27 C 4.873189 7.238630 6.555016 10.530688 7.372203 28 C 6.128028 8.531622 7.907973 11.865740 8.752137 29 C 6.579244 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222253 7.968543 12.737741 9.099772 31 C 4.533177 6.860410 6.616168 11.497046 7.771502 32 H 6.762815 7.931658 7.047672 8.894237 7.142132 33 H 5.733411 7.629116 7.224376 11.296848 8.087428 34 H 2.433856 4.184538 3.169450 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829291 2.742230 2.729809 4.583455 2.163039 38 H 6.867091 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782715 4.034317 2.687010 4.593497 2.152080 41 H 4.889795 7.134984 6.275431 9.765561 6.905903 42 H 7.643511 10.058954 9.632282 13.934540 10.621398 43 H 6.520281 8.783565 8.671075 13.632542 9.877079 44 H 3.385065 5.144570 5.013274 9.890843 6.134808 45 H 2.553283 3.924048 3.538632 8.137548 4.485996 46 H 2.767199 4.798650 4.189570 8.574601 5.085538 47 H 2.690895 4.482727 4.394984 9.433023 5.580774 48 H 3.436289 5.707283 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039564 9.081601 9.037362 7.929037 6.717921 27 C 8.704116 9.612669 9.368725 8.147023 7.061722 28 C 10.087425 10.996189 10.727834 9.484151 8.423178 29 C 10.850231 11.858676 11.716589 10.527369 9.385014 30 C 10.333486 11.441874 11.462634 10.367933 9.136649 31 C 8.979493 10.111667 10.193814 9.151513 7.888628 32 H 7.913707 8.364051 8.099002 7.338872 6.830122 33 H 9.102876 10.067581 10.128235 9.226195 8.169191 34 H 5.111069 6.005546 5.852686 4.735869 3.543505 35 H 6.804322 8.074475 8.403945 7.546633 6.171402 36 H 2.932413 4.252805 5.275470 5.287845 4.290946 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255296 9.049233 8.674144 7.400715 6.416709 42 H 11.927482 12.924909 12.753910 11.544067 10.423579 43 H 11.064545 12.225136 12.328828 11.279846 10.015879 44 H 7.099240 8.258192 8.572065 7.795139 6.558498 45 H 5.426106 6.528210 6.829024 6.110363 4.919286 46 H 6.442519 7.429531 7.308335 6.150650 4.920404 47 H 6.778744 7.934585 8.089217 7.123597 5.811792 48 H 7.832749 8.935561 8.935736 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641977 5.633964 6.461300 7.226152 7.233162 33 H 3.159566 3.675712 4.089436 4.089956 3.621205 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314801 9.602633 10.032605 9.217936 37 H 8.342181 9.147970 10.518385 11.167567 10.526384 38 H 10.059773 10.636404 12.022198 12.855332 12.392433 39 H 8.152414 8.185663 9.468495 10.604079 10.586472 40 H 5.899036 6.126377 7.465020 8.475712 8.319284 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987089 4.052826 45 H 3.462660 4.491470 5.717443 6.140854 5.435485 46 H 3.324069 3.654136 4.734219 5.439200 5.222372 47 H 4.008188 4.727352 5.639127 5.959720 5.405588 48 H 2.666690 3.192148 3.927893 4.235057 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119214 4.162229 0.000000 34 H 4.435809 5.012589 4.964652 0.000000 35 H 2.833296 7.123865 4.786845 3.481434 0.000000 36 H 7.858160 8.734131 8.552675 5.226872 5.206687 37 H 9.148977 8.367989 9.279044 5.639153 6.817559 38 H 11.046150 9.117412 10.907639 7.028891 8.943163 39 H 9.447332 7.395263 9.501439 5.023914 8.084838 40 H 7.130743 6.469600 7.582246 2.759452 5.630026 41 H 3.369485 5.291269 4.230525 3.170955 4.522796 42 H 3.390732 8.010145 4.857141 6.933382 6.064861 43 H 2.136296 8.022640 4.128641 6.557717 4.576865 44 H 2.807658 5.154800 2.684985 3.642346 2.563059 45 H 4.106986 4.595866 3.790692 2.555958 3.020456 46 H 4.248094 7.417256 6.255335 2.653777 3.062839 47 H 4.428315 8.595657 6.840210 3.884643 2.513979 48 H 3.064998 7.890095 5.743609 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313141 0.000000 38 H 4.713088 2.457439 0.000000 39 H 6.301826 4.959450 4.305412 0.000000 40 H 4.762708 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809942 10.094670 7.337685 5.436643 42 H 11.095402 12.250696 13.926896 11.579332 9.493999 43 H 9.730044 11.174308 13.144509 11.550558 9.240090 44 H 6.035829 7.110405 9.065770 8.310223 6.115989 45 H 4.829713 5.526730 7.346551 6.682419 4.607626 46 H 5.809674 6.878669 8.454960 6.376967 4.040923 47 H 5.372870 6.965424 8.864076 7.541860 5.154626 48 H 6.703384 8.112800 9.924998 8.087715 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987246 4.531878 0.000000 45 H 4.567291 7.200092 6.086205 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896814 6.873346 5.984929 4.911371 4.822661 48 H 3.556669 5.131634 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498095145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000025 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1634 132. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000059 -0.000000025 2 9 0.000000156 0.000000717 0.000000354 3 9 0.000000075 0.000000828 0.000000174 4 8 -0.000000009 0.000000158 -0.000000267 5 7 0.000000225 0.000000079 0.000000451 6 7 0.000000307 -0.000000287 0.000000597 7 7 0.000000102 0.000000043 0.000000669 8 7 -0.000000165 -0.000000010 -0.000000246 9 7 -0.000000456 -0.000001445 -0.000000769 10 6 0.000000283 -0.000000459 0.000000565 11 6 0.000000414 0.000000134 0.000000678 12 6 0.000000309 0.000000044 0.000000309 13 6 0.000000163 0.000000353 0.000000210 14 6 0.000000034 0.000000197 -0.000000013 15 6 -0.000000166 0.000000504 -0.000000229 16 6 -0.000000070 0.000000019 -0.000000185 17 6 -0.000000100 -0.000000160 -0.000000360 18 6 -0.000000171 -0.000000451 -0.000000062 19 6 -0.000000330 -0.000001321 -0.000000631 20 6 -0.000000206 -0.000000506 -0.000000418 21 6 -0.000000233 -0.000000788 -0.000000478 22 6 -0.000000241 -0.000001000 -0.000000520 23 6 -0.000000361 -0.000001009 -0.000000518 24 6 -0.000000404 -0.000000773 -0.000000640 25 6 -0.000000215 -0.000000582 -0.000000408 26 6 0.000000230 0.000000479 0.000000204 27 6 0.000000149 0.000000505 0.000000122 28 6 0.000000099 0.000000788 0.000000159 29 6 0.000000264 0.000000970 0.000000370 30 6 0.000000238 0.000000926 0.000000442 31 6 0.000000116 0.000000782 0.000000157 32 1 0.000000317 -0.000000430 0.000000633 33 1 0.000000418 0.000000294 0.000000783 34 1 -0.000000124 -0.000000064 0.000000101 35 1 0.000000085 0.000000511 0.000000072 36 1 -0.000000138 -0.000000367 -0.000000260 37 1 -0.000000191 -0.000000762 -0.000000307 38 1 -0.000000289 -0.000001188 -0.000000481 39 1 -0.000000333 -0.000000828 -0.000000601 40 1 -0.000000238 -0.000000425 -0.000000441 41 1 0.000000021 0.000000408 0.000000074 42 1 0.000000257 0.000001128 0.000000433 43 1 0.000000299 0.000001076 0.000000517 44 1 0.000000230 0.000000206 0.000000439 45 1 0.000000100 -0.000000006 0.000000332 46 1 -0.000000146 0.000000419 -0.000000365 47 1 -0.000000160 0.000000538 -0.000000395 48 1 -0.000000076 0.000000696 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000048 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= -4.09D-11 DEPred=-1.38D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00221 0.00261 0.00305 0.00390 0.00524 Eigenvalues --- 0.00809 0.00943 0.01297 0.01427 0.01623 Eigenvalues --- 0.01793 0.01894 0.02046 0.02062 0.02068 Eigenvalues --- 0.02129 0.02140 0.02167 0.02175 0.02182 Eigenvalues --- 0.02190 0.02202 0.02212 0.02216 0.02229 Eigenvalues --- 0.02236 0.02255 0.02263 0.02296 0.02412 Eigenvalues --- 0.02441 0.02488 0.03087 0.04557 0.04665 Eigenvalues --- 0.04859 0.05116 0.05466 0.05549 0.05586 Eigenvalues --- 0.05780 0.05935 0.06014 0.06665 0.07099 Eigenvalues --- 0.07376 0.08444 0.08623 0.09761 0.12581 Eigenvalues --- 0.14977 0.15413 0.15815 0.15914 0.15937 Eigenvalues --- 0.15996 0.15999 0.16003 0.16008 0.16011 Eigenvalues --- 0.16020 0.16084 0.16128 0.16885 0.18580 Eigenvalues --- 0.19011 0.19317 0.20560 0.21944 0.22028 Eigenvalues --- 0.22426 0.22762 0.22905 0.23338 0.23742 Eigenvalues --- 0.24063 0.24515 0.24716 0.24828 0.24974 Eigenvalues --- 0.25044 0.25118 0.25655 0.25824 0.26930 Eigenvalues --- 0.27328 0.27893 0.29248 0.29407 0.30833 Eigenvalues --- 0.32365 0.33559 0.34447 0.34448 0.34542 Eigenvalues --- 0.34617 0.34688 0.34785 0.34897 0.35332 Eigenvalues --- 0.35413 0.35450 0.35475 0.35495 0.35501 Eigenvalues --- 0.35683 0.35895 0.35967 0.36462 0.36844 Eigenvalues --- 0.39240 0.40242 0.40822 0.41730 0.42308 Eigenvalues --- 0.43082 0.43934 0.45365 0.45563 0.46542 Eigenvalues --- 0.46654 0.46794 0.46998 0.47503 0.47536 Eigenvalues --- 0.47980 0.48227 0.49707 0.51314 0.52032 Eigenvalues --- 0.52293 0.53819 0.54265 0.56210 0.59173 Eigenvalues --- 0.62715 0.68005 1.25877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.65851774D-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= 2.20514764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.791151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977465 6.695196 2 9 0 -2.003127 10.812770 2.790485 3 9 0 2.382342 9.359622 -0.049467 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208235 5.094552 6 7 0 2.114128 10.936097 5.958473 7 7 0 2.699021 12.629235 4.575610 8 7 0 -0.487528 7.380556 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038408 11.812936 5.606688 11 6 0 1.479343 12.215174 4.279708 12 6 0 -0.110888 10.438684 5.110349 13 6 0 -0.054231 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364428 7.115300 3.453920 16 6 0 -1.472843 7.893717 5.807505 17 6 0 -2.182967 7.278228 8.052157 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109507 6.367915 10.064138 22 6 0 0.820639 5.792471 10.914130 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266450 5.349240 9.015128 25 6 0 1.326676 5.924063 8.173672 26 6 0 0.066395 9.648061 2.726279 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294981 9.718865 0.653795 29 6 0 0.327569 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098349 32 1 0 3.989776 11.868481 6.118702 33 1 0 0.834718 12.611532 3.507642 34 1 0 0.911038 7.992841 5.326938 35 1 0 -2.211545 8.973723 4.140460 36 1 0 -2.733152 7.070303 8.958604 37 1 0 -1.019372 6.782837 10.485360 38 1 0 0.631902 5.746199 11.981250 39 1 0 3.191833 4.951979 8.611898 40 1 0 1.515533 5.972933 7.107175 41 1 0 1.958839 8.682247 2.414588 42 1 0 0.449155 10.815772 -0.988876 43 1 0 -1.580374 11.473012 0.358545 44 1 0 -0.939877 11.090000 4.828561 45 1 0 -0.258179 10.114519 6.141991 46 1 0 -0.481609 6.497542 3.633673 47 1 0 -2.257021 6.511266 3.636144 48 1 0 -1.367280 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642177 4.246253 4.793736 0.000000 5 N 5.442844 3.895246 5.611641 2.846699 0.000000 6 N 5.923761 5.196455 6.217118 3.090219 1.350354 7 N 7.629518 5.347562 5.672918 4.499333 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377572 9 N 9.350106 12.702322 13.158469 9.022383 10.172400 10 C 7.206470 5.860752 6.200102 4.067721 2.082461 11 C 6.598670 4.038827 5.264157 3.809660 1.346250 12 C 4.088237 3.016998 5.831318 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008111 5.879325 2.439262 3.847802 15 C 3.716198 3.810428 5.599017 2.960090 5.057619 16 C 1.738016 4.231369 7.163481 2.935199 4.263673 17 C 1.715054 6.341177 9.529458 4.983077 5.920576 18 C 2.543572 6.356375 8.781548 4.079587 5.339298 19 C 8.190032 11.585160 12.257489 7.987350 9.171818 20 C 3.983391 7.641376 9.480796 4.757584 6.050833 21 C 4.700281 8.732042 10.837187 6.080022 7.044080 22 C 6.074745 9.958447 11.634601 6.967565 7.955076 23 C 6.765588 10.226711 11.217388 6.773260 8.003441 24 C 6.297203 9.318027 9.912794 5.616407 7.143535 25 C 4.981808 7.997859 8.974270 4.478142 6.119582 26 C 5.266007 2.375624 3.626511 2.358306 3.022817 27 C 6.424585 3.625135 2.348262 2.648240 3.667491 28 C 7.594474 4.079165 1.343870 4.033971 4.687409 29 C 7.840895 3.617635 2.352110 4.947474 5.162534 30 C 6.927192 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989827 6.935881 6.850148 4.793046 3.124562 33 H 6.787547 3.435582 5.061925 4.297465 2.136527 34 H 4.110213 4.783091 5.739213 0.977188 3.230077 35 H 2.843673 2.290843 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609175 6.046982 6.844215 37 H 4.424573 8.741810 11.366357 6.581571 7.293169 38 H 6.771749 10.820522 12.683022 7.988669 8.802928 39 H 7.122529 9.758346 9.752017 5.804467 7.472324 40 H 4.925497 7.378266 7.964832 3.630084 5.623290 41 H 6.562144 4.514155 2.590321 2.248487 3.778746 42 H 8.874429 4.505248 2.596165 5.991643 6.132070 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155982 2.315408 6.150326 3.361141 2.073025 45 H 3.492619 3.842525 6.773211 2.725880 2.042647 46 H 4.210573 4.652652 5.473504 2.625124 5.183274 47 H 3.465311 4.391188 6.574234 3.943024 5.961786 48 H 4.611169 3.470751 4.882391 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180690 11.266020 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951110 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052648 3.471741 13 C 3.301277 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894602 5.979297 17 C 6.019015 8.034517 2.306626 7.760895 7.335302 18 C 5.233572 7.363963 1.378587 6.863107 6.539278 19 C 8.245632 10.389575 6.487468 1.163013 9.101165 20 C 5.623016 7.863534 2.462835 5.393642 6.844618 21 C 6.532176 8.787257 3.732536 4.832383 7.708857 22 C 7.258687 9.510335 4.877771 3.510083 8.326669 23 C 7.189272 9.399164 5.090238 2.592328 8.164241 24 C 6.370190 8.537843 4.251959 3.511639 7.347976 25 C 5.536034 7.732315 2.870939 4.834363 6.648177 26 C 4.037242 4.386131 4.430075 11.353618 4.670793 27 C 4.414870 4.498185 5.186819 11.521175 4.799490 28 C 5.503840 5.081556 6.536378 12.835305 5.652948 29 C 6.196268 5.542017 7.211427 13.926231 6.328002 30 C 5.934062 5.447001 6.692510 13.798059 6.230408 31 C 4.923362 4.889158 5.367316 12.578115 5.451619 32 H 2.100731 2.150797 6.350333 9.650697 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241762 5.025687 1.920199 8.168918 4.381449 35 H 5.086013 6.137245 3.322344 10.949205 6.145971 36 H 6.887762 8.923052 3.350449 7.716743 8.187723 37 H 6.896456 9.106699 4.073176 5.635865 8.097463 38 H 8.087390 10.319528 5.836199 3.491699 9.123136 39 H 6.634138 8.687620 4.891995 3.494971 7.491832 40 H 5.129409 7.219129 2.524415 5.648661 6.219023 41 H 4.202746 4.560329 4.929565 10.713065 4.599586 42 H 7.145087 6.270092 8.284602 14.927879 7.155420 43 H 6.730290 6.118310 7.453595 14.711011 6.999407 44 H 3.259959 3.959142 4.090241 10.984720 4.117629 45 H 2.517242 4.185974 2.765743 9.229129 3.746819 46 H 5.642988 6.971463 2.991174 9.638869 6.673583 47 H 6.639223 7.929344 3.469875 10.543117 7.748053 48 H 6.090161 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212304 4.789178 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921608 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377023 6.411800 6.530855 6.146936 6.769666 22 C 9.257459 7.492590 7.598025 7.345311 7.885373 23 C 9.261821 7.685191 7.633259 7.544547 7.934296 24 C 8.377637 6.841160 6.601974 6.599745 6.872355 25 C 7.400293 5.642015 5.346233 5.237604 5.562116 26 C 3.316570 2.517995 1.524988 2.537874 2.998598 27 C 3.738430 3.586334 2.534189 3.623005 3.665293 28 C 4.405996 4.728158 3.809514 4.770665 4.657435 29 C 4.714837 5.088308 4.354032 5.125970 5.096028 30 C 4.381423 4.399278 3.851600 4.424445 4.636973 31 C 3.686111 3.113828 2.564739 3.127635 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639456 33 H 1.081077 2.860788 3.591904 4.875293 5.920109 34 H 4.387227 2.659585 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130614 5.747288 5.878156 4.951790 5.672474 37 H 8.617656 6.563635 6.822144 6.313199 7.047747 38 H 10.093540 8.353469 8.559676 8.276407 8.864261 39 H 8.628702 7.298818 6.943597 7.075687 7.214166 40 H 6.852843 5.155143 4.629948 4.613455 4.790140 41 H 4.023701 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136480 5.437900 6.176761 6.059787 43 H 5.028737 5.080242 4.700942 5.099464 5.349545 44 H 2.723946 1.091256 2.189299 2.815839 4.227070 45 H 3.301489 1.091359 2.177626 2.730560 4.176701 46 H 6.078981 4.224997 2.786266 2.169696 1.092385 47 H 6.849027 4.712089 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248256 5.758513 10.297916 6.766871 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579246 8.992233 8.555867 12.917002 9.551130 30 C 5.874659 8.222253 7.968543 12.737740 9.099771 31 C 4.533178 6.860409 6.616167 11.497045 7.771501 32 H 6.762825 7.931672 7.047688 8.894262 7.142151 33 H 5.733410 7.629100 7.224372 11.296856 8.087426 34 H 2.433857 4.184538 3.169449 7.105949 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867089 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408422 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134984 6.275431 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783564 8.671074 13.632541 9.877078 44 H 3.385057 5.144555 5.013262 9.890833 6.134796 45 H 2.553283 3.924040 3.538624 8.137538 4.485986 46 H 2.767200 4.798655 4.189573 8.574603 5.085540 47 H 2.690895 4.482732 4.394987 9.433024 5.580776 48 H 3.436289 5.707286 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081594 9.037361 7.929043 6.717928 27 C 8.704108 9.612662 9.368725 8.147029 7.061730 28 C 10.087418 10.996182 10.727834 9.484158 8.423186 29 C 10.850224 11.858669 11.716589 10.527376 9.385021 30 C 10.333479 11.441866 11.462633 10.367939 9.136656 31 C 8.979484 10.111660 10.193813 9.151519 7.888635 32 H 7.913710 8.364057 8.099026 7.338913 6.830161 33 H 9.102854 10.067564 10.128240 9.226220 8.169216 34 H 5.111062 6.005539 5.852685 4.735875 3.543513 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674144 7.400722 6.416716 42 H 11.927474 12.924902 12.753910 11.544073 10.423586 43 H 11.064537 12.225128 12.328827 11.279852 10.015886 44 H 7.099215 8.258170 8.572054 7.795139 6.558500 45 H 5.426083 6.528189 6.829014 6.110364 4.919290 46 H 6.442525 7.429537 7.308337 6.150648 4.920402 47 H 6.778752 7.934591 8.089218 7.123592 5.811786 48 H 7.832752 8.935564 8.935738 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641961 5.633938 6.461267 7.226120 7.233138 33 H 3.159590 3.675750 4.089475 4.089985 3.621219 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302339 8.314802 9.602634 10.032605 9.217936 37 H 8.342166 9.147956 10.518372 11.167553 10.526370 38 H 10.059762 10.636393 12.022187 12.855321 12.392422 39 H 8.152426 8.185675 9.468508 10.604092 10.586483 40 H 5.899052 6.126394 7.465035 8.475727 8.319298 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929835 4.987094 4.052832 45 H 3.462661 4.491468 5.717442 6.140856 5.435489 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008191 4.727356 5.639132 5.959725 5.405591 48 H 2.666693 3.192154 3.927899 4.235062 3.846771 31 32 33 34 35 31 C 0.000000 32 H 6.490849 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012595 4.964673 0.000000 35 H 2.833296 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734146 8.552654 5.226872 5.206687 37 H 9.148962 8.367977 9.279003 5.639141 6.817552 38 H 11.046139 9.117408 10.907611 7.028882 8.943159 39 H 9.447344 7.395318 9.501482 5.023925 8.084842 40 H 7.130757 6.469655 7.582292 2.759472 5.630031 41 H 3.369485 5.291243 4.230567 3.170954 4.522796 42 H 3.390732 8.010109 4.857168 6.933382 6.064862 43 H 2.136296 8.022616 4.128645 6.557717 4.576865 44 H 2.807663 5.154801 2.684972 3.642343 2.563055 45 H 4.106990 4.595873 3.790685 2.555954 3.020461 46 H 4.248094 7.417252 6.255355 2.653776 3.062839 47 H 4.428318 8.595657 6.840220 3.884643 2.513980 48 H 3.065000 7.890087 5.743627 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809929 10.094660 7.337698 5.436660 42 H 11.095403 12.250683 13.926886 11.579344 9.494014 43 H 9.730043 11.174294 13.144498 11.550569 9.240103 44 H 6.035814 7.110369 9.065741 8.310232 6.116003 45 H 4.829705 5.526697 7.346524 6.682428 4.607643 46 H 5.809680 6.878677 8.454967 6.376963 4.040916 47 H 5.372877 6.965436 8.864086 7.541851 5.154612 48 H 6.703388 8.112804 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987251 4.531884 0.000000 45 H 4.567286 7.200093 6.086210 1.772392 0.000000 46 H 3.494980 6.393856 6.057148 4.767434 4.407278 47 H 4.896818 6.873352 5.984933 4.911367 4.822663 48 H 3.556675 5.131639 4.543204 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496543109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000019 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 0.000000059 -0.000000107 2 9 0.000000274 0.000000663 0.000000424 3 9 0.000000132 0.000000789 0.000000155 4 8 0.000000030 0.000000065 0.000000070 5 7 0.000000154 -0.000000044 0.000000501 6 7 0.000000239 -0.000000186 0.000000470 7 7 0.000000461 -0.000000119 0.000000773 8 7 -0.000000061 -0.000000150 -0.000000266 9 7 -0.000000404 -0.000001496 -0.000000718 10 6 0.000000262 -0.000000205 0.000000595 11 6 0.000000414 0.000000124 0.000000641 12 6 0.000000126 0.000000082 0.000000317 13 6 0.000000047 0.000000236 0.000000085 14 6 -0.000000020 0.000000362 -0.000000060 15 6 -0.000000094 0.000000540 -0.000000271 16 6 -0.000000085 0.000000144 -0.000000093 17 6 -0.000000189 -0.000000254 -0.000000227 18 6 -0.000000172 -0.000000232 -0.000000300 19 6 -0.000000602 -0.000001112 -0.000000871 20 6 -0.000000209 -0.000000566 -0.000000388 21 6 -0.000000209 -0.000000805 -0.000000269 22 6 -0.000000157 -0.000001097 -0.000000529 23 6 -0.000000241 -0.000001086 -0.000000512 24 6 -0.000000286 -0.000000823 -0.000000350 25 6 -0.000000194 -0.000000591 -0.000000476 26 6 0.000000052 0.000000539 0.000000185 27 6 0.000000091 0.000000553 0.000000146 28 6 0.000000142 0.000000773 0.000000229 29 6 0.000000213 0.000000965 0.000000340 30 6 0.000000238 0.000000934 0.000000420 31 6 0.000000189 0.000000685 0.000000380 32 1 0.000000263 -0.000000441 0.000000617 33 1 0.000000354 0.000000307 0.000000700 34 1 -0.000000019 -0.000000032 -0.000000115 35 1 0.000000043 0.000000460 0.000000051 36 1 -0.000000169 -0.000000354 -0.000000288 37 1 -0.000000210 -0.000000791 -0.000000328 38 1 -0.000000320 -0.000001192 -0.000000536 39 1 -0.000000368 -0.000000780 -0.000000633 40 1 -0.000000234 -0.000000373 -0.000000468 41 1 0.000000032 0.000000400 0.000000030 42 1 0.000000248 0.000001144 0.000000400 43 1 0.000000299 0.000001083 0.000000509 44 1 0.000000213 0.000000259 0.000000451 45 1 0.000000147 -0.000000090 0.000000262 46 1 -0.000000168 0.000000394 -0.000000365 47 1 -0.000000165 0.000000564 -0.000000373 48 1 -0.000000075 0.000000698 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000045 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 DE= 4.00D-11 DEPred=-7.79D-12 R=-5.14D+00 Trust test=-5.14D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00241 0.00317 0.00384 0.00586 Eigenvalues --- 0.00799 0.00938 0.01286 0.01443 0.01624 Eigenvalues --- 0.01793 0.01893 0.02046 0.02063 0.02068 Eigenvalues --- 0.02129 0.02139 0.02166 0.02175 0.02182 Eigenvalues --- 0.02191 0.02202 0.02212 0.02217 0.02229 Eigenvalues --- 0.02236 0.02255 0.02263 0.02292 0.02414 Eigenvalues --- 0.02441 0.02488 0.03082 0.04560 0.04657 Eigenvalues --- 0.04884 0.05129 0.05459 0.05541 0.05587 Eigenvalues --- 0.05797 0.05973 0.06024 0.06671 0.07129 Eigenvalues --- 0.07294 0.08449 0.08617 0.09766 0.12597 Eigenvalues --- 0.15008 0.15426 0.15767 0.15890 0.15938 Eigenvalues --- 0.15996 0.15999 0.16003 0.16008 0.16013 Eigenvalues --- 0.16020 0.16086 0.16131 0.16899 0.18470 Eigenvalues --- 0.18990 0.19342 0.20625 0.21979 0.22019 Eigenvalues --- 0.22303 0.22754 0.22920 0.23347 0.23746 Eigenvalues --- 0.24079 0.24488 0.24722 0.24835 0.24973 Eigenvalues --- 0.25055 0.25120 0.25664 0.25824 0.26912 Eigenvalues --- 0.27315 0.27867 0.29273 0.29428 0.30871 Eigenvalues --- 0.32357 0.33549 0.34447 0.34461 0.34542 Eigenvalues --- 0.34640 0.34685 0.34783 0.34904 0.35332 Eigenvalues --- 0.35413 0.35449 0.35467 0.35494 0.35502 Eigenvalues --- 0.35683 0.35905 0.35966 0.36456 0.36753 Eigenvalues --- 0.39242 0.40253 0.40695 0.41700 0.42315 Eigenvalues --- 0.43102 0.43794 0.45367 0.45731 0.46569 Eigenvalues --- 0.46633 0.46812 0.46901 0.47482 0.47533 Eigenvalues --- 0.47980 0.48258 0.49817 0.51313 0.52008 Eigenvalues --- 0.52283 0.53797 0.54237 0.56194 0.59210 Eigenvalues --- 0.62811 0.67994 1.25846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.59505247D-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= 2.16364211D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 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2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 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0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.476660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977468 6.695200 2 9 0 -2.003128 10.812775 2.790485 3 9 0 2.382330 9.359606 -0.049474 4 8 0 1.084527 8.430862 4.470820 5 7 0 1.112615 11.208238 5.094550 6 7 0 2.114111 10.936114 5.958500 7 7 0 2.699051 12.629207 4.575604 8 7 0 -0.487527 7.380566 6.491539 9 7 0 3.764024 4.202895 11.977350 10 6 0 3.038407 11.812935 5.606712 11 6 0 1.479375 12.215151 4.279687 12 6 0 -0.110890 10.438696 5.110343 13 6 0 -0.054233 9.196525 4.177881 14 6 0 -1.351268 8.341300 4.376555 15 6 0 -1.364431 7.115306 3.453927 16 6 0 -1.472843 7.893726 5.807510 17 6 0 -2.182967 7.278228 8.052159 18 6 0 -0.862868 7.032153 7.771473 19 6 0 2.980637 4.685573 11.266065 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109521 6.367882 10.064135 22 6 0 0.820626 5.792436 10.914125 23 6 0 2.016765 5.277907 10.392549 24 6 0 2.266467 5.349274 9.015131 25 6 0 1.326692 5.924098 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183166 9.291827 1.968383 28 6 0 1.294972 9.718854 0.653790 29 6 0 0.327559 10.500698 0.041341 30 6 0 -0.791202 10.863456 0.784794 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989765 11.868484 6.118744 33 1 0 0.834770 12.611493 3.507595 34 1 0 0.911037 7.992850 5.326941 35 1 0 -2.211547 8.973730 4.140464 36 1 0 -2.733153 7.070300 8.958604 37 1 0 -1.019399 6.782776 10.485356 38 1 0 0.631877 5.746137 11.981242 39 1 0 3.191863 4.952040 8.611902 40 1 0 1.515561 5.972995 7.107183 41 1 0 1.958831 8.682242 2.414585 42 1 0 0.449143 10.815757 -0.988883 43 1 0 -1.580380 11.473007 0.358541 44 1 0 -0.939874 11.090016 4.828550 45 1 0 -0.258186 10.114536 6.141986 46 1 0 -0.481613 6.497547 3.633680 47 1 0 -2.257026 6.511275 3.636152 48 1 0 -1.367284 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717330 5.423035 0.000000 4 O 4.642177 4.246251 4.793737 0.000000 5 N 5.442848 3.895249 5.611649 2.846690 0.000000 6 N 5.923750 5.196460 6.217159 3.090230 1.350354 7 N 7.629524 5.347576 5.672914 4.499308 2.192085 8 N 2.556217 5.270191 7.411986 2.767269 4.377569 9 N 9.350106 12.702325 13.158467 9.022383 10.172401 10 C 7.206464 5.860763 6.200137 4.067716 2.082461 11 C 6.598683 4.038838 5.264133 3.809630 1.346250 12 C 4.088245 3.016993 5.831320 2.422686 1.445479 13 C 4.036572 2.887096 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879322 2.439262 3.847801 15 C 3.716193 3.810428 5.599010 2.960093 5.057617 16 C 1.738015 4.231369 7.163478 2.935199 4.263671 17 C 1.715054 6.341181 9.529455 4.983078 5.920582 18 C 2.543572 6.356378 8.781546 4.079588 5.339301 19 C 8.190032 11.585162 12.257487 7.987351 9.171819 20 C 3.983392 7.641380 9.480794 4.757585 6.050836 21 C 4.700281 8.732056 10.837196 6.080033 7.044106 22 C 6.074745 9.958460 11.634608 6.967575 7.955100 23 C 6.765589 10.226714 11.217386 6.773261 8.003443 24 C 6.297204 9.318020 9.912782 5.616398 7.143513 25 C 4.981809 7.997851 8.974256 4.478130 6.119557 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424583 3.625135 2.348262 2.648241 3.667496 28 C 7.594472 4.079165 1.343870 4.033972 4.687416 29 C 7.840894 3.617636 2.352110 4.947475 5.162543 30 C 6.927192 2.343956 3.609553 4.798194 4.724128 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989815 6.935893 6.850200 4.793048 3.124563 33 H 6.787571 3.435594 5.061863 4.297424 2.136527 34 H 4.110212 4.783089 5.739212 0.977187 3.230071 35 H 2.843673 2.290845 6.229622 3.356776 4.117446 36 H 2.449403 7.251534 10.609173 6.046983 6.844222 37 H 4.424573 8.741834 11.366374 6.581591 7.293216 38 H 6.771749 10.820541 12.683035 7.988684 8.802965 39 H 7.122531 9.758332 9.751995 5.804449 7.472285 40 H 4.925500 7.378247 7.964807 3.630056 5.623240 41 H 6.562142 4.514155 2.590320 2.248489 3.778750 42 H 8.874427 4.505248 2.596166 5.991644 6.132079 43 H 7.368068 2.555185 4.509547 5.767774 5.454549 44 H 4.155999 2.315401 6.150323 3.361140 2.073027 45 H 3.492623 3.842516 6.773214 2.725881 2.042646 46 H 4.210567 4.652652 5.473497 2.625129 5.183272 47 H 3.465303 4.391187 6.574226 3.943027 5.961784 48 H 4.611165 3.470750 4.882383 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432210 0.000000 9 N 9.180687 11.266000 7.633308 0.000000 10 C 1.321701 1.358178 5.732454 9.951093 0.000000 11 C 2.203915 1.321597 5.668705 11.343275 2.086470 12 C 2.432576 3.602784 3.376643 10.052659 3.471741 13 C 3.301286 4.418378 2.972956 10.017343 4.295531 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742100 6.940688 3.172761 10.364938 6.788754 16 C 4.705864 6.430169 1.304637 8.894602 5.979288 17 C 6.019005 8.034520 2.306626 7.760896 7.335293 18 C 5.233563 7.363957 1.378586 6.863107 6.539266 19 C 8.245628 10.389557 6.487468 1.163013 9.101148 20 C 5.623009 7.863525 2.462836 5.393642 6.844604 21 C 6.532191 8.787278 3.732540 4.832382 7.708869 22 C 7.258701 9.510350 4.877774 3.510083 8.326679 23 C 7.189268 9.399148 5.090238 2.592327 8.164225 24 C 6.370163 8.537796 4.251957 3.511639 7.347933 25 C 5.536003 7.732269 2.870936 4.834363 6.648132 26 C 4.037263 4.386130 4.430074 11.353620 4.670809 27 C 4.414903 4.498179 5.186818 11.521175 4.799514 28 C 5.503876 5.081556 6.536376 12.835304 5.652979 29 C 6.196299 5.542027 7.211425 13.926232 6.328034 30 C 5.934084 5.447015 6.692510 13.798060 6.230434 31 C 4.923378 4.889168 5.367316 12.578117 5.451637 32 H 2.100731 2.150797 6.350317 9.650672 1.081825 33 H 3.232730 2.148604 6.165630 12.289093 3.146427 34 H 3.241767 5.025665 1.920199 8.168919 4.381440 35 H 5.086012 6.137250 3.322345 10.949205 6.145973 36 H 6.887751 8.923059 3.350449 7.716745 8.187714 37 H 6.896487 9.106745 4.073182 5.635864 8.097497 38 H 8.087417 10.319562 5.836202 3.491698 9.123161 39 H 6.634096 8.687546 4.891991 3.494972 7.491768 40 H 5.129355 7.219051 2.524408 5.648661 6.218952 41 H 4.202783 4.560314 4.929562 10.713064 4.599608 42 H 7.145120 6.270104 8.284601 14.927880 7.155454 43 H 6.730309 6.118329 7.453595 14.711013 6.999432 44 H 3.259954 3.959150 4.090253 10.984736 4.117629 45 H 2.517231 4.185974 2.765751 9.229146 3.746813 46 H 5.642999 6.971449 2.991173 9.638864 6.673585 47 H 6.639227 7.929336 3.469875 10.543114 7.748052 48 H 6.090173 6.953723 4.180071 11.327868 6.995308 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387392 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897247 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969482 2.522980 1.504239 2.481339 17 C 7.212316 4.789190 4.818859 3.915598 4.673359 18 C 6.673989 4.387666 4.272271 3.671221 4.347376 19 C 10.380646 8.974903 8.933168 8.921608 9.263516 20 C 7.389529 5.369218 5.285666 4.934194 5.478725 21 C 8.377051 6.411831 6.530870 6.146940 6.769660 22 C 9.257482 7.492618 7.598038 7.345314 7.885367 23 C 9.261815 7.685204 7.633263 7.544548 7.934293 24 C 8.377601 6.841155 6.601968 6.599743 6.872356 25 C 7.400257 5.642007 5.346224 5.237601 5.562118 26 C 3.316557 2.517995 1.524987 2.537872 2.998595 27 C 3.738407 3.586336 2.534190 3.623003 3.665287 28 C 4.405976 4.728159 3.809514 4.770662 4.657429 29 C 4.714828 5.088307 4.354032 5.125968 5.096023 30 C 4.381423 4.399275 3.851600 4.424443 4.636970 31 C 3.686111 3.113825 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221134 6.633467 7.639461 33 H 1.081077 2.860790 3.591882 4.875285 5.920087 34 H 4.387205 2.659588 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154687 36 H 8.130630 5.747300 5.878159 4.951789 5.672468 37 H 8.617709 6.563681 6.822168 6.313207 7.047739 38 H 10.093580 8.353506 8.559695 8.276412 8.864253 39 H 8.628643 7.298800 6.943582 7.075682 7.214170 40 H 6.852777 5.155114 4.629926 4.613448 4.790147 41 H 4.023671 3.825701 2.725092 3.862942 3.818323 42 H 5.547748 6.136479 5.437899 6.176758 6.059781 43 H 5.028744 5.080239 4.700941 5.099463 5.349542 44 H 2.723957 1.091256 2.189301 2.815845 4.227073 45 H 3.301494 1.091358 2.177625 2.730557 4.176699 46 H 6.078963 4.225000 2.786267 2.169697 1.092385 47 H 6.849017 4.712088 3.515158 2.172001 1.093063 48 H 5.880946 4.241781 2.830724 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535881 1.469568 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718047 1.403015 22 C 5.979376 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453007 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297917 6.766873 27 C 4.873188 7.238630 6.555015 10.530687 7.372203 28 C 6.128027 8.531622 7.907973 11.865739 8.752137 29 C 6.579244 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771503 32 H 6.762814 7.931656 7.047670 8.894238 7.142131 33 H 5.733411 7.629123 7.224379 11.296849 8.087430 34 H 2.433856 4.184538 3.169450 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648684 2.674499 3.408210 39 H 6.186890 5.883303 4.634008 2.675856 3.408422 40 H 3.782713 4.034319 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643510 10.058954 9.632282 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632543 9.877081 44 H 3.385068 5.144576 5.013280 9.890849 6.134814 45 H 2.553284 3.924052 3.538636 8.137555 4.486002 46 H 2.767198 4.798647 4.189568 8.574598 5.085535 47 H 2.690894 4.482724 4.394982 9.433021 5.580772 48 H 3.436289 5.707281 5.403938 10.242488 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039569 9.081605 9.037363 7.929034 6.717917 27 C 8.704119 9.612672 9.368725 8.147019 7.061718 28 C 10.087428 10.996191 10.727834 9.484147 8.423174 29 C 10.850235 11.858679 11.716589 10.527366 9.385010 30 C 10.333491 11.441878 11.462635 10.367931 9.136647 31 C 8.979498 10.111672 10.193816 9.151511 7.888626 32 H 7.913714 8.364058 8.099002 7.338862 6.830111 33 H 9.102888 10.067592 10.128237 9.226187 8.169183 34 H 5.111073 6.005549 5.852686 4.735866 3.543502 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252805 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084778 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255299 9.049235 8.674143 7.400710 6.416704 42 H 11.927485 12.924912 12.753910 11.544063 10.423575 43 H 11.064551 12.225140 12.328829 11.279844 10.015877 44 H 7.099252 8.258204 8.572071 7.795139 6.558498 45 H 5.426119 6.528222 6.829031 6.110364 4.919285 46 H 6.442516 7.429528 7.308332 6.150649 4.920404 47 H 6.778739 7.934580 8.089214 7.123598 5.811793 48 H 7.832747 8.935559 8.935735 7.822559 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385609 32 H 5.641983 5.633973 6.461311 7.226162 7.233170 33 H 3.159555 3.675695 4.089419 4.089943 3.621197 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104750 36 H 7.302341 8.314801 9.602633 10.032605 9.217938 37 H 8.342188 9.147976 10.518392 11.167574 10.526393 38 H 10.059779 10.636408 12.022202 12.855338 12.392440 39 H 8.152409 8.185656 9.468487 10.604073 10.586466 40 H 5.899029 6.126369 7.465011 8.475704 8.319277 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987088 4.052825 45 H 3.462660 4.491471 5.717443 6.140854 5.435485 46 H 3.324068 3.654135 4.734218 5.439198 5.222371 47 H 4.008188 4.727351 5.639125 5.959719 5.405587 48 H 2.666689 3.192147 3.927891 4.235055 3.846766 31 32 33 34 35 31 C 0.000000 32 H 6.490871 0.000000 33 H 3.119207 4.162229 0.000000 34 H 4.435808 5.012590 4.964644 0.000000 35 H 2.833297 7.123866 4.786846 3.481434 0.000000 36 H 7.858161 8.734128 8.552683 5.226872 5.206687 37 H 9.148985 8.368002 9.279065 5.639159 6.817562 38 H 11.046157 9.117425 10.907657 7.028896 8.943166 39 H 9.447328 7.395247 9.501423 5.023909 8.084837 40 H 7.130736 6.469581 7.582227 2.759443 5.630024 41 H 3.369485 5.291278 4.230508 3.170954 4.522796 42 H 3.390732 8.010157 4.857128 6.933382 6.064861 43 H 2.136296 8.022647 4.128637 6.557716 4.576866 44 H 2.807657 5.154799 2.684991 3.642347 2.563060 45 H 4.106985 4.595864 3.790695 2.555960 3.020455 46 H 4.248094 7.417259 6.255325 2.653778 3.062839 47 H 4.428315 8.595659 6.840204 3.884643 2.513978 48 H 3.064998 7.890099 5.743600 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809948 10.094674 7.337677 5.436633 42 H 11.095402 12.250703 13.926902 11.579325 9.493992 43 H 9.730046 11.174317 13.144516 11.550553 9.240084 44 H 6.035835 7.110422 9.065785 8.310219 6.115982 45 H 4.829717 5.526747 7.346566 6.682416 4.607618 46 H 5.809672 6.878665 8.454955 6.376967 4.040926 47 H 5.372867 6.965417 8.864069 7.541862 5.154630 48 H 6.703383 8.112798 9.924996 8.087715 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987246 4.531877 0.000000 45 H 4.567291 7.200092 6.086204 1.772392 0.000000 46 H 3.494975 6.393851 6.057146 4.767440 4.407281 47 H 4.896813 6.873345 5.984928 4.911372 4.822661 48 H 3.556668 5.131632 4.543201 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497740577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000029 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3311 3036. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 0.000000044 0.000000051 2 9 0.000000166 0.000000710 0.000000360 3 9 0.000000069 0.000000836 0.000000174 4 8 0.000000024 0.000000139 -0.000000357 5 7 0.000000134 -0.000000014 0.000000479 6 7 0.000000307 -0.000000245 0.000000636 7 7 0.000000145 0.000000045 0.000000775 8 7 -0.000000135 -0.000000007 -0.000000290 9 7 -0.000000497 -0.000001420 -0.000000805 10 6 0.000000321 -0.000000451 0.000000434 11 6 0.000000415 0.000000139 0.000000706 12 6 0.000000372 0.000000073 0.000000269 13 6 0.000000184 0.000000387 0.000000235 14 6 0.000000079 0.000000139 -0.000000026 15 6 -0.000000196 0.000000512 -0.000000212 16 6 -0.000000106 -0.000000010 -0.000000186 17 6 -0.000000119 -0.000000145 -0.000000422 18 6 -0.000000194 -0.000000472 0.000000058 19 6 -0.000000152 -0.000001425 -0.000000478 20 6 -0.000000199 -0.000000491 -0.000000434 21 6 -0.000000270 -0.000000773 -0.000000553 22 6 -0.000000334 -0.000000950 -0.000000511 23 6 -0.000000393 -0.000000996 -0.000000511 24 6 -0.000000427 -0.000000747 -0.000000776 25 6 -0.000000254 -0.000000549 -0.000000420 26 6 0.000000228 0.000000489 0.000000170 27 6 0.000000179 0.000000487 0.000000107 28 6 0.000000065 0.000000802 0.000000136 29 6 0.000000293 0.000000970 0.000000384 30 6 0.000000256 0.000000911 0.000000456 31 6 0.000000060 0.000000793 0.000000112 32 1 0.000000298 -0.000000437 0.000000627 33 1 0.000000389 0.000000317 0.000000760 34 1 -0.000000153 -0.000000092 0.000000203 35 1 0.000000096 0.000000551 0.000000062 36 1 -0.000000128 -0.000000369 -0.000000265 37 1 -0.000000173 -0.000000763 -0.000000300 38 1 -0.000000283 -0.000001187 -0.000000446 39 1 -0.000000303 -0.000000849 -0.000000601 40 1 -0.000000232 -0.000000442 -0.000000432 41 1 0.000000006 0.000000416 0.000000087 42 1 0.000000261 0.000001126 0.000000437 43 1 0.000000292 0.000001077 0.000000519 44 1 0.000000227 0.000000203 0.000000433 45 1 0.000000088 0.000000006 0.000000349 46 1 -0.000000132 0.000000430 -0.000000360 47 1 -0.000000153 0.000000535 -0.000000400 48 1 -0.000000073 0.000000701 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001425 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000062 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= 1.05D-11 DEPred=-1.48D-11 R=-7.08D-01 Trust test=-7.08D-01 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00260 0.00304 0.00388 0.00516 Eigenvalues --- 0.00809 0.00942 0.01303 0.01430 0.01624 Eigenvalues --- 0.01793 0.01897 0.02046 0.02062 0.02068 Eigenvalues --- 0.02129 0.02140 0.02165 0.02175 0.02182 Eigenvalues --- 0.02190 0.02202 0.02212 0.02218 0.02229 Eigenvalues --- 0.02236 0.02255 0.02263 0.02295 0.02412 Eigenvalues --- 0.02443 0.02488 0.03082 0.04560 0.04665 Eigenvalues --- 0.04864 0.05126 0.05466 0.05549 0.05585 Eigenvalues --- 0.05779 0.05940 0.06020 0.06672 0.07105 Eigenvalues --- 0.07394 0.08443 0.08626 0.09766 0.12562 Eigenvalues --- 0.14963 0.15401 0.15814 0.15908 0.15938 Eigenvalues --- 0.15996 0.16000 0.16003 0.16008 0.16014 Eigenvalues --- 0.16020 0.16094 0.16131 0.16877 0.18587 Eigenvalues --- 0.19027 0.19301 0.20555 0.21919 0.22027 Eigenvalues --- 0.22387 0.22716 0.22907 0.23336 0.23735 Eigenvalues --- 0.24060 0.24534 0.24722 0.24804 0.24975 Eigenvalues --- 0.25039 0.25114 0.25680 0.25821 0.26943 Eigenvalues --- 0.27309 0.27955 0.29259 0.29409 0.30855 Eigenvalues --- 0.32387 0.33577 0.34448 0.34456 0.34541 Eigenvalues --- 0.34626 0.34692 0.34782 0.34863 0.35332 Eigenvalues --- 0.35413 0.35449 0.35466 0.35494 0.35501 Eigenvalues --- 0.35684 0.35902 0.35969 0.36446 0.36795 Eigenvalues --- 0.39241 0.40304 0.40800 0.41723 0.42308 Eigenvalues --- 0.43095 0.43972 0.45367 0.45546 0.46536 Eigenvalues --- 0.46674 0.46817 0.46967 0.47484 0.47534 Eigenvalues --- 0.47982 0.48276 0.49643 0.51365 0.51928 Eigenvalues --- 0.52299 0.53810 0.54242 0.56192 0.59159 Eigenvalues --- 0.62702 0.67990 1.25848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.15856291D-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= 2.16698682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00001 0.00001 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00001 -0.00001 1.26630 D6 -0.83812 0.00000 0.00000 -0.00001 -0.00001 -0.83813 D7 -2.93647 -0.00000 0.00000 -0.00001 -0.00001 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 0.00000 0.00000 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0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.721672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977463 6.695196 2 9 0 -2.003127 10.812769 2.790485 3 9 0 2.382342 9.359623 -0.049467 4 8 0 1.084528 8.430850 4.470817 5 7 0 1.112611 11.208235 5.094552 6 7 0 2.114129 10.936095 5.958472 7 7 0 2.699020 12.629235 4.575611 8 7 0 -0.487528 7.380556 6.491535 9 7 0 3.764021 4.202899 11.977355 10 6 0 3.038409 11.812935 5.606688 11 6 0 1.479342 12.215175 4.279710 12 6 0 -0.110888 10.438683 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341291 4.376551 15 6 0 -1.364428 7.115300 3.453920 16 6 0 -1.472844 7.893716 5.807505 17 6 0 -2.182967 7.278226 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685576 11.266070 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109507 6.367917 10.064138 22 6 0 0.820640 5.792474 10.914130 23 6 0 2.016762 5.277909 10.392551 24 6 0 2.266449 5.349239 9.015128 25 6 0 1.326675 5.924062 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294982 9.718865 0.653796 29 6 0 0.327569 10.500710 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436256 2.098350 32 1 0 3.989778 11.868479 6.118700 33 1 0 0.834716 12.611534 3.507645 34 1 0 0.911038 7.992840 5.326938 35 1 0 -2.211544 8.973723 4.140460 36 1 0 -2.733152 7.070301 8.958603 37 1 0 -1.019371 6.782840 10.485360 38 1 0 0.631903 5.746204 11.981251 39 1 0 3.191831 4.951977 8.611898 40 1 0 1.515532 5.972930 7.107174 41 1 0 1.958839 8.682247 2.414588 42 1 0 0.449155 10.815774 -0.988875 43 1 0 -1.580374 11.473012 0.358546 44 1 0 -0.939876 11.089999 4.828561 45 1 0 -0.258179 10.114518 6.141992 46 1 0 -0.481609 6.497542 3.633673 47 1 0 -2.257021 6.511266 3.636143 48 1 0 -1.367280 7.422571 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442844 3.895246 5.611641 2.846700 0.000000 6 N 5.923762 5.196455 6.217116 3.090219 1.350354 7 N 7.629519 5.347562 5.672918 4.499334 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377571 9 N 9.350106 12.702321 13.158469 9.022382 10.172398 10 C 7.206471 5.860752 6.200101 4.067721 2.082461 11 C 6.598670 4.038827 5.264158 3.809661 1.346250 12 C 4.088238 3.016998 5.831318 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008111 5.879326 2.439262 3.847802 15 C 3.716198 3.810428 5.599017 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935199 4.263673 17 C 1.715054 6.341177 9.529458 4.983077 5.920576 18 C 2.543572 6.356374 8.781549 4.079587 5.339298 19 C 8.190032 11.585159 12.257489 7.987350 9.171816 20 C 3.983391 7.641375 9.480796 4.757583 6.050832 21 C 4.700281 8.732040 10.837187 6.080021 7.044077 22 C 6.074745 9.958445 11.634601 6.967564 7.955074 23 C 6.765588 10.226710 11.217388 6.773259 8.003440 24 C 6.297203 9.318027 9.912795 5.616407 7.143535 25 C 4.981807 7.997858 8.974271 4.478142 6.119582 26 C 5.266008 2.375624 3.626511 2.358306 3.022817 27 C 6.424585 3.625135 2.348262 2.648241 3.667491 28 C 7.594474 4.079165 1.343870 4.033971 4.687408 29 C 7.840895 3.617635 2.352110 4.947475 5.162534 30 C 6.927192 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989829 6.935881 6.850146 4.793046 3.124563 33 H 6.787547 3.435582 5.061928 4.297467 2.136527 34 H 4.110213 4.783091 5.739213 0.977188 3.230077 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844215 37 H 4.424573 8.741808 11.366356 6.581570 7.293166 38 H 6.771749 10.820520 12.683021 7.988668 8.802925 39 H 7.122529 9.758347 9.752019 5.804468 7.472325 40 H 4.925497 7.378266 7.964834 3.630085 5.623292 41 H 6.562144 4.514155 2.590321 2.248488 3.778746 42 H 8.874429 4.505248 2.596165 5.991644 6.132070 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155982 2.315407 6.150325 3.361141 2.073025 45 H 3.492620 3.842524 6.773211 2.725881 2.042647 46 H 4.210573 4.652652 5.473504 2.625123 5.183274 47 H 3.465310 4.391188 6.574234 3.943023 5.961786 48 H 4.611168 3.470750 4.882392 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180688 11.266019 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951109 0.000000 11 C 2.203915 1.321597 5.668712 11.343283 2.086470 12 C 2.432577 3.602783 3.376637 10.052646 3.471741 13 C 3.301276 4.418386 2.972955 10.017338 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742091 6.940698 3.172762 10.364942 6.788752 16 C 4.705872 6.430175 1.304637 8.894602 5.979298 17 C 6.019016 8.034517 2.306626 7.760895 7.335303 18 C 5.233572 7.363963 1.378587 6.863107 6.539279 19 C 8.245630 10.389575 6.487468 1.163013 9.101164 20 C 5.623015 7.863534 2.462835 5.393642 6.844618 21 C 6.532174 8.787255 3.732536 4.832382 7.708855 22 C 7.258685 9.510333 4.877771 3.510083 8.326668 23 C 7.189271 9.399163 5.090238 2.592327 8.164240 24 C 6.370190 8.537844 4.251959 3.511639 7.347976 25 C 5.536034 7.732317 2.870939 4.834363 6.648178 26 C 4.037241 4.386131 4.430074 11.353617 4.670792 27 C 4.414868 4.498186 5.186820 11.521175 4.799489 28 C 5.503839 5.081557 6.536378 12.835305 5.652947 29 C 6.196266 5.542017 7.211427 13.926231 6.328001 30 C 5.934061 5.447001 6.692510 13.798058 6.230408 31 C 4.923361 4.889158 5.367316 12.578114 5.451618 32 H 2.100731 2.150797 6.350333 9.650695 1.081825 33 H 3.232730 2.148603 6.165635 12.289099 3.146427 34 H 3.241761 5.025688 1.920199 8.168917 4.381449 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887764 8.923052 3.350449 7.716743 8.187724 37 H 6.896453 9.106695 4.073175 5.635865 8.097461 38 H 8.087388 10.319525 5.836198 3.491699 9.123133 39 H 6.634138 8.687622 4.891996 3.494971 7.491834 40 H 5.129410 7.219132 2.524415 5.648661 6.219025 41 H 4.202744 4.560330 4.929565 10.713065 4.599584 42 H 7.145085 6.270092 8.284602 14.927879 7.155419 43 H 6.730290 6.118309 7.453594 14.711010 6.999406 44 H 3.259959 3.959142 4.090241 10.984719 4.117629 45 H 2.517243 4.185974 2.765743 9.229128 3.746820 46 H 5.642987 6.971464 2.991175 9.638869 6.673583 47 H 6.639223 7.929344 3.469876 10.543118 7.748053 48 H 6.090160 6.953731 4.180072 11.327872 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897261 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212304 4.789178 4.818856 3.915598 4.673364 18 C 6.673987 4.387655 4.272268 3.671221 4.347380 19 C 10.380653 8.974889 8.933164 8.921607 9.263520 20 C 7.389529 5.369205 5.285661 4.934194 5.478728 21 C 8.377020 6.411798 6.530854 6.146936 6.769667 22 C 9.257457 7.492588 7.598024 7.345311 7.885374 23 C 9.261820 7.685190 7.633258 7.544547 7.934296 24 C 8.377637 6.841160 6.601974 6.599745 6.872356 25 C 7.400294 5.642015 5.346233 5.237604 5.562116 26 C 3.316571 2.517995 1.524988 2.537874 2.998598 27 C 3.738431 3.586334 2.534190 3.623005 3.665293 28 C 4.405997 4.728158 3.809514 4.770665 4.657436 29 C 4.714837 5.088307 4.354032 5.125970 5.096028 30 C 4.381424 4.399278 3.851601 4.424444 4.636973 31 C 3.686111 3.113828 2.564739 3.127635 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591905 4.875293 5.920110 34 H 4.387229 2.659585 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130614 5.747289 5.878156 4.951790 5.672474 37 H 8.617652 6.563633 6.822143 6.313199 7.047748 38 H 10.093537 8.353466 8.559675 8.276407 8.864262 39 H 8.628704 7.298818 6.943598 7.075687 7.214167 40 H 6.852846 5.155144 4.629949 4.613456 4.790140 41 H 4.023702 3.825698 2.725091 3.862945 3.818329 42 H 5.547756 6.136480 5.437900 6.176761 6.059787 43 H 5.028737 5.080242 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730560 4.176701 46 H 6.078982 4.224997 2.786266 2.169696 1.092385 47 H 6.849027 4.712089 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774560 2.452480 2.424804 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248256 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579246 8.992233 8.555867 12.917001 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533178 6.860409 6.616167 11.497045 7.771500 32 H 6.762826 7.931674 7.047689 8.894261 7.142152 33 H 5.733410 7.629100 7.224371 11.296854 8.087426 34 H 2.433857 4.184538 3.169449 7.105948 3.781330 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829287 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783563 8.671074 13.632540 9.877078 44 H 3.385056 5.144556 5.013262 9.890831 6.134795 45 H 2.553283 3.924040 3.538623 8.137536 4.485985 46 H 2.767200 4.798655 4.189574 8.574604 5.085541 47 H 2.690895 4.482732 4.394987 9.433025 5.580777 48 H 3.436289 5.707286 5.403942 10.242492 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039555 9.081593 9.037361 7.929043 6.717928 27 C 8.704108 9.612662 9.368725 8.147030 7.061730 28 C 10.087417 10.996182 10.727834 9.484159 8.423187 29 C 10.850223 11.858668 11.716589 10.527376 9.385021 30 C 10.333477 11.441865 11.462632 10.367939 9.136656 31 C 8.979483 10.111659 10.193813 9.151519 7.888635 32 H 7.913709 8.364055 8.099025 7.338914 6.830163 33 H 9.102851 10.067562 10.128239 9.226221 8.169217 34 H 5.111061 6.005538 5.852684 4.735875 3.543514 35 H 6.804318 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255288 9.049226 8.674144 7.400723 6.416717 42 H 11.927474 12.924901 12.753910 11.544074 10.423586 43 H 11.064536 12.225127 12.328826 11.279852 10.015886 44 H 7.099213 8.258168 8.572053 7.795139 6.558500 45 H 5.426081 6.528187 6.829012 6.110364 4.919290 46 H 6.442526 7.429538 7.308338 6.150649 4.920403 47 H 6.778753 7.934593 8.089219 7.123593 5.811786 48 H 7.832752 8.935564 8.935739 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641959 5.633937 6.461265 7.226118 7.233136 33 H 3.159592 3.675753 4.089478 4.089987 3.621220 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302339 8.314802 9.602634 10.032605 9.217936 37 H 8.342164 9.147955 10.518371 11.167552 10.526369 38 H 10.059761 10.636392 12.022186 12.855320 12.392421 39 H 8.152427 8.185676 9.468509 10.604093 10.586484 40 H 5.899053 6.126395 7.465037 8.475728 8.319299 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987093 4.052831 45 H 3.462661 4.491468 5.717442 6.140856 5.435489 46 H 3.324069 3.654139 4.734223 5.439202 5.222373 47 H 4.008191 4.727356 5.639132 5.959725 5.405591 48 H 2.666693 3.192154 3.927899 4.235062 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490848 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012594 4.964674 0.000000 35 H 2.833296 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734148 8.552654 5.226872 5.206687 37 H 9.148960 8.367975 9.278999 5.639140 6.817552 38 H 11.046137 9.117405 10.907607 7.028881 8.943159 39 H 9.447344 7.395320 9.501484 5.023925 8.084842 40 H 7.130758 6.469658 7.582294 2.759473 5.630031 41 H 3.369485 5.291241 4.230570 3.170954 4.522796 42 H 3.390732 8.010108 4.857171 6.933382 6.064862 43 H 2.136295 8.022615 4.128646 6.557717 4.576865 44 H 2.807663 5.154801 2.684970 3.642343 2.563054 45 H 4.106990 4.595873 3.790684 2.555954 3.020460 46 H 4.248094 7.417252 6.255357 2.653776 3.062839 47 H 4.428318 8.595657 6.840221 3.884643 2.513980 48 H 3.065000 7.890086 5.743629 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809929 10.094659 7.337700 5.436662 42 H 11.095403 12.250682 13.926884 11.579345 9.494015 43 H 9.730043 11.174292 13.144496 11.550570 9.240104 44 H 6.035814 7.110366 9.065738 8.310232 6.116004 45 H 4.829705 5.526694 7.346521 6.682428 4.607644 46 H 5.809680 6.878678 8.454968 6.376964 4.040916 47 H 5.372876 6.965437 8.864087 7.541851 5.154612 48 H 6.703388 8.112804 9.925003 8.087715 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987251 4.531884 0.000000 45 H 4.567286 7.200093 6.086210 1.772392 0.000000 46 H 3.494980 6.393856 6.057148 4.767434 4.407278 47 H 4.896819 6.873352 5.984932 4.911367 4.822663 48 H 3.556675 5.131639 4.543204 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496634901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000032 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2952 2816. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3642 725. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 0.000000095 -0.000000163 2 9 0.000000308 0.000000661 0.000000377 3 9 0.000000191 0.000000772 0.000000105 4 8 -0.000000027 0.000000064 0.000000144 5 7 0.000000374 -0.000000137 0.000000733 6 7 0.000000054 -0.000000059 0.000000228 7 7 0.000000732 0.000000032 0.000000745 8 7 -0.000000231 -0.000000078 -0.000000304 9 7 -0.000000493 -0.000001441 -0.000000797 10 6 0.000000176 -0.000000346 0.000000727 11 6 0.000000121 -0.000000042 0.000000620 12 6 0.000000169 0.000000182 0.000000357 13 6 0.000000011 0.000000250 -0.000000027 14 6 -0.000000074 0.000000376 -0.000000046 15 6 -0.000000081 0.000000548 -0.000000282 16 6 0.000000131 0.000000054 0.000000019 17 6 -0.000000224 -0.000000262 -0.000000134 18 6 -0.000000018 -0.000000208 -0.000000540 19 6 -0.000000277 -0.000001312 -0.000000579 20 6 -0.000000224 -0.000000580 -0.000000369 21 6 -0.000000216 -0.000000805 -0.000000251 22 6 -0.000000325 -0.000001026 -0.000000469 23 6 -0.000000360 -0.000001014 -0.000000629 24 6 -0.000000251 -0.000000811 -0.000000508 25 6 -0.000000222 -0.000000563 -0.000000527 26 6 0.000000098 0.000000543 0.000000108 27 6 -0.000000071 0.000000597 0.000000282 28 6 0.000000184 0.000000719 0.000000320 29 6 0.000000204 0.000000991 0.000000266 30 6 0.000000135 0.000000962 0.000000505 31 6 0.000000311 0.000000580 0.000000500 32 1 0.000000291 -0.000000417 0.000000614 33 1 0.000000350 0.000000348 0.000000654 34 1 0.000000018 -0.000000006 -0.000000185 35 1 0.000000059 0.000000419 0.000000067 36 1 -0.000000214 -0.000000361 -0.000000243 37 1 -0.000000209 -0.000000804 -0.000000322 38 1 -0.000000308 -0.000001208 -0.000000505 39 1 -0.000000332 -0.000000796 -0.000000627 40 1 -0.000000228 -0.000000376 -0.000000435 41 1 0.000000030 0.000000408 0.000000001 42 1 0.000000253 0.000001157 0.000000357 43 1 0.000000290 0.000001097 0.000000483 44 1 0.000000244 0.000000234 0.000000484 45 1 0.000000158 -0.000000074 0.000000195 46 1 -0.000000192 0.000000398 -0.000000375 47 1 -0.000000160 0.000000560 -0.000000379 48 1 -0.000000078 0.000000679 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000061 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= -1.50D-11 DEPred=-1.72D-11 R= 8.72D-01 Trust test= 8.72D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00236 0.00320 0.00384 0.00603 Eigenvalues --- 0.00798 0.00938 0.01286 0.01450 0.01626 Eigenvalues --- 0.01793 0.01896 0.02046 0.02063 0.02068 Eigenvalues --- 0.02129 0.02139 0.02164 0.02175 0.02183 Eigenvalues --- 0.02192 0.02202 0.02212 0.02220 0.02229 Eigenvalues --- 0.02236 0.02255 0.02264 0.02291 0.02415 Eigenvalues --- 0.02443 0.02488 0.03082 0.04560 0.04655 Eigenvalues --- 0.04890 0.05133 0.05456 0.05538 0.05586 Eigenvalues --- 0.05793 0.05982 0.06030 0.06678 0.07142 Eigenvalues --- 0.07287 0.08451 0.08630 0.09774 0.12590 Eigenvalues --- 0.15005 0.15424 0.15754 0.15895 0.15938 Eigenvalues --- 0.15995 0.16000 0.16003 0.16009 0.16014 Eigenvalues --- 0.16020 0.16095 0.16134 0.16892 0.18430 Eigenvalues --- 0.18994 0.19297 0.20611 0.21965 0.22017 Eigenvalues --- 0.22231 0.22720 0.22924 0.23346 0.23741 Eigenvalues --- 0.24060 0.24485 0.24714 0.24814 0.24965 Eigenvalues --- 0.25039 0.25119 0.25683 0.25822 0.26933 Eigenvalues --- 0.27304 0.27939 0.29288 0.29444 0.30903 Eigenvalues --- 0.32371 0.33494 0.34449 0.34462 0.34541 Eigenvalues --- 0.34643 0.34684 0.34776 0.34871 0.35334 Eigenvalues --- 0.35413 0.35451 0.35461 0.35493 0.35505 Eigenvalues --- 0.35686 0.35913 0.35965 0.36456 0.36661 Eigenvalues --- 0.39249 0.40262 0.40866 0.41724 0.42313 Eigenvalues --- 0.43119 0.43675 0.45377 0.45645 0.46481 Eigenvalues --- 0.46625 0.46794 0.46910 0.47500 0.47535 Eigenvalues --- 0.47979 0.48269 0.49774 0.51333 0.51753 Eigenvalues --- 0.52368 0.53730 0.54224 0.56159 0.59236 Eigenvalues --- 0.63019 0.67923 1.25932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.87963159D-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= 2.13441707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96933 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.503038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977468 6.695199 2 9 0 -2.003129 10.812776 2.790484 3 9 0 2.382326 9.359603 -0.049476 4 8 0 1.084526 8.430866 4.470821 5 7 0 1.112615 11.208238 5.094551 6 7 0 2.114105 10.936117 5.958509 7 7 0 2.699060 12.629198 4.575605 8 7 0 -0.487526 7.380567 6.491539 9 7 0 3.764026 4.202896 11.977350 10 6 0 3.038406 11.812932 5.606722 11 6 0 1.479384 12.215144 4.279683 12 6 0 -0.110892 10.438699 5.110342 13 6 0 -0.054235 9.196527 4.177880 14 6 0 -1.351268 8.341301 4.376555 15 6 0 -1.364432 7.115308 3.453927 16 6 0 -1.472842 7.893728 5.807510 17 6 0 -2.182967 7.278227 8.052158 18 6 0 -0.862867 7.032154 7.771472 19 6 0 2.980638 4.685574 11.266065 20 6 0 0.124827 6.437178 8.682567 21 6 0 -0.109523 6.367877 10.064134 22 6 0 0.820625 5.792431 10.914124 23 6 0 2.016766 5.277908 10.392549 24 6 0 2.266471 5.349281 9.015131 25 6 0 1.326696 5.924105 8.173676 26 6 0 0.066389 9.648063 2.726277 27 6 0 1.183164 9.291827 1.968382 28 6 0 1.294969 9.718852 0.653789 29 6 0 0.327556 10.500696 0.041339 30 6 0 -0.791204 10.863456 0.784793 31 6 0 -0.900691 10.436257 2.098347 32 1 0 3.989761 11.868482 6.118761 33 1 0 0.834787 12.611482 3.507584 34 1 0 0.911036 7.992853 5.326940 35 1 0 -2.211549 8.973731 4.140465 36 1 0 -2.733152 7.070300 8.958604 37 1 0 -1.019403 6.782766 10.485355 38 1 0 0.631873 5.746127 11.981241 39 1 0 3.191869 4.952052 8.611903 40 1 0 1.515567 5.973006 7.107183 41 1 0 1.958829 8.682241 2.414584 42 1 0 0.449139 10.815754 -0.988885 43 1 0 -1.580383 11.473006 0.358540 44 1 0 -0.939873 11.090020 4.828547 45 1 0 -0.258189 10.114539 6.141985 46 1 0 -0.481615 6.497548 3.633682 47 1 0 -2.257027 6.511276 3.636153 48 1 0 -1.367284 7.422576 2.405312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717329 5.423035 0.000000 4 O 4.642177 4.246251 4.793737 0.000000 5 N 5.442848 3.895251 5.611651 2.846687 0.000000 6 N 5.923745 5.196462 6.217171 3.090232 1.350354 7 N 7.629525 5.347582 5.672914 4.499299 2.192085 8 N 2.556217 5.270192 7.411984 2.767269 4.377567 9 N 9.350107 12.702327 13.158467 9.022385 10.172400 10 C 7.206460 5.860767 6.200148 4.067713 2.082461 11 C 6.598686 4.038843 5.264127 3.809620 1.346250 12 C 4.088246 3.016992 5.831321 2.422685 1.445479 13 C 4.036572 2.887095 4.882004 1.403149 2.499761 14 C 2.848105 3.008111 5.879321 2.439263 3.847800 15 C 3.716192 3.810429 5.599008 2.960094 5.057617 16 C 1.738015 4.231370 7.163477 2.935198 4.263670 17 C 1.715054 6.341182 9.529454 4.983078 5.920582 18 C 2.543572 6.356378 8.781544 4.079587 5.339299 19 C 8.190033 11.585164 12.257487 7.987353 9.171818 20 C 3.983392 7.641381 9.480793 4.757585 6.050835 21 C 4.700281 8.732059 10.837197 6.080035 7.044109 22 C 6.074745 9.958462 11.634609 6.967577 7.955102 23 C 6.765589 10.226716 11.217385 6.773262 8.003442 24 C 6.297205 9.318020 9.912779 5.616397 7.143508 25 C 4.981810 7.997850 8.974254 4.478129 6.119551 26 C 5.266008 2.375623 3.626511 2.358305 3.022823 27 C 6.424582 3.625135 2.348262 2.648241 3.667498 28 C 7.594471 4.079165 1.343870 4.033972 4.687418 29 C 7.840893 3.617635 2.352110 4.947475 5.162546 30 C 6.927193 2.343956 3.609553 4.798193 4.724132 31 C 5.606862 1.355061 4.068234 3.686639 3.691422 32 H 7.989809 6.935897 6.850216 4.793047 3.124563 33 H 6.787578 3.435599 5.061844 4.297411 2.136527 34 H 4.110212 4.783089 5.739211 0.977187 3.230068 35 H 2.843672 2.290846 6.229622 3.356776 4.117447 36 H 2.449403 7.251535 10.609172 6.046983 6.844222 37 H 4.424573 8.741838 11.366376 6.581593 7.293221 38 H 6.771749 10.820544 12.683037 7.988687 8.802969 39 H 7.122532 9.758331 9.751992 5.804447 7.472277 40 H 4.925500 7.378245 7.964802 3.630052 5.623230 41 H 6.562141 4.514155 2.590320 2.248489 3.778751 42 H 8.874427 4.505248 2.596166 5.991644 6.132083 43 H 7.368068 2.555185 4.509547 5.767773 5.454553 44 H 4.156004 2.315400 6.150322 3.361140 2.073028 45 H 3.492623 3.842513 6.773214 2.725881 2.042645 46 H 4.210565 4.652653 5.473496 2.625132 5.183272 47 H 3.465301 4.391187 6.574224 3.943028 5.961784 48 H 4.611164 3.470751 4.882380 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437853 6.432205 0.000000 9 N 9.180683 11.265991 7.633309 0.000000 10 C 1.321701 1.358179 5.732448 9.951084 0.000000 11 C 2.203914 1.321597 5.668701 11.343270 2.086470 12 C 2.432575 3.602785 3.376645 10.052663 3.471741 13 C 3.301289 4.418376 2.972957 10.017345 4.295532 14 C 4.609171 5.901766 2.478350 10.053095 5.730163 15 C 5.742101 6.940686 3.172761 10.364938 6.788754 16 C 4.705860 6.430166 1.304637 8.894603 5.979284 17 C 6.018999 8.034519 2.306626 7.760896 7.335287 18 C 5.233557 7.363952 1.378586 6.863108 6.539259 19 C 8.245624 10.389548 6.487469 1.163013 9.101139 20 C 5.623003 7.863519 2.462836 5.393643 6.844596 21 C 6.532188 8.787276 3.732541 4.832382 7.708865 22 C 7.258698 9.510348 4.877775 3.510083 8.326673 23 C 7.189263 9.399139 5.090239 2.592328 8.164216 24 C 6.370156 8.537782 4.251957 3.511639 7.347919 25 C 5.535995 7.732256 2.870935 4.834363 6.648120 26 C 4.037270 4.386130 4.430074 11.353621 4.670815 27 C 4.414913 4.498178 5.186817 11.521176 4.799522 28 C 5.503887 5.081558 6.536375 12.835305 5.652990 29 C 6.196309 5.542032 7.211425 13.926233 6.328045 30 C 5.934091 5.447022 6.692510 13.798062 6.230443 31 C 4.923383 4.889172 5.367316 12.578119 5.451643 32 H 2.100731 2.150797 6.350310 9.650660 1.081825 33 H 3.232730 2.148604 6.165628 12.289089 3.146427 34 H 3.241767 5.025657 1.920198 8.168921 4.381437 35 H 5.086012 6.137252 3.322345 10.949206 6.145974 36 H 6.887744 8.923058 3.350449 7.716745 8.187708 37 H 6.896486 9.106749 4.073183 5.635865 8.097496 38 H 8.087416 10.319562 5.836203 3.491699 9.123158 39 H 6.634087 8.687528 4.891991 3.494972 7.491752 40 H 5.129344 7.219033 2.524407 5.648662 6.218936 41 H 4.202793 4.560310 4.929561 10.713065 4.599615 42 H 7.145130 6.270110 8.284600 14.927881 7.155467 43 H 6.730316 6.118337 7.453595 14.711015 6.999441 44 H 3.259952 3.959152 4.090257 10.984741 4.117629 45 H 2.517227 4.185974 2.765752 9.229151 3.746810 46 H 5.643002 6.971445 2.991172 9.638864 6.673586 47 H 6.639228 7.929334 3.469875 10.543115 7.748052 48 H 6.090176 6.953722 4.180071 11.327868 6.995310 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387388 1.554248 0.000000 14 C 4.798816 2.544809 1.566263 0.000000 15 C 5.897244 3.919184 2.563630 1.534430 0.000000 16 C 5.452021 2.969483 2.522980 1.504239 2.481339 17 C 7.212318 4.789192 4.818859 3.915598 4.673357 18 C 6.673988 4.387668 4.272271 3.671221 4.347375 19 C 10.380642 8.974906 8.933170 8.921609 9.263516 20 C 7.389526 5.369220 5.285667 4.934195 5.478724 21 C 8.377054 6.411837 6.530873 6.146941 6.769659 22 C 9.257484 7.492624 7.598041 7.345315 7.885366 23 C 9.261811 7.685207 7.633264 7.544548 7.934293 24 C 8.377592 6.841155 6.601967 6.599743 6.872357 25 C 7.400248 5.642007 5.346223 5.237601 5.562118 26 C 3.316554 2.517995 1.524987 2.537872 2.998595 27 C 3.738400 3.586336 2.534189 3.623002 3.665286 28 C 4.405972 4.728159 3.809513 4.770661 4.657428 29 C 4.714827 5.088307 4.354032 5.125967 5.096022 30 C 4.381425 4.399275 3.851599 4.424443 4.636969 31 C 3.686112 3.113824 2.564737 3.127634 3.616816 32 H 3.131193 4.458311 5.221136 6.633466 7.639462 33 H 1.081077 2.860791 3.591876 4.875284 5.920082 34 H 4.387198 2.659589 1.923777 2.478441 3.075063 35 H 4.914176 2.738531 2.169111 1.093521 2.154687 36 H 8.130633 5.747302 5.878160 4.951789 5.672467 37 H 8.617716 6.563688 6.822172 6.313208 7.047737 38 H 10.093584 8.353513 8.559699 8.276413 8.864252 39 H 8.628629 7.298798 6.943581 7.075682 7.214171 40 H 6.852762 5.155110 4.629923 4.613448 4.790149 41 H 4.023662 3.825702 2.725092 3.862942 3.818322 42 H 5.547748 6.136479 5.437899 6.176758 6.059780 43 H 5.028748 5.080238 4.700941 5.099463 5.349542 44 H 2.723961 1.091255 2.189301 2.815848 4.227076 45 H 3.301495 1.091358 2.177625 2.730556 4.176699 46 H 6.078958 4.225001 2.786269 2.169697 1.092385 47 H 6.849015 4.712089 3.515158 2.172001 1.093063 48 H 5.880943 4.241781 2.830724 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469568 4.230631 0.000000 21 C 4.722892 3.029183 2.503016 3.718048 1.403015 22 C 5.979376 4.406812 3.774562 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944254 3.764506 2.453008 2.425028 25 C 4.161198 3.763794 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297919 6.766874 27 C 4.873187 7.238629 6.555014 10.530688 7.372202 28 C 6.128026 8.531621 7.907972 11.865740 8.752136 29 C 6.579244 8.992233 8.555866 12.917003 9.551130 30 C 5.874658 8.222255 7.968544 12.737743 9.099774 31 C 4.533178 6.860412 6.616169 11.497049 7.771504 32 H 6.762808 7.931647 7.047661 8.894225 7.142120 33 H 5.733412 7.629128 7.224380 11.296846 8.087430 34 H 2.433855 4.184538 3.169450 7.105952 3.781333 35 H 2.119229 4.263437 4.332768 9.804146 5.702932 36 H 3.492249 1.080547 2.215560 6.607473 2.940253 37 H 4.829293 2.742227 2.729809 4.583454 2.163039 38 H 6.867093 5.070339 4.648684 2.674500 3.408210 39 H 6.186890 5.883304 4.634008 2.675856 3.408422 40 H 3.782713 4.034319 2.687010 4.593497 2.152079 41 H 4.889792 7.134982 6.275429 9.765560 6.905902 42 H 7.643510 10.058954 9.632282 13.934540 10.621398 43 H 6.520282 8.783567 8.671076 13.632544 9.877081 44 H 3.385072 5.144582 5.013284 9.890854 6.134819 45 H 2.553284 3.924054 3.538639 8.137559 4.486006 46 H 2.767198 4.798645 4.189566 8.574598 5.085534 47 H 2.690894 4.482723 4.394981 9.433021 5.580772 48 H 3.436289 5.707280 5.403937 10.242488 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039571 9.081607 9.037364 7.929033 6.717916 27 C 8.704120 9.612673 9.368725 8.147017 7.061716 28 C 10.087429 10.996193 10.727834 9.484145 8.423172 29 C 10.850237 11.858681 11.716590 10.527365 9.385008 30 C 10.333493 11.441880 11.462635 10.367930 9.136645 31 C 8.979500 10.111674 10.193817 9.151510 7.888624 32 H 7.913706 8.364049 8.098990 7.338847 6.830096 33 H 9.102894 10.067596 10.128234 9.226178 8.169174 34 H 5.111076 6.005552 5.852688 4.735866 3.543501 35 H 6.804325 8.074478 8.403946 7.546633 6.171401 36 H 2.932410 4.252803 5.275471 5.287848 4.290949 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255300 9.049237 8.674143 7.400709 6.416701 42 H 11.927487 12.924914 12.753910 11.544062 10.423573 43 H 11.064553 12.225143 12.328830 11.279843 10.015876 44 H 7.099260 8.258211 8.572076 7.795141 6.558499 45 H 5.426125 6.528228 6.829035 6.110366 4.919286 46 H 6.442514 7.429526 7.308332 6.150649 4.920404 47 H 6.778737 7.934578 8.089214 7.123600 5.811795 48 H 7.832746 8.935558 8.935734 7.822559 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396706 2.380979 2.724397 2.396669 1.385609 32 H 5.641990 5.633984 6.461326 7.226177 7.233182 33 H 3.159545 3.675679 4.089403 4.089932 3.621192 34 H 3.196341 3.611273 4.996481 5.879396 5.636407 35 H 2.764715 4.042672 5.000778 5.057817 4.104750 36 H 7.302341 8.314801 9.602632 10.032605 9.217938 37 H 8.342191 9.147978 10.518394 11.167577 10.526396 38 H 10.059782 10.636411 12.022205 12.855340 12.392443 39 H 8.152407 8.185653 9.468484 10.604070 10.586464 40 H 5.899025 6.126364 7.465007 8.475701 8.319274 41 H 2.147393 1.082750 2.148411 3.405895 3.869961 42 H 3.913111 3.406843 2.148721 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929830 4.987087 4.052824 45 H 3.462659 4.491471 5.717444 6.140854 5.435484 46 H 3.324069 3.654135 4.734217 5.439198 5.222371 47 H 4.008187 4.727349 5.639123 5.959717 5.405586 48 H 2.666689 3.192145 3.927889 4.235053 3.846766 31 32 33 34 35 31 C 0.000000 32 H 6.490879 0.000000 33 H 3.119204 4.162230 0.000000 34 H 4.435808 5.012587 4.964636 0.000000 35 H 2.833298 7.123867 4.786850 3.481434 0.000000 36 H 7.858162 8.734118 8.552690 5.226873 5.206686 37 H 9.148988 8.367997 9.279075 5.639162 6.817563 38 H 11.046160 9.117418 10.907664 7.028899 8.943167 39 H 9.447326 7.395228 9.501410 5.023908 8.084836 40 H 7.130733 6.469563 7.582212 2.759439 5.630023 41 H 3.369485 5.291289 4.230490 3.170953 4.522796 42 H 3.390732 8.010173 4.857118 6.933381 6.064861 43 H 2.136296 8.022658 4.128638 6.557716 4.576867 44 H 2.807656 5.154798 2.684997 3.642349 2.563064 45 H 4.106984 4.595860 3.790698 2.555962 3.020453 46 H 4.248094 7.417260 6.255318 2.653778 3.062839 47 H 4.428314 8.595659 6.840201 3.884643 2.513977 48 H 3.064998 7.890102 5.743593 3.748582 2.475807 36 37 38 39 40 36 H 0.000000 37 H 2.313133 0.000000 38 H 4.713084 2.457439 0.000000 39 H 6.301829 4.959450 4.305412 0.000000 40 H 4.762712 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809950 10.094677 7.337674 5.436628 42 H 11.095402 12.250706 13.926905 11.579322 9.493988 43 H 9.730046 11.174320 13.144520 11.550551 9.240081 44 H 6.035841 7.110432 9.065793 8.310219 6.115980 45 H 4.829718 5.526755 7.346574 6.682415 4.607615 46 H 5.809670 6.878662 8.454953 6.376969 4.040927 47 H 5.372866 6.965414 8.864067 7.541865 5.154634 48 H 6.703382 8.112797 9.924995 8.087715 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987244 4.531875 0.000000 45 H 4.567293 7.200092 6.086203 1.772393 0.000000 46 H 3.494975 6.393851 6.057147 4.767442 4.407281 47 H 4.896811 6.873343 5.984928 4.911374 4.822660 48 H 3.556666 5.131630 4.543201 4.416435 4.737033 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498407954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000037 -0.000002 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2849 2420. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 0.000000012 0.000000166 2 9 0.000000154 0.000000714 0.000000375 3 9 0.000000028 0.000000857 0.000000195 4 8 0.000000079 0.000000109 -0.000000552 5 7 0.000000103 0.000000071 0.000000430 6 7 0.000000358 -0.000000303 0.000000810 7 7 -0.000000078 0.000000059 0.000000758 8 7 -0.000000093 -0.000000012 -0.000000279 9 7 -0.000000486 -0.000001431 -0.000000792 10 6 0.000000366 -0.000000505 0.000000319 11 6 0.000000509 0.000000177 0.000000697 12 6 0.000000454 0.000000041 0.000000209 13 6 0.000000246 0.000000412 0.000000325 14 6 0.000000143 -0.000000007 -0.000000040 15 6 -0.000000242 0.000000547 -0.000000176 16 6 -0.000000222 0.000000020 -0.000000274 17 6 -0.000000082 -0.000000103 -0.000000530 18 6 -0.000000251 -0.000000552 0.000000340 19 6 -0.000000233 -0.000001367 -0.000000568 20 6 -0.000000185 -0.000000459 -0.000000502 21 6 -0.000000255 -0.000000780 -0.000000648 22 6 -0.000000266 -0.000000966 -0.000000555 23 6 -0.000000393 -0.000001002 -0.000000481 24 6 -0.000000494 -0.000000725 -0.000000759 25 6 -0.000000278 -0.000000536 -0.000000329 26 6 0.000000254 0.000000483 0.000000196 27 6 0.000000312 0.000000432 0.000000019 28 6 -0.000000011 0.000000851 0.000000051 29 6 0.000000355 0.000000957 0.000000421 30 6 0.000000297 0.000000892 0.000000458 31 6 -0.000000113 0.000000889 -0.000000052 32 1 0.000000297 -0.000000436 0.000000634 33 1 0.000000432 0.000000305 0.000000819 34 1 -0.000000221 -0.000000131 0.000000399 35 1 0.000000110 0.000000626 0.000000050 36 1 -0.000000112 -0.000000381 -0.000000295 37 1 -0.000000168 -0.000000765 -0.000000278 38 1 -0.000000278 -0.000001185 -0.000000449 39 1 -0.000000308 -0.000000854 -0.000000587 40 1 -0.000000212 -0.000000468 -0.000000447 41 1 -0.000000011 0.000000421 0.000000117 42 1 0.000000262 0.000001113 0.000000474 43 1 0.000000300 0.000001066 0.000000529 44 1 0.000000201 0.000000208 0.000000414 45 1 0.000000041 0.000000024 0.000000413 46 1 -0.000000095 0.000000441 -0.000000350 47 1 -0.000000147 0.000000530 -0.000000408 48 1 -0.000000070 0.000000712 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001431 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000095 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 DE= 2.64D-11 DEPred=-2.50D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00263 0.00302 0.00388 0.00508 Eigenvalues --- 0.00811 0.00942 0.01307 0.01433 0.01626 Eigenvalues --- 0.01793 0.01900 0.02046 0.02064 0.02068 Eigenvalues --- 0.02129 0.02141 0.02163 0.02174 0.02183 Eigenvalues --- 0.02192 0.02202 0.02212 0.02221 0.02229 Eigenvalues --- 0.02236 0.02255 0.02264 0.02295 0.02412 Eigenvalues --- 0.02446 0.02488 0.03078 0.04562 0.04665 Eigenvalues --- 0.04864 0.05131 0.05468 0.05550 0.05583 Eigenvalues --- 0.05777 0.05941 0.06025 0.06679 0.07113 Eigenvalues --- 0.07403 0.08441 0.08639 0.09764 0.12544 Eigenvalues --- 0.14950 0.15394 0.15820 0.15915 0.15937 Eigenvalues --- 0.15996 0.15999 0.16003 0.16008 0.16014 Eigenvalues --- 0.16020 0.16104 0.16128 0.16860 0.18598 Eigenvalues --- 0.19054 0.19267 0.20552 0.21892 0.22027 Eigenvalues --- 0.22361 0.22682 0.22903 0.23334 0.23728 Eigenvalues --- 0.24043 0.24564 0.24720 0.24785 0.24967 Eigenvalues --- 0.25032 0.25117 0.25706 0.25816 0.26950 Eigenvalues --- 0.27278 0.28016 0.29284 0.29415 0.30881 Eigenvalues --- 0.32416 0.33539 0.34449 0.34455 0.34539 Eigenvalues --- 0.34636 0.34691 0.34763 0.34820 0.35334 Eigenvalues --- 0.35414 0.35450 0.35463 0.35495 0.35503 Eigenvalues --- 0.35688 0.35908 0.35976 0.36438 0.36750 Eigenvalues --- 0.39252 0.40308 0.40844 0.41746 0.42306 Eigenvalues --- 0.43089 0.44042 0.45360 0.45543 0.46516 Eigenvalues --- 0.46660 0.46796 0.47011 0.47453 0.47537 Eigenvalues --- 0.47981 0.48297 0.49518 0.51400 0.51796 Eigenvalues --- 0.52290 0.53785 0.54212 0.56179 0.59143 Eigenvalues --- 0.62765 0.67887 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.08030549D-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= 2.15575759D-03 Quartic linear search produced a step of -0.75820. Iteration 1 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 -0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 -0.00000 0.00000 2.56070 R4 2.53955 -0.00000 -0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 -0.00000 0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 -0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 -0.00000 0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 -0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 -0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 -0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 -0.00000 0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 -0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 -0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R29 2.59244 -0.00000 -0.00000 0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 -0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 -0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 -0.00000 0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 -0.00000 0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 0.00000 2.05054 R37 2.65069 -0.00000 -0.00000 0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 -0.00000 0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R43 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 -0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 -0.00000 0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 -0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 -0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 -0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 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0.00000 0.00000 2.09420 A58 2.09616 0.00000 -0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 -0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 -0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 -0.00000 0.00000 2.09965 A63 2.10882 -0.00000 -0.00000 0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 -0.00000 0.00000 -0.00000 2.09965 A67 2.14155 0.00000 0.00000 -0.00000 0.00000 2.14155 A68 2.04190 -0.00000 -0.00000 0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 -0.00000 0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 -0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 -0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 -0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 0.00000 2.06239 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0.00000 0.00000 -0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14120 D120 0.00115 0.00000 -0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 -0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 -0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.744148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964722 7.977458 6.695195 2 9 0 -2.003125 10.812774 2.790486 3 9 0 2.382337 9.359613 -0.049470 4 8 0 1.084526 8.430851 4.470818 5 7 0 1.112615 11.208235 5.094551 6 7 0 2.114129 10.936095 5.958475 7 7 0 2.699034 12.629224 4.575607 8 7 0 -0.487529 7.380562 6.491538 9 7 0 3.764025 4.202906 11.977355 10 6 0 3.038415 11.812928 5.606690 11 6 0 1.479355 12.215169 4.279704 12 6 0 -0.110886 10.438688 5.110348 13 6 0 -0.054231 9.196519 4.177881 14 6 0 -1.351268 8.341296 4.376553 15 6 0 -1.364434 7.115306 3.453922 16 6 0 -1.472845 7.893721 5.807507 17 6 0 -2.182971 7.278219 8.052155 18 6 0 -0.862870 7.032148 7.771471 19 6 0 2.980637 4.685581 11.266069 20 6 0 0.124824 6.437176 8.682566 21 6 0 -0.109517 6.367897 10.064136 22 6 0 0.820631 5.792455 10.914127 23 6 0 2.016764 5.277913 10.392552 24 6 0 2.266460 5.349263 9.015131 25 6 0 1.326685 5.924084 8.173675 26 6 0 0.066393 9.648061 2.726280 27 6 0 1.183170 9.291828 1.968386 28 6 0 1.294978 9.718859 0.653794 29 6 0 0.327566 10.500705 0.041346 30 6 0 -0.791196 10.863460 0.784798 31 6 0 -0.900686 10.436256 2.098350 32 1 0 3.989782 11.868471 6.118705 33 1 0 0.834733 12.611526 3.507635 34 1 0 0.911036 7.992843 5.326941 35 1 0 -2.211546 8.973730 4.140464 36 1 0 -2.733157 7.070288 8.958599 37 1 0 -1.019389 6.782802 10.485357 38 1 0 0.631887 5.746168 11.981246 39 1 0 3.191851 4.952019 8.611903 40 1 0 1.515549 5.972968 7.107180 41 1 0 1.958835 8.682242 2.414587 42 1 0 0.449151 10.815767 -0.988878 43 1 0 -1.580374 11.473012 0.358545 44 1 0 -0.939872 11.090006 4.828558 45 1 0 -0.258179 10.114526 6.141990 46 1 0 -0.481614 6.497547 3.633672 47 1 0 -2.257027 6.511272 3.636148 48 1 0 -1.367289 7.422577 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642179 4.246252 4.793737 0.000000 5 N 5.442854 3.895246 5.611643 2.846698 0.000000 6 N 5.923768 5.196455 6.217124 3.090219 1.350354 7 N 7.629530 5.347565 5.672918 4.499328 2.192085 8 N 2.556217 5.270189 7.411987 2.767268 4.377569 9 N 9.350106 12.702320 13.158465 9.022380 10.172394 10 C 7.206478 5.860754 6.200107 4.067718 2.082461 11 C 6.598682 4.038830 5.264154 3.809655 1.346250 12 C 4.088249 3.016996 5.831319 2.422687 1.445478 13 C 4.036575 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716192 3.810426 5.599014 2.960091 5.057618 16 C 1.738016 4.231369 7.163480 2.935199 4.263674 17 C 1.715054 6.341181 9.529457 4.983078 5.920586 18 C 2.543572 6.356376 8.781547 4.079587 5.339301 19 C 8.190032 11.585158 12.257486 7.987348 9.171813 20 C 3.983391 7.641376 9.480794 4.757583 6.050834 21 C 4.700281 8.732048 10.837191 6.080026 7.044093 22 C 6.074745 9.958451 11.634604 6.967569 7.955086 23 C 6.765589 10.226710 11.217385 6.773258 8.003438 24 C 6.297203 9.318020 9.912786 5.616399 7.143518 25 C 4.981808 7.997852 8.974261 4.478132 6.119565 26 C 5.266010 2.375623 3.626511 2.358306 3.022818 27 C 6.424586 3.625135 2.348262 2.648241 3.667492 28 C 7.594475 4.079165 1.343870 4.033971 4.687410 29 C 7.840896 3.617635 2.352110 4.947475 5.162537 30 C 6.927195 2.343956 3.609553 4.798194 4.724123 31 C 5.606864 1.355061 4.068234 3.686640 3.691416 32 H 7.989834 6.935883 6.850155 4.793044 3.124562 33 H 6.787562 3.435586 5.061917 4.297460 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230074 35 H 2.843675 2.290843 6.229623 3.356775 4.117444 36 H 2.449403 7.251535 10.609175 6.046984 6.844227 37 H 4.424573 8.741821 11.366366 6.581581 7.293195 38 H 6.771749 10.820529 12.683028 7.988676 8.802945 39 H 7.122530 9.758336 9.752003 5.804453 7.472297 40 H 4.925499 7.378254 7.964817 3.630065 5.623260 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874430 4.505248 2.596166 5.991644 6.132073 43 H 7.368070 2.555185 4.509547 5.767774 5.454544 44 H 4.155997 2.315405 6.150324 3.361141 2.073026 45 H 3.492631 3.842521 6.773212 2.725882 2.042647 46 H 4.210568 4.652648 5.473497 2.625123 5.183272 47 H 3.465300 4.391187 6.574231 3.943023 5.961786 48 H 4.611163 3.470747 4.882390 3.360706 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432218 0.000000 9 N 9.180681 11.266007 7.633308 0.000000 10 C 1.321700 1.358179 5.732460 9.951097 0.000000 11 C 2.203915 1.321597 5.668709 11.343276 2.086470 12 C 2.432577 3.602784 3.376637 10.052647 3.471741 13 C 3.301277 4.418385 2.972954 10.017337 4.295527 14 C 4.609169 5.901771 2.478349 10.053093 5.730164 15 C 5.742092 6.940695 3.172764 10.364944 6.788751 16 C 4.705871 6.430175 1.304637 8.894602 5.979296 17 C 6.019022 8.034527 2.306626 7.760896 7.335309 18 C 5.233573 7.363964 1.378587 6.863107 6.539278 19 C 8.245624 10.389564 6.487468 1.163013 9.101153 20 C 5.623014 7.863532 2.462835 5.393642 6.844614 21 C 6.532188 8.787270 3.732538 4.832382 7.708869 22 C 7.258696 9.510344 4.877772 3.510083 8.326677 23 C 7.189266 9.399155 5.090238 2.592327 8.164231 24 C 6.370168 8.537817 4.251958 3.511639 7.347949 25 C 5.536012 7.732292 2.870938 4.834363 6.648151 26 C 4.037245 4.386131 4.430073 11.353616 4.670795 27 C 4.414874 4.498184 5.186818 11.521172 4.799493 28 C 5.503846 5.081557 6.536376 12.835302 5.652953 29 C 6.196273 5.542020 7.211425 13.926229 6.328008 30 C 5.934065 5.447005 6.692509 13.798056 6.230413 31 C 4.923364 4.889161 5.367315 12.578113 5.451622 32 H 2.100731 2.150797 6.350326 9.650680 1.081825 33 H 3.232730 2.148604 6.165634 12.289093 3.146427 34 H 3.241759 5.025681 1.920198 8.168916 4.381443 35 H 5.086011 6.137246 3.322344 10.949204 6.145970 36 H 6.887772 8.923065 3.350449 7.716744 8.187733 37 H 6.896480 9.106727 4.073179 5.635865 8.097490 38 H 8.087407 10.319547 5.836200 3.491699 9.123153 39 H 6.634104 8.687579 4.891994 3.494971 7.491791 40 H 5.129372 7.219089 2.524412 5.648661 6.218981 41 H 4.202750 4.560326 4.929563 10.713062 4.599587 42 H 7.145092 6.270095 8.284601 14.927877 7.155426 43 H 6.730294 6.118315 7.453593 14.711009 6.999412 44 H 3.259958 3.959143 4.090243 10.984721 4.117629 45 H 2.517241 4.185974 2.765744 9.229131 3.746818 46 H 5.642987 6.971458 2.991179 9.638874 6.673581 47 H 6.639222 7.929342 3.469877 10.543119 7.748051 48 H 6.090163 6.953730 4.180075 11.327876 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387403 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897258 3.919183 2.563630 1.534430 0.000000 16 C 5.452025 2.969482 2.522980 1.504239 2.481340 17 C 7.212315 4.789189 4.818859 3.915598 4.673360 18 C 6.673991 4.387661 4.272269 3.671221 4.347379 19 C 10.380647 8.974891 8.933163 8.921608 9.263522 20 C 7.389530 5.369209 5.285662 4.934194 5.478729 21 C 8.377037 6.411814 6.530862 6.146938 6.769665 22 C 9.257469 7.492601 7.598029 7.345312 7.885373 23 C 9.261816 7.685192 7.633258 7.544548 7.934298 24 C 8.377617 6.841151 6.601967 6.599744 6.872360 25 C 7.400274 5.642006 5.346225 5.237602 5.562121 26 C 3.316569 2.517995 1.524987 2.537873 2.998596 27 C 3.738427 3.586334 2.534189 3.623004 3.665290 28 C 4.405994 4.728158 3.809514 4.770664 4.657432 29 C 4.714837 5.088307 4.354032 5.125969 5.096025 30 C 4.381425 4.399276 3.851600 4.424443 4.636970 31 C 3.686113 3.113827 2.564738 3.127634 3.616815 32 H 3.131193 4.458311 5.221127 6.633466 7.639455 33 H 1.081077 2.860788 3.591902 4.875293 5.920106 34 H 4.387222 2.659585 1.923776 2.478443 3.075067 35 H 4.914169 2.738530 2.169111 1.093521 2.154688 36 H 8.130628 5.747301 5.878160 4.951790 5.672469 37 H 8.617683 6.563658 6.822156 6.313203 7.047744 38 H 10.093558 8.353485 8.559684 8.276409 8.864259 39 H 8.628669 7.298801 6.943586 7.075685 7.214174 40 H 6.852810 5.155122 4.629933 4.613452 4.790149 41 H 4.023696 3.825698 2.725091 3.862944 3.818327 42 H 5.547756 6.136479 5.437900 6.176760 6.059783 43 H 5.028740 5.080241 4.700942 5.099463 5.349541 44 H 2.723947 1.091256 2.189299 2.815841 4.227070 45 H 3.301490 1.091359 2.177626 2.730559 4.176701 46 H 6.078976 4.224997 2.786264 2.169696 1.092385 47 H 6.849026 4.712089 3.515158 2.172001 1.093063 48 H 5.880959 4.241782 2.830726 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764506 2.453008 2.425027 25 C 4.161200 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248259 5.758514 10.297914 6.766871 27 C 4.873190 7.238631 6.555016 10.530685 7.372202 28 C 6.128029 8.531623 7.907973 11.865737 8.752136 29 C 6.579245 8.992234 8.555867 12.916999 9.551129 30 C 5.874658 8.222255 7.968543 12.737738 9.099771 31 C 4.533178 6.860412 6.616168 11.497043 7.771500 32 H 6.762823 7.931678 7.047686 8.894247 7.142145 33 H 5.733413 7.629113 7.224376 11.296850 8.087428 34 H 2.433857 4.184538 3.169449 7.105947 3.781329 35 H 2.119229 4.263438 4.332768 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034316 2.687010 4.593497 2.152080 41 H 4.889795 7.134984 6.275430 9.765557 6.905901 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520282 8.783566 8.671075 13.632539 9.877078 44 H 3.385062 5.144570 5.013270 9.890834 6.134801 45 H 2.553286 3.924052 3.538631 8.137540 4.485991 46 H 2.767201 4.798651 4.189574 8.574608 5.085543 47 H 2.690894 4.482724 4.394984 9.433026 5.580775 48 H 3.436289 5.707281 5.403941 10.242495 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039561 9.081598 9.037359 7.929035 6.717920 27 C 8.704113 9.612666 9.368723 8.147021 7.061721 28 C 10.087422 10.996185 10.727832 9.484150 8.423178 29 C 10.850229 11.858673 11.716587 10.527368 9.385013 30 C 10.333484 11.441870 11.462631 10.367932 9.136649 31 C 8.979490 10.111664 10.193812 9.151512 7.888628 32 H 7.913721 8.364063 8.099013 7.338882 6.830133 33 H 9.102868 10.067575 10.128236 9.226203 8.169200 34 H 5.111066 6.005542 5.852683 4.735867 3.543504 35 H 6.804321 8.074474 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287844 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255293 9.049230 8.674141 7.400713 6.416707 42 H 11.927479 12.924906 12.753908 11.544066 10.423578 43 H 11.064543 12.225133 12.328826 11.279845 10.015879 44 H 7.099231 8.258183 8.572057 7.795132 6.558493 45 H 5.426099 6.528202 6.829016 6.110357 4.919282 46 H 6.442526 7.429538 7.308342 6.150656 4.920410 47 H 6.778745 7.934587 8.089219 7.123599 5.811792 48 H 7.832751 8.935564 8.935741 7.822565 6.540416 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641963 5.633942 6.461273 7.226127 7.233143 33 H 3.159587 3.675743 4.089469 4.089981 3.621218 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302342 8.314803 9.602634 10.032607 9.217939 37 H 8.342177 9.147966 10.518382 11.167563 10.526381 38 H 10.059769 10.636400 12.022194 12.855328 12.392429 39 H 8.152414 8.185662 9.468494 10.604079 10.586471 40 H 5.899038 6.126379 7.465021 8.475713 8.319285 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929832 4.987091 4.052829 45 H 3.462660 4.491469 5.717442 6.140855 5.435487 46 H 3.324065 3.654133 4.734216 5.439196 5.222367 47 H 4.008190 4.727354 5.639130 5.959723 5.405590 48 H 2.666692 3.192154 3.927897 4.235059 3.846766 31 32 33 34 35 31 C 0.000000 32 H 6.490852 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012589 4.964668 0.000000 35 H 2.833296 7.123863 4.786841 3.481434 0.000000 36 H 7.858162 8.734155 8.552671 5.226873 5.206688 37 H 9.148973 8.368003 9.279030 5.639149 6.817556 38 H 11.046146 9.117425 10.907630 7.028887 8.943161 39 H 9.447332 7.395271 9.501453 5.023913 8.084839 40 H 7.130744 6.469611 7.582262 2.759453 5.630028 41 H 3.369485 5.291246 4.230559 3.170955 4.522797 42 H 3.390732 8.010118 4.857165 6.933383 6.064862 43 H 2.136296 8.022622 4.128647 6.557717 4.576865 44 H 2.807660 5.154801 2.684974 3.642343 2.563055 45 H 4.106988 4.595872 3.790686 2.555955 3.020458 46 H 4.248089 7.417250 6.255349 2.653780 3.062839 47 H 4.428316 8.595655 6.840219 3.884644 2.513981 48 H 3.064997 7.890089 5.743624 3.748588 2.475805 36 37 38 39 40 36 H 0.000000 37 H 2.313144 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301824 4.959450 4.305411 0.000000 40 H 4.762706 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809938 10.094666 7.337684 5.436643 42 H 11.095404 12.250693 13.926893 11.579332 9.494001 43 H 9.730047 11.174305 13.144505 11.550558 9.240091 44 H 6.035831 7.110394 9.065759 8.310218 6.115987 45 H 4.829719 5.526722 7.346542 6.682414 4.607625 46 H 5.809675 6.878675 8.454967 6.376973 4.040929 47 H 5.372866 6.965425 8.864078 7.541862 5.154625 48 H 6.703382 8.112801 9.925002 8.087722 5.702607 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987248 4.531881 0.000000 45 H 4.567288 7.200093 6.086207 1.772392 0.000000 46 H 3.494975 6.393849 6.057142 4.767434 4.407280 47 H 4.896816 6.873350 5.984931 4.911369 4.822663 48 H 3.556676 5.131636 4.543200 4.416431 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296764 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496895956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000009 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000027 -0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2863 2403. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 0.000000077 -0.000000120 2 9 0.000000214 0.000000675 0.000000381 3 9 0.000000095 0.000000812 0.000000182 4 8 0.000000055 0.000000135 -0.000000010 5 7 0.000000298 -0.000000081 0.000000550 6 7 0.000000103 -0.000000173 0.000000344 7 7 0.000000495 -0.000000049 0.000000841 8 7 -0.000000108 -0.000000168 -0.000000162 9 7 -0.000000413 -0.000001474 -0.000000729 10 6 0.000000325 -0.000000225 0.000000620 11 6 0.000000242 -0.000000001 0.000000660 12 6 0.000000194 0.000000187 0.000000352 13 6 0.000000053 0.000000236 0.000000129 14 6 0.000000013 0.000000389 -0.000000061 15 6 -0.000000115 0.000000476 -0.000000277 16 6 -0.000000006 0.000000068 -0.000000114 17 6 -0.000000144 -0.000000222 -0.000000194 18 6 -0.000000195 -0.000000290 -0.000000349 19 6 -0.000000570 -0.000001168 -0.000000830 20 6 -0.000000181 -0.000000575 -0.000000314 21 6 -0.000000231 -0.000000813 -0.000000359 22 6 -0.000000156 -0.000001056 -0.000000534 23 6 -0.000000249 -0.000001074 -0.000000500 24 6 -0.000000326 -0.000000834 -0.000000411 25 6 -0.000000213 -0.000000559 -0.000000456 26 6 0.000000084 0.000000506 0.000000222 27 6 0.000000166 0.000000518 0.000000086 28 6 0.000000133 0.000000786 0.000000200 29 6 0.000000192 0.000000970 0.000000375 30 6 0.000000298 0.000000917 0.000000349 31 6 0.000000119 0.000000794 0.000000332 32 1 0.000000279 -0.000000440 0.000000605 33 1 0.000000357 0.000000323 0.000000687 34 1 -0.000000081 -0.000000020 -0.000000120 35 1 0.000000026 0.000000473 0.000000064 36 1 -0.000000116 -0.000000321 -0.000000305 37 1 -0.000000188 -0.000000754 -0.000000329 38 1 -0.000000292 -0.000001167 -0.000000514 39 1 -0.000000368 -0.000000823 -0.000000627 40 1 -0.000000258 -0.000000409 -0.000000457 41 1 0.000000053 0.000000391 0.000000043 42 1 0.000000247 0.000001133 0.000000434 43 1 0.000000305 0.000001071 0.000000525 44 1 0.000000232 0.000000238 0.000000442 45 1 0.000000130 -0.000000146 0.000000296 46 1 -0.000000164 0.000000392 -0.000000353 47 1 -0.000000177 0.000000564 -0.000000376 48 1 -0.000000071 0.000000709 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001474 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000038 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= -3.77D-11 DEPred=-2.74D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00219 0.00254 0.00305 0.00397 0.00494 Eigenvalues --- 0.00804 0.00949 0.01298 0.01441 0.01626 Eigenvalues --- 0.01793 0.01899 0.02045 0.02066 0.02070 Eigenvalues --- 0.02129 0.02141 0.02161 0.02174 0.02183 Eigenvalues --- 0.02192 0.02202 0.02212 0.02221 0.02229 Eigenvalues --- 0.02236 0.02255 0.02264 0.02296 0.02413 Eigenvalues --- 0.02441 0.02489 0.03091 0.04566 0.04666 Eigenvalues --- 0.04865 0.05136 0.05471 0.05550 0.05584 Eigenvalues --- 0.05781 0.05985 0.06015 0.06680 0.07119 Eigenvalues --- 0.07345 0.08452 0.08661 0.09764 0.12543 Eigenvalues --- 0.14974 0.15417 0.15806 0.15907 0.15939 Eigenvalues --- 0.15996 0.15999 0.16003 0.16006 0.16017 Eigenvalues --- 0.16021 0.16101 0.16134 0.16875 0.18589 Eigenvalues --- 0.19050 0.19272 0.20455 0.21905 0.22032 Eigenvalues --- 0.22406 0.22679 0.22925 0.23335 0.23733 Eigenvalues --- 0.24051 0.24502 0.24730 0.24780 0.24970 Eigenvalues --- 0.25033 0.25115 0.25698 0.25815 0.26909 Eigenvalues --- 0.27261 0.28062 0.29294 0.29445 0.30929 Eigenvalues --- 0.32405 0.33587 0.34448 0.34465 0.34539 Eigenvalues --- 0.34634 0.34693 0.34760 0.34844 0.35335 Eigenvalues --- 0.35413 0.35449 0.35459 0.35494 0.35506 Eigenvalues --- 0.35687 0.35913 0.35970 0.36444 0.36659 Eigenvalues --- 0.39272 0.40368 0.40737 0.41701 0.42313 Eigenvalues --- 0.43084 0.43909 0.45362 0.45604 0.46554 Eigenvalues --- 0.46655 0.46810 0.46971 0.47465 0.47534 Eigenvalues --- 0.47978 0.48289 0.49609 0.51385 0.51695 Eigenvalues --- 0.52231 0.53732 0.54205 0.56184 0.59191 Eigenvalues --- 0.62973 0.67738 1.25945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.17408980D-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= 2.18786928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 -0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 -0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 -0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 -0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 0.00000 0.00000 0.00001 0.00001 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00001 -0.00001 -1.56633 D15 2.57044 -0.00000 0.00000 -0.00001 -0.00001 2.57043 D16 0.53114 -0.00000 0.00000 -0.00001 -0.00001 0.53113 D17 1.54006 -0.00000 0.00000 -0.00001 -0.00001 1.54006 D18 -0.60636 -0.00000 0.00000 -0.00001 -0.00001 -0.60637 D19 -2.64566 -0.00000 0.00000 -0.00001 -0.00001 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 -0.00000 0.00000 -0.00001 -0.00001 0.91814 D31 3.03379 -0.00000 0.00000 -0.00001 -0.00001 3.03379 D32 -1.13545 -0.00000 0.00000 -0.00001 -0.00001 -1.13545 D33 3.04831 -0.00000 0.00000 -0.00001 -0.00001 3.04830 D34 -1.11923 -0.00000 0.00000 -0.00001 -0.00001 -1.11924 D35 0.99471 0.00000 0.00000 -0.00001 -0.00001 0.99471 D36 -1.14767 -0.00000 0.00000 -0.00000 -0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 -0.00001 -0.00001 0.96798 D38 3.08193 -0.00000 0.00000 -0.00001 -0.00001 3.08192 D39 -1.05376 -0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 0.00000 0.00000 0.00000 0.00000 1.01135 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11130 D53 1.04466 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 -0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 -0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05315 D60 3.08550 0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98859 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80829 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 D66 1.34242 -0.00000 0.00000 -0.00001 -0.00001 1.34241 D67 0.30104 -0.00000 0.00000 -0.00001 -0.00001 0.30102 D68 -2.86857 0.00000 0.00000 -0.00001 -0.00001 -2.86858 D69 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D70 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D71 3.10316 0.00000 0.00000 0.00000 0.00000 3.10316 D72 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D73 2.86903 -0.00000 0.00000 -0.00001 -0.00001 2.86902 D74 -0.27415 -0.00000 0.00000 -0.00001 -0.00001 -0.27416 D75 -0.28887 -0.00000 0.00000 -0.00001 -0.00001 -0.28888 D76 2.85113 -0.00000 0.00000 -0.00001 -0.00001 2.85112 D77 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11181 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11634 0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.787428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964715 7.977472 6.695199 2 9 0 -2.003131 10.812765 2.790480 3 9 0 2.382342 9.359623 -0.049469 4 8 0 1.084528 8.430858 4.470818 5 7 0 1.112608 11.208237 5.094554 6 7 0 2.114112 10.936104 5.958491 7 7 0 2.699030 12.629226 4.575620 8 7 0 -0.487527 7.380557 6.491535 9 7 0 3.764021 4.202890 11.977350 10 6 0 3.038400 11.812937 5.606711 11 6 0 1.479355 12.215166 4.279705 12 6 0 -0.110893 10.438689 5.110344 13 6 0 -0.054232 9.196520 4.177879 14 6 0 -1.351266 8.341293 4.376551 15 6 0 -1.364425 7.115300 3.453922 16 6 0 -1.472842 7.893720 5.807506 17 6 0 -2.182963 7.278235 8.052160 18 6 0 -0.862866 7.032153 7.771471 19 6 0 2.980635 4.685569 11.266065 20 6 0 0.124828 6.437177 8.682565 21 6 0 -0.109503 6.367918 10.064138 22 6 0 0.820643 5.792471 10.914128 23 6 0 2.016764 5.277905 10.392548 24 6 0 2.266450 5.349236 9.015125 25 6 0 1.326676 5.924062 8.173670 26 6 0 0.066393 9.648061 2.726277 27 6 0 1.183172 9.291833 1.968385 28 6 0 1.294980 9.718864 0.653793 29 6 0 0.327566 10.500705 0.041343 30 6 0 -0.791199 10.863456 0.784793 31 6 0 -0.900688 10.436252 2.098346 32 1 0 3.989761 11.868484 6.118737 33 1 0 0.834741 12.611517 3.507625 34 1 0 0.911038 7.992847 5.326939 35 1 0 -2.211546 8.973722 4.140459 36 1 0 -2.733147 7.070313 8.958607 37 1 0 -1.019366 6.782842 10.485361 38 1 0 0.631908 5.746200 11.981249 39 1 0 3.191831 4.951973 8.611893 40 1 0 1.515532 5.972931 7.107172 41 1 0 1.958840 8.682251 2.414588 42 1 0 0.449151 10.815767 -0.988880 43 1 0 -1.580380 11.473004 0.358540 44 1 0 -0.939878 11.090006 4.828548 45 1 0 -0.258192 10.114527 6.141986 46 1 0 -0.481606 6.497543 3.633676 47 1 0 -2.257019 6.511265 3.636145 48 1 0 -1.367278 7.422569 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920402 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642175 4.246252 4.793738 0.000000 5 N 5.442836 3.895251 5.611646 2.846694 0.000000 6 N 5.923743 5.196460 6.217140 3.090223 1.350354 7 N 7.629510 5.347576 5.672922 4.499322 2.192085 8 N 2.556217 5.270191 7.411989 2.767270 4.377569 9 N 9.350106 12.702325 13.158468 9.022384 10.172402 10 C 7.206454 5.860762 6.200124 4.067718 2.082461 11 C 6.598667 4.038840 5.264149 3.809646 1.346250 12 C 4.088233 3.016996 5.831318 2.422687 1.445478 13 C 4.036569 2.887097 4.882004 1.403149 2.499762 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716200 3.810426 5.599017 2.960092 5.057618 16 C 1.738016 4.231368 7.163481 2.935198 4.263669 17 C 1.715054 6.341175 9.529458 4.983075 5.920568 18 C 2.543572 6.356374 8.781548 4.079586 5.339293 19 C 8.190032 11.585162 12.257489 7.987351 9.171819 20 C 3.983391 7.641377 9.480795 4.757583 6.050830 21 C 4.700282 8.732043 10.837187 6.080021 7.044076 22 C 6.074745 9.958449 11.634600 6.967565 7.955074 23 C 6.765588 10.226713 11.217388 6.773260 8.003441 24 C 6.297203 9.318029 9.912794 5.616409 7.143537 25 C 4.981807 7.997860 8.974270 4.478143 6.119582 26 C 5.266006 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648242 3.667494 28 C 7.594473 4.079165 1.343870 4.033972 4.687414 29 C 7.840894 3.617635 2.352110 4.947475 5.162541 30 C 6.927190 2.343956 3.609552 4.798194 4.724128 31 C 5.606858 1.355061 4.068234 3.686640 3.691420 32 H 7.989807 6.935892 6.850179 4.793047 3.124562 33 H 6.787552 3.435597 5.061897 4.297447 2.136527 34 H 4.110210 4.783089 5.739214 0.977188 3.230072 35 H 2.843673 2.290842 6.229624 3.356775 4.117444 36 H 2.449404 7.251528 10.609175 6.046980 6.844206 37 H 4.424574 8.741811 11.366357 6.581569 7.293164 38 H 6.771750 10.820524 12.683021 7.988668 8.802925 39 H 7.122529 9.758348 9.752018 5.804470 7.472328 40 H 4.925497 7.378266 7.964832 3.630087 5.623292 41 H 6.562144 4.514155 2.590321 2.248489 3.778747 42 H 8.874427 4.505248 2.596166 5.991645 6.132078 43 H 7.368064 2.555185 4.509547 5.767774 5.454550 44 H 4.155985 2.315403 6.150319 3.361140 2.073026 45 H 3.492608 3.842517 6.773213 2.725884 2.042647 46 H 4.210575 4.652651 5.473505 2.625127 5.183273 47 H 3.465315 4.391185 6.574234 3.943025 5.961785 48 H 4.611171 3.470749 4.882391 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432215 0.000000 9 N 9.180688 11.266008 7.633308 0.000000 10 C 1.321700 1.358179 5.732457 9.951099 0.000000 11 C 2.203914 1.321597 5.668708 11.343280 2.086470 12 C 2.432576 3.602784 3.376642 10.052658 3.471741 13 C 3.301280 4.418384 2.972956 10.017342 4.295529 14 C 4.609168 5.901771 2.478349 10.053093 5.730164 15 C 5.742094 6.940696 3.172760 10.364937 6.788753 16 C 4.705863 6.430169 1.304637 8.894601 5.979288 17 C 6.018996 8.034506 2.306626 7.760895 7.335283 18 C 5.233558 7.363952 1.378586 6.863107 6.539263 19 C 8.245629 10.389564 6.487468 1.163013 9.101153 20 C 5.623005 7.863523 2.462836 5.393642 6.844602 21 C 6.532161 8.787244 3.732537 4.832382 7.708838 22 C 7.258675 9.510323 4.877772 3.510083 8.326651 23 C 7.189267 9.399152 5.090238 2.592327 8.164228 24 C 6.370190 8.537832 4.251959 3.511639 7.347967 25 C 5.536031 7.732305 2.870939 4.834363 6.648167 26 C 4.037254 4.386136 4.430075 11.353620 4.670805 27 C 4.414887 4.498187 5.186820 11.521176 4.799506 28 C 5.503860 5.081564 6.536378 12.835305 5.652969 29 C 6.196287 5.542031 7.211427 13.926233 6.328025 30 C 5.934076 5.447018 6.692510 13.798061 6.230428 31 C 4.923373 4.889171 5.367316 12.578117 5.451633 32 H 2.100731 2.150797 6.350321 9.650681 1.081825 33 H 3.232730 2.148604 6.165635 12.289098 3.146427 34 H 3.241761 5.025675 1.920199 8.168919 4.381442 35 H 5.086011 6.137249 3.322345 10.949205 6.145972 36 H 6.887740 8.923040 3.350449 7.716742 8.187701 37 H 6.896436 9.106685 4.073177 5.635865 8.097441 38 H 8.087376 10.319515 5.836199 3.491698 9.123115 39 H 6.634143 8.687610 4.891995 3.494971 7.491828 40 H 5.129411 7.219120 2.524414 5.648661 6.219018 41 H 4.202763 4.560324 4.929565 10.713065 4.599598 42 H 7.145107 6.270108 8.284602 14.927881 7.155444 43 H 6.730304 6.118330 7.453595 14.711013 6.999427 44 H 3.259956 3.959144 4.090252 10.984735 4.117628 45 H 2.517238 4.185974 2.765749 9.229145 3.746816 46 H 5.642991 6.971459 2.991172 9.638863 6.673584 47 H 6.639223 7.929343 3.469873 10.543112 7.748052 48 H 6.090167 6.953732 4.180070 11.327867 6.995307 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452021 2.969479 2.522980 1.504239 2.481340 17 C 7.212300 4.789178 4.818855 3.915599 4.673365 18 C 6.673983 4.387659 4.272268 3.671221 4.347379 19 C 10.380650 8.974900 8.933167 8.921607 9.263515 20 C 7.389525 5.369211 5.285664 4.934194 5.478726 21 C 8.377019 6.411806 6.530857 6.146937 6.769665 22 C 9.257455 7.492597 7.598027 7.345311 7.885371 23 C 9.261817 7.685200 7.633262 7.544547 7.934292 24 C 8.377632 6.841170 6.601978 6.599745 6.872351 25 C 7.400288 5.642024 5.346236 5.237603 5.562113 26 C 3.316569 2.517995 1.524987 2.537874 2.998598 27 C 3.738422 3.586334 2.534190 3.623005 3.665293 28 C 4.405991 4.728157 3.809514 4.770665 4.657435 29 C 4.714839 5.088307 4.354032 5.125969 5.096028 30 C 4.381432 4.399276 3.851600 4.424444 4.636972 31 C 3.686118 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221131 6.633466 7.639458 33 H 1.081077 2.860789 3.591896 4.875293 5.920104 34 H 4.387216 2.659587 1.923777 2.478441 3.075064 35 H 4.914173 2.738530 2.169111 1.093521 2.154688 36 H 8.130609 5.747287 5.878155 4.951790 5.672476 37 H 8.617652 6.563639 6.822145 6.313200 7.047747 38 H 10.093536 8.353475 8.559678 8.276407 8.864259 39 H 8.628697 7.298828 6.943601 7.075687 7.214161 40 H 6.852838 5.155151 4.629951 4.613454 4.790136 41 H 4.023688 3.825699 2.725092 3.862946 3.818330 42 H 5.547759 6.136479 5.437900 6.176760 6.059786 43 H 5.028749 5.080240 4.700942 5.099463 5.349543 44 H 2.723949 1.091256 2.189299 2.815843 4.227071 45 H 3.301491 1.091359 2.177626 2.730556 4.176698 46 H 6.078975 4.224998 2.786267 2.169697 1.092385 47 H 6.849025 4.712088 3.515158 2.172001 1.093063 48 H 5.880959 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469568 4.230630 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452479 2.424804 23 C 6.327910 5.207346 4.270796 1.429314 2.801317 24 C 5.544864 4.944251 3.764505 2.453007 2.425027 25 C 4.161200 3.763790 2.486710 3.719187 1.402391 26 C 3.865349 6.248256 5.758513 10.297917 6.766872 27 C 4.873190 7.238630 6.555016 10.530688 7.372203 28 C 6.128029 8.531622 7.907974 11.865740 8.752137 29 C 6.579245 8.992233 8.555867 12.917003 9.551130 30 C 5.874658 8.222252 7.968543 12.737742 9.099772 31 C 4.533177 6.860408 6.616167 11.497047 7.771501 32 H 6.762814 7.931648 7.047668 8.894245 7.142130 33 H 5.733411 7.629104 7.224372 11.296853 8.087426 34 H 2.433856 4.184535 3.169448 7.105950 3.781331 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607470 2.940251 37 H 4.829288 2.742234 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648684 2.674499 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275431 9.765561 6.905903 42 H 7.643512 10.058954 9.632282 13.934540 10.621398 43 H 6.520281 8.783563 8.671074 13.632543 9.877079 44 H 3.385064 5.144563 5.013272 9.890847 6.134808 45 H 2.553280 3.924036 3.538627 8.137553 4.485995 46 H 2.767199 4.798655 4.189572 8.574597 5.085537 47 H 2.690895 4.482734 4.394986 9.433019 5.580774 48 H 3.436289 5.707287 5.403940 10.242487 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081595 9.037362 7.929045 6.717929 27 C 8.704108 9.612663 9.368726 8.147030 7.061731 28 C 10.087418 10.996182 10.727835 9.484159 8.423186 29 C 10.850225 11.858670 11.716590 10.527377 9.385021 30 C 10.333480 11.441868 11.462634 10.367940 9.136657 31 C 8.979485 10.111662 10.193815 9.151521 7.888636 32 H 7.913683 8.364031 8.099007 7.338901 6.830149 33 H 9.102856 10.067565 10.128238 9.226216 8.169212 34 H 5.111061 6.005539 5.852686 4.735877 3.543515 35 H 6.804320 8.074473 8.403945 7.546636 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143165 1.084192 41 H 8.255289 9.049227 8.674144 7.400723 6.416717 42 H 11.927475 12.924903 12.753910 11.544074 10.423586 43 H 11.064538 12.225130 12.328829 11.279853 10.015887 44 H 7.099228 8.258183 8.572068 7.795153 6.558513 45 H 5.426091 6.528200 6.829028 6.110380 4.919303 46 H 6.442523 7.429533 7.308332 6.150643 4.920397 47 H 6.778750 7.934589 8.089213 7.123587 5.811781 48 H 7.832750 8.935562 8.935734 7.822556 6.540407 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641975 5.633959 6.461295 7.226148 7.233161 33 H 3.159579 3.675727 4.089452 4.089972 3.621217 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302338 8.314801 9.602633 10.032605 9.217935 37 H 8.342166 9.147956 10.518372 11.167554 10.526371 38 H 10.059763 10.636393 12.022187 12.855322 12.392423 39 H 8.152428 8.185677 9.468508 10.604093 10.586484 40 H 5.899053 6.126395 7.465036 8.475727 8.319298 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740681 3.990151 4.929828 4.987086 4.052824 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324070 3.654140 4.734223 5.439202 5.222372 47 H 4.008190 4.727356 5.639132 5.959724 5.405589 48 H 2.666692 3.192154 3.927898 4.235061 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490865 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012589 4.964659 0.000000 35 H 2.833296 7.123864 4.786846 3.481434 0.000000 36 H 7.858157 8.734117 8.552659 5.226869 5.206687 37 H 9.148963 8.367946 9.279007 5.639139 6.817554 38 H 11.046140 9.117379 10.907613 7.028881 8.943160 39 H 9.447346 7.395313 9.501476 5.023928 8.084842 40 H 7.130758 6.469650 7.582285 2.759475 5.630031 41 H 3.369485 5.291262 4.230539 3.170955 4.522798 42 H 3.390732 8.010141 4.857156 6.933383 6.064862 43 H 2.136296 8.022640 4.128651 6.557717 4.576865 44 H 2.807657 5.154800 2.684978 3.642346 2.563058 45 H 4.106986 4.595869 3.790688 2.555959 3.020453 46 H 4.248094 7.417255 6.255345 2.653777 3.062839 47 H 4.428316 8.595657 6.840217 3.884643 2.513979 48 H 3.064999 7.890095 5.743621 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809929 10.094660 7.337700 5.436661 42 H 11.095402 12.250683 13.926886 11.579345 9.494014 43 H 9.730042 11.174295 13.144499 11.550571 9.240103 44 H 6.035821 7.110381 9.065755 8.310245 6.116014 45 H 4.829699 5.526701 7.346533 6.682445 4.607657 46 H 5.809681 6.878675 8.454963 6.376957 4.040910 47 H 5.372879 6.965436 8.864084 7.541845 5.154607 48 H 6.703390 8.112803 9.925000 8.087709 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987243 4.531877 0.000000 45 H 4.567291 7.200092 6.086205 1.772392 0.000000 46 H 3.494982 6.393856 6.057147 4.767437 4.407279 47 H 4.896820 6.873351 5.984930 4.911370 4.822659 48 H 3.556675 5.131638 4.543202 4.416432 4.737033 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497024366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000001 0.000007 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1156. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 0.000000012 -0.000000048 2 9 0.000000185 0.000000712 0.000000393 3 9 0.000000087 0.000000798 0.000000184 4 8 -0.000000013 0.000000181 -0.000000134 5 7 0.000000117 0.000000202 0.000000338 6 7 0.000000373 -0.000000463 0.000000815 7 7 0.000000015 -0.000000179 0.000000687 8 7 0.000000049 -0.000000171 -0.000000230 9 7 -0.000000372 -0.000001507 -0.000000695 10 6 0.000000315 -0.000000164 0.000000424 11 6 0.000000621 0.000000316 0.000000557 12 6 0.000000125 0.000000030 0.000000242 13 6 0.000000085 0.000000236 0.000000147 14 6 -0.000000003 0.000000164 -0.000000039 15 6 -0.000000136 0.000000584 -0.000000227 16 6 -0.000000325 0.000000292 -0.000000239 17 6 -0.000000056 -0.000000212 -0.000000386 18 6 -0.000000204 -0.000000355 0.000000056 19 6 -0.000000346 -0.000001281 -0.000000639 20 6 -0.000000236 -0.000000519 -0.000000491 21 6 -0.000000242 -0.000000756 -0.000000479 22 6 -0.000000402 -0.000000978 -0.000000441 23 6 -0.000000310 -0.000001037 -0.000000574 24 6 -0.000000299 -0.000000773 -0.000000681 25 6 -0.000000313 -0.000000554 -0.000000419 26 6 0.000000179 0.000000498 0.000000235 27 6 0.000000123 0.000000530 0.000000122 28 6 0.000000092 0.000000826 0.000000148 29 6 0.000000269 0.000000927 0.000000404 30 6 0.000000252 0.000000933 0.000000444 31 6 0.000000169 0.000000726 0.000000195 32 1 0.000000294 -0.000000479 0.000000645 33 1 0.000000438 0.000000244 0.000000871 34 1 -0.000000036 -0.000000107 0.000000007 35 1 0.000000068 0.000000465 0.000000090 36 1 -0.000000175 -0.000000372 -0.000000296 37 1 -0.000000185 -0.000000807 -0.000000307 38 1 -0.000000305 -0.000001200 -0.000000472 39 1 -0.000000323 -0.000000809 -0.000000615 40 1 -0.000000206 -0.000000397 -0.000000455 41 1 0.000000016 0.000000387 0.000000070 42 1 0.000000249 0.000001140 0.000000419 43 1 0.000000302 0.000001081 0.000000511 44 1 0.000000223 0.000000227 0.000000521 45 1 0.000000158 -0.000000030 0.000000314 46 1 -0.000000144 0.000000394 -0.000000365 47 1 -0.000000148 0.000000552 -0.000000389 48 1 -0.000000073 0.000000693 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001507 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000056 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= -2.18D-11 DEPred=-5.79D-12 R= 3.77D+00 Trust test= 3.77D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00218 0.00247 0.00309 0.00392 0.00553 Eigenvalues --- 0.00808 0.00939 0.01292 0.01452 0.01625 Eigenvalues --- 0.01793 0.01899 0.02045 0.02065 0.02068 Eigenvalues --- 0.02129 0.02140 0.02162 0.02174 0.02183 Eigenvalues --- 0.02192 0.02202 0.02212 0.02221 0.02229 Eigenvalues --- 0.02236 0.02255 0.02265 0.02294 0.02412 Eigenvalues --- 0.02443 0.02487 0.03087 0.04566 0.04658 Eigenvalues --- 0.04873 0.05133 0.05468 0.05546 0.05584 Eigenvalues --- 0.05802 0.05965 0.06030 0.06682 0.07133 Eigenvalues --- 0.07318 0.08451 0.08617 0.09776 0.12543 Eigenvalues --- 0.14987 0.15422 0.15780 0.15901 0.15939 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16016 Eigenvalues --- 0.16020 0.16107 0.16137 0.16877 0.18573 Eigenvalues --- 0.18952 0.19289 0.20557 0.21896 0.22017 Eigenvalues --- 0.22282 0.22671 0.22925 0.23339 0.23724 Eigenvalues --- 0.24039 0.24585 0.24719 0.24771 0.24972 Eigenvalues --- 0.25037 0.25112 0.25709 0.25816 0.26953 Eigenvalues --- 0.27250 0.28054 0.29304 0.29434 0.30918 Eigenvalues --- 0.32392 0.33584 0.34449 0.34466 0.34538 Eigenvalues --- 0.34660 0.34699 0.34771 0.34844 0.35335 Eigenvalues --- 0.35413 0.35449 0.35457 0.35494 0.35505 Eigenvalues --- 0.35688 0.35916 0.35973 0.36442 0.36735 Eigenvalues --- 0.39292 0.40368 0.40803 0.41732 0.42310 Eigenvalues --- 0.43096 0.43954 0.45354 0.45567 0.46528 Eigenvalues --- 0.46660 0.46810 0.46923 0.47482 0.47536 Eigenvalues --- 0.47983 0.48317 0.49574 0.51375 0.51670 Eigenvalues --- 0.52359 0.53751 0.54183 0.56181 0.59173 Eigenvalues --- 0.62855 0.67783 1.25868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.27582130D-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= 2.17615955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 -0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 -0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26631 0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 -0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 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0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.463088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977462 6.695197 2 9 0 -2.003126 10.812775 2.790486 3 9 0 2.382337 9.359613 -0.049469 4 8 0 1.084526 8.430852 4.470817 5 7 0 1.112615 11.208235 5.094550 6 7 0 2.114128 10.936099 5.958477 7 7 0 2.699034 12.629223 4.575603 8 7 0 -0.487529 7.380560 6.491538 9 7 0 3.764024 4.202904 11.977355 10 6 0 3.038413 11.812931 5.606689 11 6 0 1.479355 12.215166 4.279700 12 6 0 -0.110887 10.438687 5.110349 13 6 0 -0.054232 9.196519 4.177881 14 6 0 -1.351268 8.341295 4.376553 15 6 0 -1.364432 7.115304 3.453923 16 6 0 -1.472845 7.893721 5.807507 17 6 0 -2.182969 7.278223 8.052157 18 6 0 -0.862870 7.032149 7.771471 19 6 0 2.980636 4.685580 11.266069 20 6 0 0.124824 6.437176 8.682567 21 6 0 -0.109517 6.367895 10.064136 22 6 0 0.820630 5.792452 10.914127 23 6 0 2.016764 5.277911 10.392551 24 6 0 2.266460 5.349263 9.015131 25 6 0 1.326685 5.924085 8.173675 26 6 0 0.066393 9.648061 2.726280 27 6 0 1.183169 9.291828 1.968386 28 6 0 1.294977 9.718860 0.653794 29 6 0 0.327567 10.500706 0.041346 30 6 0 -0.791196 10.863462 0.784798 31 6 0 -0.900686 10.436258 2.098350 32 1 0 3.989780 11.868475 6.118706 33 1 0 0.834734 12.611519 3.507628 34 1 0 0.911037 7.992842 5.326939 35 1 0 -2.211546 8.973728 4.140463 36 1 0 -2.733155 7.070296 8.958602 37 1 0 -1.019391 6.782799 10.485357 38 1 0 0.631885 5.746165 11.981246 39 1 0 3.191851 4.952020 8.611902 40 1 0 1.515550 5.972970 7.107180 41 1 0 1.958834 8.682242 2.414587 42 1 0 0.449152 10.815768 -0.988877 43 1 0 -1.580374 11.473014 0.358546 44 1 0 -0.939874 11.090005 4.828561 45 1 0 -0.258177 10.114523 6.141991 46 1 0 -0.481613 6.497545 3.633675 47 1 0 -2.257026 6.511271 3.636147 48 1 0 -1.367285 7.422575 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642179 4.246253 4.793735 0.000000 5 N 5.442850 3.895246 5.611643 2.846697 0.000000 6 N 5.923764 5.196456 6.217127 3.090222 1.350354 7 N 7.629526 5.347563 5.672913 4.499325 2.192085 8 N 2.556217 5.270191 7.411987 2.767270 4.377571 9 N 9.350106 12.702322 13.158465 9.022381 10.172395 10 C 7.206475 5.860753 6.200108 4.067719 2.082461 11 C 6.598678 4.038828 5.264149 3.809651 1.346250 12 C 4.088244 3.016998 5.831319 2.422687 1.445479 13 C 4.036573 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008112 5.879324 2.439262 3.847802 15 C 3.716194 3.810429 5.599014 2.960091 5.057618 16 C 1.738016 4.231370 7.163480 2.935200 4.263674 17 C 1.715054 6.341181 9.529457 4.983078 5.920583 18 C 2.543572 6.356377 8.781547 4.079588 5.339301 19 C 8.190032 11.585159 12.257486 7.987349 9.171814 20 C 3.983391 7.641378 9.480794 4.757584 6.050834 21 C 4.700281 8.732050 10.837192 6.080028 7.044095 22 C 6.074745 9.958453 11.634604 6.967570 7.955088 23 C 6.765589 10.226712 11.217385 6.773259 8.003439 24 C 6.297204 9.318022 9.912785 5.616400 7.143518 25 C 4.981808 7.997853 8.974261 4.478133 6.119565 26 C 5.266009 2.375624 3.626511 2.358305 3.022818 27 C 6.424585 3.625135 2.348262 2.648240 3.667492 28 C 7.594474 4.079165 1.343870 4.033970 4.687410 29 C 7.840896 3.617635 2.352110 4.947474 5.162535 30 C 6.927194 2.343956 3.609552 4.798193 4.724122 31 C 5.606863 1.355061 4.068234 3.686640 3.691415 32 H 7.989831 6.935883 6.850157 4.793046 3.124562 33 H 6.787558 3.435583 5.061908 4.297454 2.136527 34 H 4.110214 4.783091 5.739212 0.977188 3.230076 35 H 2.843674 2.290845 6.229623 3.356775 4.117444 36 H 2.449403 7.251534 10.609174 6.046984 6.844222 37 H 4.424573 8.741824 11.366367 6.581583 7.293197 38 H 6.771749 10.820531 12.683028 7.988678 8.802948 39 H 7.122530 9.758336 9.752002 5.804454 7.472296 40 H 4.925499 7.378254 7.964816 3.630065 5.623258 41 H 6.562143 4.514155 2.590321 2.248487 3.778747 42 H 8.874429 4.505248 2.596166 5.991643 6.132071 43 H 7.368069 2.555185 4.509546 5.767774 5.454543 44 H 4.155990 2.315408 6.150327 3.361141 2.073026 45 H 3.492627 3.842524 6.773211 2.725880 2.042647 46 H 4.210569 4.652652 5.473499 2.625124 5.183273 47 H 3.465305 4.391189 6.574230 3.943024 5.961785 48 H 4.611165 3.470751 4.882388 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437863 6.432219 0.000000 9 N 9.180684 11.266010 7.633308 0.000000 10 C 1.321701 1.358178 5.732463 9.951100 0.000000 11 C 2.203915 1.321597 5.668709 11.343277 2.086470 12 C 2.432576 3.602784 3.376638 10.052646 3.471741 13 C 3.301279 4.418383 2.972955 10.017338 4.295527 14 C 4.609171 5.901770 2.478349 10.053093 5.730165 15 C 5.742094 6.940693 3.172763 10.364942 6.788751 16 C 4.705872 6.430174 1.304637 8.894602 5.979296 17 C 6.019019 8.034524 2.306626 7.760896 7.335306 18 C 5.233573 7.363964 1.378587 6.863107 6.539278 19 C 8.245627 10.389567 6.487468 1.163013 9.101157 20 C 5.623015 7.863533 2.462835 5.393642 6.844616 21 C 6.532191 8.787273 3.732538 4.832382 7.708872 22 C 7.258698 9.510348 4.877773 3.510083 8.326681 23 C 7.189268 9.399157 5.090238 2.592327 8.164234 24 C 6.370170 8.537818 4.251958 3.511639 7.347951 25 C 5.536014 7.732291 2.870937 4.834363 6.648153 26 C 4.037246 4.386128 4.430074 11.353616 4.670795 27 C 4.414877 4.498181 5.186818 11.521173 4.799494 28 C 5.503848 5.081552 6.536377 12.835302 5.652952 29 C 6.196274 5.542015 7.211426 13.926229 6.328007 30 C 5.934066 5.447001 6.692510 13.798057 6.230412 31 C 4.923365 4.889157 5.367316 12.578114 5.451621 32 H 2.100731 2.150797 6.350329 9.650685 1.081825 33 H 3.232730 2.148603 6.165633 12.289094 3.146427 34 H 3.241764 5.025681 1.920199 8.168917 4.381446 35 H 5.086013 6.137246 3.322344 10.949204 6.145971 36 H 6.887767 8.923061 3.350449 7.716745 8.187729 37 H 6.896483 9.106730 4.073179 5.635865 8.097493 38 H 8.087410 10.319551 5.836201 3.491699 9.123157 39 H 6.634105 8.687578 4.891993 3.494971 7.491792 40 H 5.129372 7.219087 2.524411 5.648661 6.218981 41 H 4.202754 4.560323 4.929563 10.713062 4.599589 42 H 7.145093 6.270090 8.284602 14.927877 7.155425 43 H 6.730294 6.118310 7.453595 14.711010 6.999410 44 H 3.259957 3.959145 4.090242 10.984719 4.117629 45 H 2.517239 4.185974 2.765744 9.229128 3.746817 46 H 5.642990 6.971457 2.991176 9.638870 6.673582 47 H 6.639225 7.929340 3.469876 10.543119 7.748052 48 H 6.090164 6.953726 4.180073 11.327872 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563629 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789185 4.818858 3.915598 4.673361 18 C 6.673990 4.387659 4.272269 3.671221 4.347379 19 C 10.380648 8.974890 8.933163 8.921607 9.263520 20 C 7.389530 5.369208 5.285663 4.934194 5.478728 21 C 8.377039 6.411814 6.530863 6.146938 6.769664 22 C 9.257472 7.492601 7.598030 7.345312 7.885372 23 C 9.261817 7.685192 7.633259 7.544547 7.934297 24 C 8.377616 6.841150 6.601967 6.599744 6.872359 25 C 7.400273 5.642004 5.346225 5.237602 5.562120 26 C 3.316565 2.517995 1.524988 2.537874 2.998597 27 C 3.738422 3.586335 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809514 4.770664 4.657433 29 C 4.714831 5.088308 4.354032 5.125970 5.096026 30 C 4.381420 4.399277 3.851600 4.424445 4.636972 31 C 3.686108 3.113828 2.564739 3.127635 3.616818 32 H 3.131193 4.458311 5.221128 6.633467 7.639456 33 H 1.081077 2.860789 3.591897 4.875290 5.920101 34 H 4.387222 2.659586 1.923777 2.478442 3.075064 35 H 4.914169 2.738532 2.169111 1.093521 2.154688 36 H 8.130624 5.747296 5.878159 4.951790 5.672471 37 H 8.617686 6.563659 6.822157 6.313204 7.047743 38 H 10.093562 8.353485 8.559685 8.276410 8.864258 39 H 8.628668 7.298799 6.943585 7.075684 7.214171 40 H 6.852806 5.155120 4.629933 4.613451 4.790147 41 H 4.023692 3.825699 2.725091 3.862943 3.818325 42 H 5.547750 6.136480 5.437900 6.176761 6.059785 43 H 5.028735 5.080242 4.700943 5.099464 5.349544 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730560 4.176701 46 H 6.078974 4.224997 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429314 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297914 6.766872 27 C 4.873189 7.238630 6.555016 10.530685 7.372202 28 C 6.128028 8.531623 7.907973 11.865737 8.752136 29 C 6.579246 8.992234 8.555867 12.917000 9.551130 30 C 5.874659 8.222255 7.968544 12.737739 9.099772 31 C 4.533179 6.860411 6.616169 11.497044 7.771501 32 H 6.762824 7.931675 7.047687 8.894251 7.142148 33 H 5.733410 7.629110 7.224375 11.296850 8.087427 34 H 2.433857 4.184539 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829291 2.742230 2.729808 4.583454 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675855 3.408422 40 H 3.782715 4.034317 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765557 6.905901 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520283 8.783566 8.671076 13.632540 9.877079 44 H 3.385059 5.144563 5.013266 9.890832 6.134799 45 H 2.553285 3.924048 3.538628 8.137537 4.485989 46 H 2.767200 4.798651 4.189573 8.574604 5.085540 47 H 2.690895 4.482727 4.394985 9.433025 5.580775 48 H 3.436289 5.707283 5.403941 10.242492 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039563 9.081599 9.037360 7.929036 6.717920 27 C 8.704114 9.612667 9.368723 8.147021 7.061721 28 C 10.087423 10.996186 10.727832 9.484150 8.423178 29 C 10.850230 11.858673 11.716588 10.527368 9.385013 30 C 10.333485 11.441872 11.462632 10.367932 9.136649 31 C 8.979491 10.111666 10.193813 9.151512 7.888628 32 H 7.913724 8.364068 8.099017 7.338885 6.830135 33 H 9.102870 10.067577 10.128236 9.226201 8.169197 34 H 5.111068 6.005544 5.852684 4.735867 3.543505 35 H 6.804321 8.074474 8.403944 7.546633 6.171402 36 H 2.932413 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255293 9.049230 8.674141 7.400713 6.416707 42 H 11.927480 12.924906 12.753908 11.544066 10.423578 43 H 11.064544 12.225134 12.328827 11.279846 10.015880 44 H 7.099229 8.258181 8.572055 7.795130 6.558491 45 H 5.426098 6.528201 6.829014 6.110354 4.919278 46 H 6.442523 7.429535 7.308338 6.150653 4.920407 47 H 6.778746 7.934587 8.089219 7.123599 5.811793 48 H 7.832750 8.935563 8.935739 7.822563 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641964 5.633944 6.461274 7.226126 7.233142 33 H 3.159579 3.675734 4.089459 4.089971 3.621210 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057818 4.104751 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342178 9.147967 10.518383 11.167565 10.526383 38 H 10.059770 10.636401 12.022195 12.855329 12.392431 39 H 8.152414 8.185662 9.468494 10.604079 10.586471 40 H 5.899037 6.126378 7.465020 8.475713 8.319285 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929836 4.987094 4.052832 45 H 3.462661 4.491469 5.717442 6.140856 5.435489 46 H 3.324068 3.654136 4.734219 5.439200 5.222372 47 H 4.008190 4.727353 5.639129 5.959723 5.405591 48 H 2.666692 3.192151 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490852 0.000000 33 H 3.119217 4.162229 0.000000 34 H 4.435809 5.012593 4.964665 0.000000 35 H 2.833297 7.123865 4.786840 3.481434 0.000000 36 H 7.858161 8.734151 8.552667 5.226873 5.206687 37 H 9.148975 8.368006 9.279034 5.639152 6.817557 38 H 11.046148 9.117429 10.907633 7.028890 8.943162 39 H 9.447332 7.395274 9.501450 5.023913 8.084838 40 H 7.130744 6.469612 7.582257 2.759452 5.630027 41 H 3.369485 5.291249 4.230551 3.170953 4.522796 42 H 3.390732 8.010117 4.857155 6.933381 6.064863 43 H 2.136296 8.022621 4.128639 6.557717 4.576867 44 H 2.807664 5.154801 2.684978 3.642344 2.563056 45 H 4.106990 4.595870 3.790688 2.555955 3.020461 46 H 4.248093 7.417252 6.255345 2.653776 3.062839 47 H 4.428318 8.595657 6.840214 3.884643 2.513980 48 H 3.064999 7.890088 5.743618 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313142 0.000000 38 H 4.713088 2.457439 0.000000 39 H 6.301825 4.959450 4.305412 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809939 10.094667 7.337683 5.436642 42 H 11.095404 12.250694 13.926894 11.579331 9.494000 43 H 9.730046 11.174307 13.144507 11.550558 9.240091 44 H 6.035822 7.110393 9.065757 8.310215 6.115983 45 H 4.829714 5.526722 7.346541 6.682409 4.607620 46 H 5.809676 6.878672 8.454963 6.376970 4.040926 47 H 5.372870 6.965426 8.864078 7.541861 5.154626 48 H 6.703384 8.112801 9.925000 8.087718 5.702604 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987252 4.531885 0.000000 45 H 4.567287 7.200093 6.086210 1.772392 0.000000 46 H 3.494976 6.393853 6.057147 4.767435 4.407279 47 H 4.896815 6.873350 5.984933 4.911369 4.822664 48 H 3.556672 5.131637 4.543204 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497720044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000006 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3144 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3259 486. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 0.000000113 -0.000000122 2 9 0.000000256 0.000000652 0.000000440 3 9 0.000000125 0.000000811 0.000000150 4 8 0.000000026 0.000000046 0.000000027 5 7 0.000000233 -0.000000023 0.000000510 6 7 0.000000188 -0.000000136 0.000000369 7 7 0.000000417 0.000000039 0.000000718 8 7 -0.000000184 -0.000000029 -0.000000206 9 7 -0.000000501 -0.000001432 -0.000000809 10 6 0.000000294 -0.000000398 0.000000683 11 6 0.000000293 0.000000002 0.000000731 12 6 0.000000228 0.000000036 0.000000339 13 6 0.000000087 0.000000330 0.000000101 14 6 0.000000047 0.000000390 -0.000000045 15 6 -0.000000114 0.000000476 -0.000000270 16 6 0.000000011 -0.000000040 -0.000000106 17 6 -0.000000131 -0.000000226 -0.000000218 18 6 -0.000000139 -0.000000363 -0.000000330 19 6 -0.000000175 -0.000001392 -0.000000474 20 6 -0.000000195 -0.000000544 -0.000000354 21 6 -0.000000230 -0.000000785 -0.000000429 22 6 -0.000000328 -0.000000974 -0.000000475 23 6 -0.000000419 -0.000000983 -0.000000619 24 6 -0.000000333 -0.000000801 -0.000000653 25 6 -0.000000258 -0.000000555 -0.000000455 26 6 0.000000058 0.000000520 0.000000164 27 6 0.000000096 0.000000556 0.000000137 28 6 0.000000145 0.000000747 0.000000247 29 6 0.000000212 0.000000984 0.000000318 30 6 0.000000236 0.000000929 0.000000405 31 6 0.000000202 0.000000692 0.000000375 32 1 0.000000308 -0.000000412 0.000000634 33 1 0.000000355 0.000000336 0.000000684 34 1 -0.000000089 0.000000014 -0.000000059 35 1 0.000000045 0.000000501 0.000000034 36 1 -0.000000146 -0.000000346 -0.000000264 37 1 -0.000000180 -0.000000761 -0.000000316 38 1 -0.000000268 -0.000001191 -0.000000471 39 1 -0.000000326 -0.000000845 -0.000000603 40 1 -0.000000250 -0.000000424 -0.000000428 41 1 0.000000027 0.000000426 0.000000029 42 1 0.000000252 0.000001143 0.000000403 43 1 0.000000289 0.000001081 0.000000514 44 1 0.000000225 0.000000260 0.000000395 45 1 0.000000118 -0.000000087 0.000000255 46 1 -0.000000181 0.000000411 -0.000000373 47 1 -0.000000177 0.000000550 -0.000000376 48 1 -0.000000074 0.000000699 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001432 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000043 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 DE= 1.27D-11 DEPred=-6.46D-12 R=-1.97D+00 Trust test=-1.97D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00221 0.00255 0.00305 0.00398 0.00473 Eigenvalues --- 0.00803 0.00951 0.01306 0.01443 0.01625 Eigenvalues --- 0.01793 0.01900 0.02046 0.02067 0.02072 Eigenvalues --- 0.02129 0.02142 0.02161 0.02175 0.02184 Eigenvalues --- 0.02192 0.02202 0.02212 0.02222 0.02229 Eigenvalues --- 0.02236 0.02256 0.02265 0.02296 0.02415 Eigenvalues --- 0.02443 0.02490 0.03081 0.04572 0.04676 Eigenvalues --- 0.04866 0.05147 0.05470 0.05553 0.05584 Eigenvalues --- 0.05769 0.06006 0.06044 0.06686 0.07109 Eigenvalues --- 0.07391 0.08450 0.08667 0.09777 0.12529 Eigenvalues --- 0.14970 0.15408 0.15828 0.15921 0.15939 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16021 0.16113 0.16137 0.16866 0.18573 Eigenvalues --- 0.19106 0.19303 0.20554 0.21874 0.22038 Eigenvalues --- 0.22458 0.22702 0.22919 0.23339 0.23727 Eigenvalues --- 0.24056 0.24504 0.24731 0.24784 0.24982 Eigenvalues --- 0.25033 0.25125 0.25743 0.25812 0.26906 Eigenvalues --- 0.27236 0.28006 0.29303 0.29426 0.30938 Eigenvalues --- 0.32396 0.33599 0.34448 0.34467 0.34537 Eigenvalues --- 0.34660 0.34699 0.34759 0.34835 0.35335 Eigenvalues --- 0.35414 0.35450 0.35459 0.35493 0.35507 Eigenvalues --- 0.35689 0.35918 0.35972 0.36435 0.36736 Eigenvalues --- 0.39289 0.40352 0.40940 0.41779 0.42309 Eigenvalues --- 0.43101 0.43905 0.45367 0.45566 0.46486 Eigenvalues --- 0.46646 0.46804 0.46930 0.47482 0.47540 Eigenvalues --- 0.47977 0.48295 0.49537 0.51366 0.51772 Eigenvalues --- 0.52338 0.53767 0.54191 0.56186 0.59192 Eigenvalues --- 0.62905 0.67866 1.25943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.99891070D-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= 2.20743353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.390022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964713 7.977474 6.695199 2 9 0 -2.003131 10.812763 2.790482 3 9 0 2.382343 9.359625 -0.049469 4 8 0 1.084530 8.430859 4.470820 5 7 0 1.112607 11.208239 5.094553 6 7 0 2.114112 10.936109 5.958490 7 7 0 2.699026 12.629231 4.575617 8 7 0 -0.487526 7.380557 6.491535 9 7 0 3.764018 4.202883 11.977350 10 6 0 3.038398 11.812943 5.606709 11 6 0 1.479351 12.215169 4.279703 12 6 0 -0.110893 10.438690 5.110344 13 6 0 -0.054231 9.196520 4.177879 14 6 0 -1.351264 8.341292 4.376551 15 6 0 -1.364423 7.115299 3.453922 16 6 0 -1.472841 7.893720 5.807506 17 6 0 -2.182962 7.278236 8.052160 18 6 0 -0.862865 7.032153 7.771471 19 6 0 2.980633 4.685564 11.266065 20 6 0 0.124828 6.437176 8.682566 21 6 0 -0.109501 6.367923 10.064139 22 6 0 0.820645 5.792475 10.914129 23 6 0 2.016762 5.277901 10.392548 24 6 0 2.266445 5.349227 9.015124 25 6 0 1.326673 5.924054 8.173669 26 6 0 0.066394 9.648061 2.726277 27 6 0 1.183174 9.291834 1.968385 28 6 0 1.294980 9.718865 0.653793 29 6 0 0.327565 10.500705 0.041343 30 6 0 -0.791200 10.863455 0.784794 31 6 0 -0.900688 10.436251 2.098346 32 1 0 3.989759 11.868493 6.118735 33 1 0 0.834737 12.611518 3.507624 34 1 0 0.911039 7.992848 5.326941 35 1 0 -2.211544 8.973721 4.140458 36 1 0 -2.733146 7.070314 8.958607 37 1 0 -1.019361 6.782853 10.485363 38 1 0 0.631911 5.746209 11.981251 39 1 0 3.191824 4.951958 8.611892 40 1 0 1.515527 5.972918 7.107171 41 1 0 1.958842 8.682253 2.414588 42 1 0 0.449150 10.815767 -0.988880 43 1 0 -1.580381 11.473002 0.358541 44 1 0 -0.939880 11.090005 4.828549 45 1 0 -0.258191 10.114528 6.141986 46 1 0 -0.481603 6.497542 3.633677 47 1 0 -2.257016 6.511264 3.636146 48 1 0 -1.367274 7.422568 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920399 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642175 4.246251 4.793739 0.000000 5 N 5.442835 3.895249 5.611645 2.846695 0.000000 6 N 5.923743 5.196459 6.217139 3.090224 1.350354 7 N 7.629509 5.347574 5.672921 4.499323 2.192085 8 N 2.556217 5.270189 7.411990 2.767270 4.377572 9 N 9.350106 12.702325 13.158472 9.022385 10.172408 10 C 7.206454 5.860760 6.200123 4.067720 2.082461 11 C 6.598666 4.038837 5.264148 3.809647 1.346250 12 C 4.088231 3.016994 5.831318 2.422687 1.445479 13 C 4.036568 2.887096 4.882004 1.403149 2.499763 14 C 2.848107 3.008108 5.879326 2.439262 3.847801 15 C 3.716201 3.810426 5.599018 2.960092 5.057618 16 C 1.738016 4.231366 7.163481 2.935199 4.263670 17 C 1.715054 6.341173 9.529458 4.983075 5.920569 18 C 2.543572 6.356372 8.781549 4.079586 5.339295 19 C 8.190032 11.585162 12.257492 7.987353 9.171825 20 C 3.983391 7.641376 9.480797 4.757584 6.050834 21 C 4.700282 8.732040 10.837187 6.080019 7.044075 22 C 6.074745 9.958446 11.634601 6.967563 7.955074 23 C 6.765588 10.226713 11.217390 6.773261 8.003447 24 C 6.297202 9.318030 9.912799 5.616412 7.143546 25 C 4.981807 7.997861 8.974274 4.478147 6.119591 26 C 5.266005 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648243 3.667494 28 C 7.594473 4.079165 1.343870 4.033973 4.687413 29 C 7.840892 3.617636 2.352110 4.947476 5.162540 30 C 6.927188 2.343956 3.609552 4.798194 4.724127 31 C 5.606856 1.355062 4.068234 3.686641 3.691419 32 H 7.989808 6.935890 6.850178 4.793048 3.124563 33 H 6.787549 3.435594 5.061897 4.297448 2.136527 34 H 4.110210 4.783088 5.739215 0.977188 3.230074 35 H 2.843673 2.290840 6.229623 3.356775 4.117444 36 H 2.449404 7.251525 10.609176 6.046980 6.844206 37 H 4.424574 8.741806 11.366355 6.581566 7.293158 38 H 6.771750 10.820520 12.683021 7.988666 8.802923 39 H 7.122529 9.758351 9.752024 5.804474 7.472341 40 H 4.925496 7.378269 7.964839 3.630093 5.623305 41 H 6.562144 4.514155 2.590321 2.248491 3.778748 42 H 8.874426 4.505248 2.596166 5.991645 6.132076 43 H 7.368062 2.555185 4.509547 5.767775 5.454548 44 H 4.155982 2.315401 6.150319 3.361140 2.073026 45 H 3.492608 3.842516 6.773213 2.725883 2.042647 46 H 4.210576 4.652650 5.473506 2.625127 5.183274 47 H 3.465316 4.391184 6.574235 3.943025 5.961785 48 H 4.611172 3.470749 4.882391 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437861 6.432218 0.000000 9 N 9.180697 11.266019 7.633309 0.000000 10 C 1.321701 1.358179 5.732460 9.951111 0.000000 11 C 2.203915 1.321597 5.668710 11.343288 2.086470 12 C 2.432576 3.602784 3.376643 10.052661 3.471741 13 C 3.301281 4.418384 2.972957 10.017344 4.295530 14 C 4.609169 5.901771 2.478349 10.053093 5.730164 15 C 5.742095 6.940696 3.172759 10.364936 6.788754 16 C 4.705864 6.430170 1.304637 8.894602 5.979290 17 C 6.018998 8.034507 2.306626 7.760895 7.335285 18 C 5.233562 7.363955 1.378586 6.863107 6.539266 19 C 8.245637 10.389574 6.487468 1.163013 9.101164 20 C 5.623010 7.863527 2.462836 5.393642 6.844608 21 C 6.532161 8.787244 3.732536 4.832383 7.708838 22 C 7.258676 9.510325 4.877771 3.510084 8.326654 23 C 7.189274 9.399160 5.090238 2.592328 8.164237 24 C 6.370202 8.537846 4.251960 3.511639 7.347982 25 C 5.536043 7.732317 2.870939 4.834363 6.648181 26 C 4.037254 4.386135 4.430075 11.353622 4.670804 27 C 4.414887 4.498187 5.186820 11.521179 4.799505 28 C 5.503860 5.081562 6.536378 12.835308 5.652968 29 C 6.196286 5.542029 7.211427 13.926235 6.328023 30 C 5.934075 5.447016 6.692510 13.798063 6.230426 31 C 4.923372 4.889169 5.367316 12.578119 5.451632 32 H 2.100731 2.150797 6.350325 9.650694 1.081825 33 H 3.232730 2.148603 6.165636 12.289105 3.146427 34 H 3.241763 5.025677 1.920199 8.168921 4.381445 35 H 5.086011 6.137248 3.322345 10.949206 6.145971 36 H 6.887742 8.923041 3.350449 7.716742 8.187703 37 H 6.896431 9.106680 4.073175 5.635866 8.097436 38 H 8.087375 10.319514 5.836199 3.491699 9.123115 39 H 6.634160 8.687628 4.891996 3.494971 7.491848 40 H 5.129428 7.219136 2.524415 5.648662 6.219036 41 H 4.202764 4.560324 4.929566 10.713068 4.599598 42 H 7.145105 6.270105 8.284603 14.927883 7.155443 43 H 6.730302 6.118327 7.453594 14.711015 6.999425 44 H 3.259957 3.959144 4.090251 10.984738 4.117628 45 H 2.517238 4.185974 2.765750 9.229148 3.746817 46 H 5.642993 6.971460 2.991171 9.638861 6.673586 47 H 6.639224 7.929343 3.469873 10.543110 7.748053 48 H 6.090167 6.953732 4.180070 11.327866 6.995307 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969479 2.522980 1.504239 2.481340 17 C 7.212300 4.789177 4.818855 3.915599 4.673365 18 C 6.673985 4.387659 4.272268 3.671221 4.347378 19 C 10.380657 8.974904 8.933169 8.921608 9.263514 20 C 7.389528 5.369213 5.285664 4.934194 5.478725 21 C 8.377018 6.411804 6.530855 6.146936 6.769665 22 C 9.257456 7.492596 7.598026 7.345311 7.885371 23 C 9.261823 7.685203 7.633263 7.544547 7.934291 24 C 8.377642 6.841176 6.601980 6.599745 6.872349 25 C 7.400298 5.642029 5.346239 5.237604 5.562110 26 C 3.316568 2.517995 1.524987 2.537873 2.998597 27 C 3.738422 3.586334 2.534190 3.623005 3.665293 28 C 4.405990 4.728157 3.809514 4.770664 4.657435 29 C 4.714838 5.088306 4.354032 5.125969 5.096027 30 C 4.381429 4.399275 3.851600 4.424443 4.636971 31 C 3.686116 3.113825 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221131 6.633467 7.639460 33 H 1.081077 2.860789 3.591896 4.875291 5.920103 34 H 4.387218 2.659587 1.923776 2.478441 3.075064 35 H 4.914171 2.738529 2.169110 1.093521 2.154688 36 H 8.130609 5.747286 5.878155 4.951790 5.672476 37 H 8.617646 6.563633 6.822142 6.313199 7.047747 38 H 10.093534 8.353472 8.559676 8.276407 8.864259 39 H 8.628711 7.298836 6.943605 7.075688 7.214159 40 H 6.852851 5.155160 4.629957 4.613455 4.790132 41 H 4.023688 3.825699 2.725092 3.862946 3.818330 42 H 5.547757 6.136478 5.437899 6.176760 6.059786 43 H 5.028746 5.080239 4.700941 5.099461 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730556 4.176699 46 H 6.078976 4.224998 2.786267 2.169697 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880958 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327911 5.207345 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248255 5.758513 10.297919 6.766873 27 C 4.873190 7.238630 6.555017 10.530691 7.372204 28 C 6.128029 8.531622 7.907974 11.865743 8.752138 29 C 6.579245 8.992232 8.555867 12.917005 9.551131 30 C 5.874657 8.222250 7.968542 12.737743 9.099772 31 C 4.533176 6.860407 6.616166 11.497048 7.771501 32 H 6.762816 7.931650 7.047672 8.894257 7.142137 33 H 5.733410 7.629103 7.224373 11.296859 8.087428 34 H 2.433855 4.184535 3.169448 7.105951 3.781331 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607470 2.940251 37 H 4.829287 2.742235 2.729808 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408422 40 H 3.782717 4.034313 2.687009 4.593497 2.152080 41 H 4.889797 7.134986 6.275433 9.765564 6.905905 42 H 7.643511 10.058953 9.632282 13.934543 10.621398 43 H 6.520280 8.783561 8.671073 13.632544 9.877078 44 H 3.385062 5.144561 5.013271 9.890850 6.134808 45 H 2.553280 3.924036 3.538628 8.137556 4.485996 46 H 2.767199 4.798655 4.189571 8.574596 5.085536 47 H 2.690895 4.482735 4.394985 9.433017 5.580773 48 H 3.436289 5.707287 5.403940 10.242486 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039555 9.081594 9.037364 7.929047 6.717932 27 C 8.704108 9.612662 9.368728 8.147034 7.061734 28 C 10.087417 10.996182 10.727837 9.484162 8.423190 29 C 10.850223 11.858669 11.716591 10.527380 9.385024 30 C 10.333477 11.441866 11.462635 10.367943 9.136659 31 C 8.979483 10.111660 10.193816 9.151523 7.888638 32 H 7.913685 8.364035 8.099018 7.338918 6.830164 33 H 9.102854 10.067565 10.128243 9.226225 8.169220 34 H 5.111059 6.005538 5.852686 4.735880 3.543518 35 H 6.804319 8.074473 8.403945 7.546636 6.171405 36 H 2.932417 4.252807 5.275468 5.287840 4.290940 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410170 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674147 7.400727 6.416722 42 H 11.927474 12.924902 12.753912 11.544077 10.423589 43 H 11.064536 12.225128 12.328829 11.279855 10.015888 44 H 7.099225 8.258182 8.572070 7.795157 6.558517 45 H 5.426088 6.528198 6.829030 6.110385 4.919309 46 H 6.442522 7.429532 7.308330 6.150640 4.920394 47 H 6.778751 7.934589 8.089212 7.123584 5.811778 48 H 7.832750 8.935561 8.935733 7.822554 6.540405 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641975 5.633959 6.461294 7.226147 7.233159 33 H 3.159578 3.675727 4.089452 4.089970 3.621215 34 H 3.196342 3.611277 4.996484 5.879399 5.636408 35 H 2.764714 4.042673 5.000778 5.057815 4.104748 36 H 7.302338 8.314801 9.602633 10.032604 9.217934 37 H 8.342163 9.147954 10.518370 11.167550 10.526367 38 H 10.059761 10.636392 12.022186 12.855320 12.392421 39 H 8.152433 8.185682 9.468514 10.604098 10.586489 40 H 5.899058 6.126401 7.465042 8.475732 8.319302 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740681 3.990152 4.929828 4.987086 4.052824 45 H 3.462660 4.491470 5.717443 6.140854 5.435485 46 H 3.324070 3.654141 4.734224 5.439203 5.222373 47 H 4.008190 4.727356 5.639132 5.959723 5.405588 48 H 2.666692 3.192153 3.927898 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490864 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012592 4.964661 0.000000 35 H 2.833294 7.123864 4.786844 3.481433 0.000000 36 H 7.858156 8.734120 8.552658 5.226869 5.206687 37 H 9.148959 8.367942 9.279001 5.639136 6.817552 38 H 11.046138 9.117379 10.907611 7.028879 8.943160 39 H 9.447350 7.395336 9.501489 5.023933 8.084843 40 H 7.130762 6.469670 7.582297 2.759482 5.630032 41 H 3.369485 5.291262 4.230540 3.170957 4.522797 42 H 3.390732 8.010139 4.857154 6.933383 6.064860 43 H 2.136296 8.022637 4.128648 6.557717 4.576863 44 H 2.807656 5.154800 2.684978 3.642346 2.563057 45 H 4.106986 4.595869 3.790688 2.555959 3.020454 46 H 4.248094 7.417257 6.255345 2.653777 3.062839 47 H 4.428315 8.595659 6.840216 3.884643 2.513979 48 H 3.064999 7.890095 5.743619 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313153 0.000000 38 H 4.713093 2.457440 0.000000 39 H 6.301819 4.959450 4.305411 0.000000 40 H 4.762700 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809927 10.094659 7.337706 5.436668 42 H 11.095401 12.250680 13.926885 11.579350 9.494019 43 H 9.730040 11.174291 13.144497 11.550575 9.240107 44 H 6.035819 7.110375 9.065751 8.310253 6.116022 45 H 4.829699 5.526695 7.346530 6.682452 4.607666 46 H 5.809681 6.878676 8.454963 6.376953 4.040906 47 H 5.372880 6.965438 8.864085 7.541840 5.154601 48 H 6.703390 8.112803 9.925000 8.087706 5.702592 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987243 4.531876 0.000000 45 H 4.567291 7.200091 6.086204 1.772392 0.000000 46 H 3.494984 6.393857 6.057147 4.767437 4.407279 47 H 4.896820 6.873350 5.984929 4.911369 4.822660 48 H 3.556675 5.131637 4.543202 4.416431 4.737033 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496017533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000007 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3123 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 728 42. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 0.000000001 -0.000000013 2 9 0.000000153 0.000000735 0.000000320 3 9 0.000000090 0.000000797 0.000000185 4 8 0.000000001 0.000000199 -0.000000179 5 7 0.000000082 0.000000000 0.000000478 6 7 0.000000300 -0.000000325 0.000000626 7 7 0.000000296 -0.000000143 0.000000811 8 7 0.000000041 -0.000000203 -0.000000288 9 7 -0.000000393 -0.000001480 -0.000000713 10 6 0.000000281 -0.000000159 0.000000429 11 6 0.000000511 0.000000210 0.000000605 12 6 0.000000218 0.000000152 0.000000288 13 6 0.000000071 0.000000247 0.000000166 14 6 -0.000000069 0.000000171 -0.000000056 15 6 -0.000000134 0.000000581 -0.000000225 16 6 -0.000000222 0.000000241 -0.000000140 17 6 -0.000000154 -0.000000202 -0.000000352 18 6 -0.000000192 -0.000000267 -0.000000088 19 6 -0.000000499 -0.000001208 -0.000000783 20 6 -0.000000210 -0.000000550 -0.000000443 21 6 -0.000000218 -0.000000780 -0.000000401 22 6 -0.000000270 -0.000001043 -0.000000482 23 6 -0.000000275 -0.000001054 -0.000000516 24 6 -0.000000293 -0.000000797 -0.000000514 25 6 -0.000000279 -0.000000563 -0.000000445 26 6 0.000000220 0.000000485 0.000000243 27 6 0.000000120 0.000000509 0.000000146 28 6 0.000000107 0.000000829 0.000000130 29 6 0.000000251 0.000000934 0.000000415 30 6 0.000000234 0.000000933 0.000000454 31 6 0.000000148 0.000000775 0.000000176 32 1 0.000000258 -0.000000480 0.000000609 33 1 0.000000370 0.000000292 0.000000773 34 1 -0.000000024 -0.000000121 -0.000000012 35 1 0.000000075 0.000000442 0.000000102 36 1 -0.000000171 -0.000000360 -0.000000305 37 1 -0.000000192 -0.000000800 -0.000000310 38 1 -0.000000309 -0.000001193 -0.000000504 39 1 -0.000000338 -0.000000798 -0.000000621 40 1 -0.000000210 -0.000000388 -0.000000462 41 1 0.000000041 0.000000364 0.000000082 42 1 0.000000250 0.000001134 0.000000426 43 1 0.000000311 0.000001077 0.000000509 44 1 0.000000241 0.000000199 0.000000527 45 1 0.000000145 -0.000000034 0.000000324 46 1 -0.000000134 0.000000390 -0.000000359 47 1 -0.000000146 0.000000555 -0.000000388 48 1 -0.000000077 0.000000695 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001480 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000056 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= 2.00D-11 DEPred=-7.39D-12 R=-2.71D+00 Trust test=-2.71D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00218 0.00246 0.00310 0.00392 0.00539 Eigenvalues --- 0.00806 0.00941 0.01299 0.01454 0.01626 Eigenvalues --- 0.01794 0.01900 0.02045 0.02065 0.02069 Eigenvalues --- 0.02129 0.02141 0.02160 0.02174 0.02184 Eigenvalues --- 0.02193 0.02202 0.02213 0.02223 0.02229 Eigenvalues --- 0.02236 0.02255 0.02266 0.02294 0.02412 Eigenvalues --- 0.02444 0.02488 0.03095 0.04573 0.04659 Eigenvalues --- 0.04870 0.05143 0.05472 0.05549 0.05583 Eigenvalues --- 0.05839 0.05981 0.06050 0.06684 0.07142 Eigenvalues --- 0.07320 0.08450 0.08606 0.09781 0.12530 Eigenvalues --- 0.14995 0.15421 0.15797 0.15908 0.15939 Eigenvalues --- 0.15995 0.16000 0.16003 0.16008 0.16014 Eigenvalues --- 0.16021 0.16116 0.16141 0.16882 0.18595 Eigenvalues --- 0.18961 0.19305 0.20566 0.21871 0.22022 Eigenvalues --- 0.22305 0.22656 0.22927 0.23344 0.23719 Eigenvalues --- 0.24021 0.24601 0.24718 0.24765 0.24979 Eigenvalues --- 0.25041 0.25122 0.25720 0.25820 0.26989 Eigenvalues --- 0.27230 0.28136 0.29308 0.29432 0.30924 Eigenvalues --- 0.32383 0.33625 0.34449 0.34463 0.34537 Eigenvalues --- 0.34657 0.34703 0.34764 0.34845 0.35336 Eigenvalues --- 0.35413 0.35450 0.35460 0.35495 0.35507 Eigenvalues --- 0.35689 0.35918 0.35974 0.36433 0.36764 Eigenvalues --- 0.39273 0.40360 0.40845 0.41760 0.42313 Eigenvalues --- 0.43113 0.44009 0.45354 0.45558 0.46525 Eigenvalues --- 0.46684 0.46811 0.46931 0.47516 0.47536 Eigenvalues --- 0.47985 0.48342 0.49596 0.51341 0.51708 Eigenvalues --- 0.52397 0.53771 0.54201 0.56189 0.59173 Eigenvalues --- 0.62859 0.67818 1.25893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.22090848D-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= 2.17937141D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 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0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.547509D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977464 6.695198 2 9 0 -2.003128 10.812774 2.790483 3 9 0 2.382339 9.359614 -0.049467 4 8 0 1.084525 8.430853 4.470818 5 7 0 1.112613 11.208235 5.094551 6 7 0 2.114124 10.936100 5.958481 7 7 0 2.699034 12.629221 4.575605 8 7 0 -0.487529 7.380560 6.491537 9 7 0 3.764026 4.202903 11.977352 10 6 0 3.038410 11.812931 5.606694 11 6 0 1.479355 12.215164 4.279700 12 6 0 -0.110888 10.438688 5.110348 13 6 0 -0.054233 9.196520 4.177881 14 6 0 -1.351269 8.341295 4.376553 15 6 0 -1.364432 7.115304 3.453923 16 6 0 -1.472845 7.893720 5.807507 17 6 0 -2.182969 7.278226 8.052157 18 6 0 -0.862870 7.032150 7.771471 19 6 0 2.980637 4.685579 11.266067 20 6 0 0.124825 6.437176 8.682566 21 6 0 -0.109515 6.367899 10.064136 22 6 0 0.820633 5.792455 10.914127 23 6 0 2.016765 5.277911 10.392550 24 6 0 2.266459 5.349260 9.015129 25 6 0 1.326683 5.924082 8.173673 26 6 0 0.066392 9.648061 2.726280 27 6 0 1.183170 9.291829 1.968387 28 6 0 1.294979 9.718860 0.653795 29 6 0 0.327568 10.500706 0.041346 30 6 0 -0.791195 10.863461 0.784797 31 6 0 -0.900686 10.436257 2.098349 32 1 0 3.989776 11.868476 6.118712 33 1 0 0.834737 12.611517 3.507626 34 1 0 0.911036 7.992842 5.326939 35 1 0 -2.211547 8.973727 4.140463 36 1 0 -2.733154 7.070299 8.958603 37 1 0 -1.019386 6.782805 10.485358 38 1 0 0.631890 5.746170 11.981246 39 1 0 3.191849 4.952014 8.611900 40 1 0 1.515547 5.972965 7.107178 41 1 0 1.958834 8.682243 2.414589 42 1 0 0.449154 10.815768 -0.988877 43 1 0 -1.580373 11.473012 0.358543 44 1 0 -0.939875 11.090005 4.828560 45 1 0 -0.258180 10.114524 6.141991 46 1 0 -0.481613 6.497545 3.633675 47 1 0 -2.257025 6.511270 3.636146 48 1 0 -1.367285 7.422574 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793735 0.000000 5 N 5.442848 3.895248 5.611642 2.846696 0.000000 6 N 5.923760 5.196458 6.217129 3.090223 1.350354 7 N 7.629523 5.347566 5.672911 4.499323 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377570 9 N 9.350106 12.702323 13.158462 9.022380 10.172395 10 C 7.206471 5.860756 6.200109 4.067718 2.082461 11 C 6.598677 4.038831 5.264146 3.809649 1.346250 12 C 4.088242 3.016999 5.831319 2.422687 1.445478 13 C 4.036572 2.887099 4.882003 1.403149 2.499762 14 C 2.848107 3.008113 5.879324 2.439262 3.847802 15 C 3.716196 3.810429 5.599014 2.960091 5.057618 16 C 1.738016 4.231371 7.163480 2.935199 4.263673 17 C 1.715054 6.341182 9.529456 4.983078 5.920580 18 C 2.543572 6.356378 8.781546 4.079587 5.339299 19 C 8.190032 11.585161 12.257483 7.987348 9.171814 20 C 3.983391 7.641379 9.480792 4.757583 6.050833 21 C 4.700281 8.732050 10.837189 6.080026 7.044091 22 C 6.074745 9.958454 11.634601 6.967569 7.955085 23 C 6.765589 10.226713 11.217382 6.773258 8.003438 24 C 6.297203 9.318023 9.912783 5.616400 7.143520 25 C 4.981808 7.997855 8.974259 4.478134 6.119566 26 C 5.266009 2.375624 3.626511 2.358305 3.022818 27 C 6.424585 3.625135 2.348262 2.648239 3.667492 28 C 7.594474 4.079165 1.343870 4.033970 4.687410 29 C 7.840896 3.617635 2.352110 4.947473 5.162536 30 C 6.927195 2.343956 3.609552 4.798193 4.724123 31 C 5.606864 1.355062 4.068234 3.686640 3.691416 32 H 7.989826 6.935885 6.850159 4.793046 3.124562 33 H 6.787557 3.435585 5.061902 4.297450 2.136527 34 H 4.110213 4.783092 5.739211 0.977188 3.230076 35 H 2.843674 2.290846 6.229624 3.356775 4.117445 36 H 2.449403 7.251535 10.609174 6.046983 6.844219 37 H 4.424573 8.741824 11.366363 6.581580 7.293192 38 H 6.771749 10.820532 12.683024 7.988676 8.802943 39 H 7.122530 9.758338 9.752001 5.804455 7.472300 40 H 4.925499 7.378257 7.964816 3.630068 5.623262 41 H 6.562142 4.514155 2.590321 2.248486 3.778746 42 H 8.874430 4.505248 2.596166 5.991642 6.132072 43 H 7.368070 2.555185 4.509546 5.767774 5.454544 44 H 4.155989 2.315409 6.150326 3.361141 2.073026 45 H 3.492624 3.842525 6.773211 2.725880 2.042647 46 H 4.210570 4.652652 5.473499 2.625124 5.183272 47 H 3.465307 4.391189 6.574231 3.943024 5.961785 48 H 4.611167 3.470750 4.882389 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432218 0.000000 9 N 9.180683 11.266006 7.633308 0.000000 10 C 1.321701 1.358178 5.732462 9.951097 0.000000 11 C 2.203915 1.321597 5.668709 11.343275 2.086470 12 C 2.432576 3.602784 3.376639 10.052647 3.471741 13 C 3.301280 4.418382 2.972955 10.017338 4.295528 14 C 4.609171 5.901770 2.478349 10.053093 5.730165 15 C 5.742094 6.940692 3.172762 10.364941 6.788752 16 C 4.705870 6.430173 1.304637 8.894602 5.979295 17 C 6.019014 8.034520 2.306626 7.760896 7.335301 18 C 5.233570 7.363961 1.378587 6.863107 6.539275 19 C 8.245625 10.389563 6.487468 1.163013 9.101154 20 C 5.623012 7.863530 2.462835 5.393642 6.844612 21 C 6.532184 8.787267 3.732538 4.832382 7.708865 22 C 7.258693 9.510342 4.877772 3.510083 8.326674 23 C 7.189267 9.399154 5.090238 2.592327 8.164231 24 C 6.370172 8.537817 4.251958 3.511639 7.347951 25 C 5.536015 7.732291 2.870937 4.834363 6.648153 26 C 4.037248 4.386128 4.430074 11.353616 4.670796 27 C 4.414879 4.498180 5.186817 11.521171 4.799495 28 C 5.503850 5.081552 6.536376 12.835300 5.652954 29 C 6.196276 5.542016 7.211426 13.926227 6.328009 30 C 5.934068 5.447003 6.692511 13.798057 6.230414 31 C 4.923367 4.889159 5.367317 12.578114 5.451623 32 H 2.100731 2.150797 6.350327 9.650681 1.081825 33 H 3.232730 2.148603 6.165633 12.289092 3.146427 34 H 3.241764 5.025679 1.920199 8.168916 4.381446 35 H 5.086013 6.137247 3.322344 10.949204 6.145972 36 H 6.887761 8.923057 3.350449 7.716745 8.187723 37 H 6.896474 9.106723 4.073179 5.635865 8.097484 38 H 8.087403 10.319544 5.836200 3.491699 9.123149 39 H 6.634110 8.687580 4.891993 3.494971 7.491795 40 H 5.129378 7.219089 2.524411 5.648661 6.218985 41 H 4.202756 4.560321 4.929561 10.713059 4.599590 42 H 7.145095 6.270091 8.284602 14.927875 7.155427 43 H 6.730296 6.118313 7.453595 14.711010 6.999413 44 H 3.259957 3.959145 4.090244 10.984721 4.117629 45 H 2.517238 4.185974 2.765745 9.229130 3.746817 46 H 5.642991 6.971456 2.991175 9.638868 6.673582 47 H 6.639225 7.929340 3.469875 10.543118 7.748052 48 H 6.090165 6.953726 4.180072 11.327871 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897254 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212310 4.789183 4.818857 3.915598 4.673362 18 C 6.673988 4.387659 4.272269 3.671221 4.347379 19 C 10.380647 8.974891 8.933163 8.921607 9.263519 20 C 7.389528 5.369208 5.285662 4.934194 5.478727 21 C 8.377035 6.411812 6.530861 6.146938 6.769664 22 C 9.257468 7.492600 7.598029 7.345312 7.885371 23 C 9.261815 7.685192 7.633258 7.544547 7.934296 24 C 8.377616 6.841152 6.601968 6.599743 6.872357 25 C 7.400274 5.642006 5.346226 5.237602 5.562118 26 C 3.316564 2.517996 1.524988 2.537874 2.998597 27 C 3.738420 3.586334 2.534189 3.623004 3.665290 28 C 4.405986 4.728158 3.809513 4.770664 4.657433 29 C 4.714831 5.088308 4.354032 5.125970 5.096027 30 C 4.381421 4.399278 3.851601 4.424445 4.636973 31 C 3.686109 3.113828 2.564739 3.127636 3.616818 32 H 3.131193 4.458311 5.221129 6.633467 7.639456 33 H 1.081077 2.860789 3.591896 4.875290 5.920100 34 H 4.387220 2.659587 1.923777 2.478442 3.075063 35 H 4.914170 2.738532 2.169111 1.093521 2.154688 36 H 8.130622 5.747294 5.878158 4.951790 5.672472 37 H 8.617681 6.563655 6.822155 6.313203 7.047744 38 H 10.093557 8.353483 8.559683 8.276409 8.864258 39 H 8.628670 7.298803 6.943587 7.075684 7.214169 40 H 6.852809 5.155124 4.629935 4.613451 4.790145 41 H 4.023689 3.825698 2.725090 3.862943 3.818325 42 H 5.547750 6.136480 5.437900 6.176761 6.059785 43 H 5.028737 5.080242 4.700943 5.099465 5.349545 44 H 2.723951 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730560 4.176701 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544863 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297914 6.766871 27 C 4.873189 7.238629 6.555015 10.530683 7.372201 28 C 6.128028 8.531622 7.907973 11.865735 8.752135 29 C 6.579246 8.992234 8.555867 12.916998 9.551129 30 C 5.874660 8.222255 7.968544 12.737738 9.099772 31 C 4.533179 6.860412 6.616169 11.497044 7.771501 32 H 6.762822 7.931670 7.047683 8.894247 7.142143 33 H 5.733410 7.629109 7.224374 11.296849 8.087426 34 H 2.433857 4.184538 3.169449 7.105947 3.781330 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034316 2.687010 4.593497 2.152080 41 H 4.889794 7.134982 6.275428 9.765555 6.905899 42 H 7.643512 10.058955 9.632283 13.934535 10.621396 43 H 6.520284 8.783567 8.671076 13.632540 9.877079 44 H 3.385060 5.144563 5.013267 9.890834 6.134800 45 H 2.553284 3.924046 3.538628 8.137539 4.485990 46 H 2.767200 4.798652 4.189572 8.574603 5.085540 47 H 2.690895 4.482729 4.394985 9.433024 5.580775 48 H 3.436289 5.707284 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039561 9.081598 9.037359 7.929036 6.717920 27 C 8.704111 9.612664 9.368721 8.147020 7.061721 28 C 10.087420 10.996184 10.727830 9.484149 8.423177 29 C 10.850228 11.858672 11.716586 10.527368 9.385013 30 C 10.333484 11.441871 11.462632 10.367932 9.136650 31 C 8.979491 10.111665 10.193813 9.151513 7.888629 32 H 7.913716 8.364059 8.099013 7.338885 6.830135 33 H 9.102868 10.067574 10.128235 9.226201 8.169198 34 H 5.111067 6.005543 5.852683 4.735868 3.543505 35 H 6.804321 8.074474 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674139 7.400711 6.416706 42 H 11.927478 12.924905 12.753907 11.544065 10.423578 43 H 11.064544 12.225134 12.328827 11.279846 10.015880 44 H 7.099228 8.258181 8.572056 7.795133 6.558493 45 H 5.426096 6.528200 6.829015 6.110357 4.919281 46 H 6.442522 7.429534 7.308337 6.150651 4.920405 47 H 6.778747 7.934587 8.089218 7.123597 5.811791 48 H 7.832750 8.935562 8.935738 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633946 6.461277 7.226129 7.233146 33 H 3.159576 3.675730 4.089454 4.089968 3.621209 34 H 3.196342 3.611273 4.996481 5.879397 5.636408 35 H 2.764715 4.042673 5.000780 5.057819 4.104752 36 H 7.302340 8.314801 9.602633 10.032606 9.217939 37 H 8.342176 9.147964 10.518380 11.167563 10.526382 38 H 10.059769 10.636398 12.022192 12.855327 12.392430 39 H 8.152415 8.185661 9.468493 10.604078 10.586472 40 H 5.899038 6.126378 7.465020 8.475713 8.319286 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987094 4.052832 45 H 3.462661 4.491469 5.717442 6.140856 5.435489 46 H 3.324068 3.654136 4.734219 5.439200 5.222372 47 H 4.008190 4.727354 5.639130 5.959724 5.405591 48 H 2.666692 3.192152 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012593 4.964663 0.000000 35 H 2.833298 7.123865 4.786841 3.481434 0.000000 36 H 7.858161 8.734144 8.552666 5.226872 5.206687 37 H 9.148974 8.367995 9.279030 5.639150 6.817557 38 H 11.046147 9.117419 10.907629 7.028888 8.943162 39 H 9.447333 7.395277 9.501451 5.023914 8.084838 40 H 7.130745 6.469616 7.582259 2.759455 5.630027 41 H 3.369485 5.291251 4.230546 3.170951 4.522796 42 H 3.390732 8.010120 4.857152 6.933381 6.064864 43 H 2.136296 8.022624 4.128640 6.557717 4.576868 44 H 2.807664 5.154801 2.684979 3.642345 2.563057 45 H 4.106990 4.595869 3.790688 2.555956 3.020460 46 H 4.248093 7.417252 6.255343 2.653775 3.062839 47 H 4.428318 8.595657 6.840213 3.884642 2.513980 48 H 3.064999 7.890090 5.743616 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313144 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305412 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809936 10.094663 7.337683 5.436642 42 H 11.095404 12.250692 13.926891 11.579330 9.494000 43 H 9.730047 11.174306 13.144506 11.550559 9.240093 44 H 6.035822 7.110391 9.065756 8.310219 6.115987 45 H 4.829711 5.526719 7.346539 6.682414 4.607625 46 H 5.809677 6.878672 8.454963 6.376967 4.040923 47 H 5.372872 6.965428 8.864079 7.541858 5.154623 48 H 6.703386 8.112802 9.925000 8.087716 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987252 4.531885 0.000000 45 H 4.567286 7.200093 6.086210 1.772392 0.000000 46 H 3.494976 6.393853 6.057147 4.767436 4.407279 47 H 4.896815 6.873351 5.984933 4.911370 4.822663 48 H 3.556672 5.131637 4.543203 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498243643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000006 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3528 3351. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2818 2697. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 0.000000118 -0.000000147 2 9 0.000000312 0.000000628 0.000000453 3 9 0.000000144 0.000000805 0.000000130 4 8 0.000000010 0.000000027 0.000000068 5 7 0.000000308 0.000000023 0.000000522 6 7 0.000000170 -0.000000156 0.000000362 7 7 0.000000407 0.000000051 0.000000711 8 7 -0.000000219 0.000000012 -0.000000232 9 7 -0.000000451 -0.000001470 -0.000000762 10 6 0.000000301 -0.000000424 0.000000700 11 6 0.000000199 -0.000000009 0.000000693 12 6 0.000000215 0.000000035 0.000000317 13 6 0.000000103 0.000000327 0.000000068 14 6 0.000000053 0.000000379 -0.000000026 15 6 -0.000000111 0.000000485 -0.000000278 16 6 0.000000010 -0.000000004 -0.000000143 17 6 -0.000000140 -0.000000220 -0.000000228 18 6 -0.000000132 -0.000000406 -0.000000265 19 6 -0.000000426 -0.000001225 -0.000000704 20 6 -0.000000185 -0.000000544 -0.000000360 21 6 -0.000000221 -0.000000796 -0.000000377 22 6 -0.000000165 -0.000001044 -0.000000530 23 6 -0.000000331 -0.000001039 -0.000000545 24 6 -0.000000360 -0.000000811 -0.000000485 25 6 -0.000000196 -0.000000589 -0.000000439 26 6 0.000000049 0.000000537 0.000000114 27 6 0.000000070 0.000000572 0.000000153 28 6 0.000000136 0.000000731 0.000000297 29 6 0.000000232 0.000000991 0.000000277 30 6 0.000000220 0.000000938 0.000000420 31 6 0.000000186 0.000000651 0.000000448 32 1 0.000000322 -0.000000409 0.000000638 33 1 0.000000386 0.000000329 0.000000715 34 1 -0.000000090 0.000000027 -0.000000058 35 1 0.000000053 0.000000509 0.000000027 36 1 -0.000000147 -0.000000357 -0.000000247 37 1 -0.000000202 -0.000000751 -0.000000322 38 1 -0.000000289 -0.000001179 -0.000000507 39 1 -0.000000366 -0.000000824 -0.000000612 40 1 -0.000000260 -0.000000418 -0.000000444 41 1 0.000000008 0.000000442 0.000000007 42 1 0.000000253 0.000001146 0.000000390 43 1 0.000000283 0.000001088 0.000000507 44 1 0.000000216 0.000000246 0.000000390 45 1 0.000000121 -0.000000076 0.000000254 46 1 -0.000000186 0.000000414 -0.000000376 47 1 -0.000000176 0.000000547 -0.000000378 48 1 -0.000000074 0.000000694 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001470 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000052 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= -3.50D-11 DEPred=-7.55D-12 R= 4.64D+00 Trust test= 4.64D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00221 0.00254 0.00304 0.00400 0.00464 Eigenvalues --- 0.00805 0.00949 0.01309 0.01446 0.01625 Eigenvalues --- 0.01794 0.01901 0.02046 0.02067 0.02072 Eigenvalues --- 0.02129 0.02142 0.02160 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02212 0.02224 0.02230 Eigenvalues --- 0.02236 0.02256 0.02266 0.02297 0.02418 Eigenvalues --- 0.02444 0.02490 0.03083 0.04572 0.04686 Eigenvalues --- 0.04866 0.05154 0.05477 0.05555 0.05584 Eigenvalues --- 0.05789 0.06006 0.06098 0.06686 0.07108 Eigenvalues --- 0.07400 0.08450 0.08679 0.09781 0.12519 Eigenvalues --- 0.14974 0.15409 0.15818 0.15924 0.15940 Eigenvalues --- 0.15995 0.16000 0.16003 0.16008 0.16015 Eigenvalues --- 0.16022 0.16122 0.16142 0.16864 0.18575 Eigenvalues --- 0.19138 0.19311 0.20576 0.21861 0.22040 Eigenvalues --- 0.22441 0.22730 0.22928 0.23349 0.23719 Eigenvalues --- 0.24044 0.24516 0.24728 0.24777 0.24990 Eigenvalues --- 0.25034 0.25148 0.25787 0.25816 0.26916 Eigenvalues --- 0.27205 0.28042 0.29306 0.29420 0.30947 Eigenvalues --- 0.32390 0.33637 0.34448 0.34464 0.34536 Eigenvalues --- 0.34660 0.34704 0.34760 0.34839 0.35337 Eigenvalues --- 0.35413 0.35448 0.35456 0.35494 0.35507 Eigenvalues --- 0.35691 0.35918 0.35973 0.36427 0.36771 Eigenvalues --- 0.39280 0.40412 0.40785 0.41735 0.42312 Eigenvalues --- 0.43110 0.43859 0.45365 0.45643 0.46510 Eigenvalues --- 0.46671 0.46813 0.46917 0.47495 0.47542 Eigenvalues --- 0.47974 0.48296 0.49563 0.51338 0.51805 Eigenvalues --- 0.52350 0.53757 0.54204 0.56184 0.59195 Eigenvalues --- 0.62921 0.67833 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.77922961D-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= 2.21329493D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 -0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56633 -0.00000 0.00000 -0.00000 -0.00000 -1.56633 D15 2.57043 -0.00000 0.00000 0.00000 0.00000 2.57043 D16 0.53113 -0.00000 0.00000 0.00000 0.00000 0.53113 D17 1.54005 -0.00000 0.00000 0.00000 0.00000 1.54006 D18 -0.60637 0.00000 0.00000 0.00000 0.00000 -0.60637 D19 -2.64567 0.00000 0.00000 0.00000 0.00000 -2.64567 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 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0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.233860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964713 7.977474 6.695199 2 9 0 -2.003130 10.812763 2.790482 3 9 0 2.382342 9.359626 -0.049469 4 8 0 1.084530 8.430858 4.470820 5 7 0 1.112606 11.208239 5.094553 6 7 0 2.114113 10.936109 5.958489 7 7 0 2.699024 12.629233 4.575617 8 7 0 -0.487526 7.380557 6.491535 9 7 0 3.764017 4.202883 11.977350 10 6 0 3.038398 11.812944 5.606708 11 6 0 1.479349 12.215170 4.279704 12 6 0 -0.110893 10.438689 5.110344 13 6 0 -0.054230 9.196520 4.177879 14 6 0 -1.351263 8.341291 4.376550 15 6 0 -1.364421 7.115298 3.453922 16 6 0 -1.472840 7.893719 5.807505 17 6 0 -2.182962 7.278236 8.052160 18 6 0 -0.862865 7.032153 7.771471 19 6 0 2.980632 4.685564 11.266066 20 6 0 0.124827 6.437176 8.682566 21 6 0 -0.109500 6.367925 10.064139 22 6 0 0.820646 5.792477 10.914130 23 6 0 2.016762 5.277901 10.392549 24 6 0 2.266444 5.349224 9.015124 25 6 0 1.326672 5.924051 8.173669 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183174 9.291834 1.968385 28 6 0 1.294980 9.718866 0.653793 29 6 0 0.327565 10.500706 0.041343 30 6 0 -0.791200 10.863455 0.784795 31 6 0 -0.900688 10.436251 2.098347 32 1 0 3.989760 11.868493 6.118733 33 1 0 0.834734 12.611520 3.507626 34 1 0 0.911040 7.992847 5.326941 35 1 0 -2.211543 8.973720 4.140457 36 1 0 -2.733146 7.070314 8.958607 37 1 0 -1.019359 6.782857 10.485363 38 1 0 0.631913 5.746213 11.981252 39 1 0 3.191822 4.951953 8.611892 40 1 0 1.515525 5.972914 7.107171 41 1 0 1.958842 8.682253 2.414587 42 1 0 0.449150 10.815768 -0.988880 43 1 0 -1.580381 11.473002 0.358541 44 1 0 -0.939880 11.090004 4.828549 45 1 0 -0.258190 10.114527 6.141986 46 1 0 -0.481602 6.497542 3.633677 47 1 0 -2.257014 6.511263 3.636145 48 1 0 -1.367273 7.422567 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920397 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642175 4.246251 4.793740 0.000000 5 N 5.442834 3.895248 5.611646 2.846696 0.000000 6 N 5.923743 5.196457 6.217138 3.090223 1.350354 7 N 7.629509 5.347572 5.672922 4.499324 2.192085 8 N 2.556217 5.270188 7.411990 2.767270 4.377572 9 N 9.350105 12.702324 13.158473 9.022385 10.172409 10 C 7.206454 5.860759 6.200122 4.067720 2.082461 11 C 6.598664 4.038836 5.264150 3.809649 1.346250 12 C 4.088231 3.016993 5.831318 2.422687 1.445479 13 C 4.036568 2.887096 4.882004 1.403149 2.499763 14 C 2.848107 3.008108 5.879325 2.439262 3.847801 15 C 3.716202 3.810426 5.599018 2.960092 5.057618 16 C 1.738016 4.231365 7.163482 2.935199 4.263670 17 C 1.715054 6.341172 9.529459 4.983075 5.920569 18 C 2.543572 6.356372 8.781549 4.079586 5.339296 19 C 8.190032 11.585161 12.257493 7.987352 9.171826 20 C 3.983391 7.641375 9.480798 4.757584 6.050834 21 C 4.700282 8.732038 10.837187 6.080018 7.044073 22 C 6.074745 9.958445 11.634601 6.967563 7.955073 23 C 6.765588 10.226712 11.217391 6.773261 8.003447 24 C 6.297202 9.318030 9.912801 5.616413 7.143549 25 C 4.981807 7.997861 8.974276 4.478148 6.119594 26 C 5.266005 2.375623 3.626511 2.358307 3.022821 27 C 6.424584 3.625135 2.348262 2.648243 3.667494 28 C 7.594472 4.079165 1.343870 4.033974 4.687413 29 C 7.840892 3.617636 2.352110 4.947477 5.162540 30 C 6.927187 2.343956 3.609552 4.798195 4.724126 31 C 5.606856 1.355062 4.068234 3.686641 3.691418 32 H 7.989808 6.935888 6.850177 4.793048 3.124563 33 H 6.787548 3.435593 5.061900 4.297450 2.136527 34 H 4.110210 4.783088 5.739216 0.977188 3.230074 35 H 2.843673 2.290839 6.229622 3.356775 4.117444 36 H 2.449404 7.251524 10.609176 6.046980 6.844206 37 H 4.424574 8.741804 11.366354 6.581564 7.293155 38 H 6.771750 10.820518 12.683020 7.988665 8.802921 39 H 7.122529 9.758352 9.752027 5.804476 7.472345 40 H 4.925496 7.378270 7.964841 3.630096 5.623310 41 H 6.562144 4.514155 2.590321 2.248491 3.778748 42 H 8.874426 4.505248 2.596166 5.991646 6.132076 43 H 7.368061 2.555185 4.509547 5.767775 5.454547 44 H 4.155980 2.315401 6.150320 3.361140 2.073026 45 H 3.492607 3.842516 6.773213 2.725882 2.042647 46 H 4.210576 4.652650 5.473506 2.625127 5.183274 47 H 3.465317 4.391184 6.574234 3.943025 5.961785 48 H 4.611172 3.470750 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437861 6.432219 0.000000 9 N 9.180698 11.266021 7.633308 0.000000 10 C 1.321701 1.358179 5.732461 9.951113 0.000000 11 C 2.203915 1.321597 5.668711 11.343289 2.086470 12 C 2.432576 3.602784 3.376643 10.052661 3.471741 13 C 3.301280 4.418385 2.972957 10.017344 4.295530 14 C 4.609169 5.901771 2.478349 10.053093 5.730164 15 C 5.742095 6.940696 3.172759 10.364935 6.788754 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.018998 8.034507 2.306626 7.760895 7.335285 18 C 5.233562 7.363955 1.378586 6.863107 6.539267 19 C 8.245638 10.389575 6.487468 1.163013 9.101166 20 C 5.623011 7.863529 2.462836 5.393642 6.844609 21 C 6.532160 8.787243 3.732536 4.832382 7.708838 22 C 7.258676 9.510324 4.877771 3.510083 8.326654 23 C 7.189276 9.399162 5.090238 2.592327 8.164239 24 C 6.370205 8.537850 4.251960 3.511639 7.347986 25 C 5.536047 7.732321 2.870940 4.834363 6.648185 26 C 4.037253 4.386135 4.430075 11.353622 4.670803 27 C 4.414886 4.498187 5.186821 11.521179 4.799504 28 C 5.503858 5.081563 6.536379 12.835309 5.652967 29 C 6.196284 5.542029 7.211427 13.926236 6.328022 30 C 5.934074 5.447015 6.692510 13.798063 6.230425 31 C 4.923371 4.889168 5.367315 12.578119 5.451631 32 H 2.100731 2.150797 6.350326 9.650697 1.081825 33 H 3.232730 2.148603 6.165636 12.289106 3.146427 34 H 3.241763 5.025678 1.920199 8.168920 4.381445 35 H 5.086011 6.137248 3.322345 10.949206 6.145971 36 H 6.887743 8.923040 3.350449 7.716742 8.187703 37 H 6.896429 9.106677 4.073175 5.635865 8.097434 38 H 8.087373 10.319512 5.836198 3.491699 9.123114 39 H 6.634164 8.687634 4.891996 3.494971 7.491854 40 H 5.129434 7.219142 2.524416 5.648661 6.219042 41 H 4.202763 4.560325 4.929567 10.713069 4.599598 42 H 7.145104 6.270105 8.284603 14.927884 7.155441 43 H 6.730301 6.118325 7.453594 14.711015 6.999423 44 H 3.259957 3.959144 4.090251 10.984737 4.117629 45 H 2.517238 4.185973 2.765750 9.229147 3.746817 46 H 5.642992 6.971461 2.991170 9.638860 6.673586 47 H 6.639224 7.929343 3.469872 10.543109 7.748053 48 H 6.090166 6.953732 4.180070 11.327865 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452021 2.969479 2.522980 1.504239 2.481340 17 C 7.212299 4.789176 4.818855 3.915599 4.673366 18 C 6.673985 4.387659 4.272268 3.671221 4.347378 19 C 10.380658 8.974903 8.933168 8.921607 9.263513 20 C 7.389529 5.369212 5.285664 4.934194 5.478725 21 C 8.377016 6.411802 6.530854 6.146935 6.769665 22 C 9.257455 7.492595 7.598025 7.345310 7.885371 23 C 9.261824 7.685202 7.633263 7.544547 7.934290 24 C 8.377645 6.841177 6.601981 6.599746 6.872348 25 C 7.400301 5.642031 5.346240 5.237604 5.562109 26 C 3.316569 2.517995 1.524987 2.537873 2.998597 27 C 3.738423 3.586334 2.534190 3.623005 3.665293 28 C 4.405991 4.728157 3.809514 4.770664 4.657435 29 C 4.714838 5.088306 4.354032 5.125969 5.096028 30 C 4.381429 4.399275 3.851600 4.424442 4.636972 31 C 3.686116 3.113825 2.564738 3.127633 3.616817 32 H 3.131193 4.458312 5.221131 6.633467 7.639459 33 H 1.081077 2.860789 3.591897 4.875292 5.920104 34 H 4.387219 2.659587 1.923776 2.478441 3.075063 35 H 4.914171 2.738530 2.169110 1.093521 2.154688 36 H 8.130609 5.747285 5.878155 4.951790 5.672477 37 H 8.617643 6.563631 6.822140 6.313198 7.047748 38 H 10.093532 8.353470 8.559675 8.276406 8.864259 39 H 8.628716 7.298839 6.943607 7.075688 7.214158 40 H 6.852857 5.155163 4.629959 4.613456 4.790131 41 H 4.023690 3.825699 2.725092 3.862946 3.818330 42 H 5.547757 6.136478 5.437899 6.176760 6.059786 43 H 5.028745 5.080239 4.700941 5.099461 5.349543 44 H 2.723949 1.091256 2.189299 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730556 4.176699 46 H 6.078976 4.224998 2.786267 2.169697 1.092385 47 H 6.849025 4.712088 3.515158 2.172001 1.093063 48 H 5.880958 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230630 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327911 5.207345 4.270796 1.429315 2.801317 24 C 5.544865 4.944250 3.764505 2.453007 2.425027 25 C 4.161201 3.763789 2.486709 3.719187 1.402391 26 C 3.865349 6.248255 5.758513 10.297919 6.766873 27 C 4.873190 7.238630 6.555017 10.530691 7.372205 28 C 6.128029 8.531622 7.907974 11.865744 8.752139 29 C 6.579245 8.992232 8.555867 12.917005 9.551131 30 C 5.874656 8.222250 7.968542 12.737743 9.099772 31 C 4.533176 6.860406 6.616166 11.497048 7.771501 32 H 6.762817 7.931651 7.047674 8.894260 7.142139 33 H 5.733410 7.629102 7.224373 11.296860 8.087429 34 H 2.433856 4.184535 3.169448 7.105951 3.781331 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607470 2.940251 37 H 4.829287 2.742235 2.729808 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883298 4.634008 2.675855 3.408421 40 H 3.782717 4.034312 2.687009 4.593497 2.152080 41 H 4.889798 7.134986 6.275433 9.765564 6.905906 42 H 7.643511 10.058953 9.632283 13.934543 10.621399 43 H 6.520279 8.783560 8.671072 13.632544 9.877078 44 H 3.385061 5.144559 5.013270 9.890849 6.134807 45 H 2.553280 3.924035 3.538627 8.137555 4.485996 46 H 2.767199 4.798655 4.189571 8.574595 5.085536 47 H 2.690896 4.482735 4.394985 9.433016 5.580772 48 H 3.436289 5.707287 5.403940 10.242485 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039555 9.081593 9.037364 7.929049 6.717933 27 C 8.704107 9.612662 9.368728 8.147036 7.061736 28 C 10.087417 10.996182 10.727837 9.484164 8.423192 29 C 10.850223 11.858669 11.716592 10.527381 9.385025 30 C 10.333477 11.441866 11.462635 10.367944 9.136660 31 C 8.979482 10.111659 10.193815 9.151524 7.888639 32 H 7.913685 8.364035 8.099020 7.338922 6.830168 33 H 9.102852 10.067564 10.128244 9.226228 8.169223 34 H 5.111059 6.005537 5.852687 4.735881 3.543520 35 H 6.804319 8.074473 8.403945 7.546636 6.171405 36 H 2.932417 4.252808 5.275468 5.287840 4.290940 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143165 1.084192 41 H 8.255289 9.049227 8.674148 7.400729 6.416724 42 H 11.927473 12.924902 12.753913 11.544079 10.423591 43 H 11.064535 12.225127 12.328829 11.279856 10.015889 44 H 7.099223 8.258180 8.572069 7.795158 6.558518 45 H 5.426086 6.528196 6.829029 6.110386 4.919310 46 H 6.442522 7.429532 7.308330 6.150639 4.920393 47 H 6.778751 7.934589 8.089211 7.123582 5.811776 48 H 7.832750 8.935561 8.935732 7.822553 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641974 5.633958 6.461292 7.226145 7.233158 33 H 3.159579 3.675729 4.089454 4.089972 3.621215 34 H 3.196343 3.611277 4.996484 5.879399 5.636408 35 H 2.764713 4.042672 5.000778 5.057815 4.104747 36 H 7.302338 8.314802 9.602633 10.032604 9.217933 37 H 8.342162 9.147953 10.518369 11.167549 10.526365 38 H 10.059760 10.636392 12.022185 12.855319 12.392420 39 H 8.152435 8.185685 9.468517 10.604100 10.586491 40 H 5.899060 6.126403 7.465044 8.475734 8.319304 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987086 4.052824 45 H 3.462660 4.491470 5.717443 6.140854 5.435485 46 H 3.324070 3.654141 4.734225 5.439204 5.222373 47 H 4.008190 4.727356 5.639131 5.959723 5.405589 48 H 2.666692 3.192153 3.927898 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490863 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012592 4.964662 0.000000 35 H 2.833294 7.123864 4.786844 3.481433 0.000000 36 H 7.858155 8.734121 8.552657 5.226869 5.206687 37 H 9.148957 8.367940 9.278997 5.639134 6.817552 38 H 11.046136 9.117378 10.907608 7.028879 8.943160 39 H 9.447351 7.395342 9.501493 5.023934 8.084844 40 H 7.130763 6.469676 7.582302 2.759485 5.630032 41 H 3.369485 5.291261 4.230543 3.170957 4.522797 42 H 3.390732 8.010137 4.857155 6.933384 6.064860 43 H 2.136296 8.022636 4.128648 6.557717 4.576862 44 H 2.807656 5.154800 2.684978 3.642345 2.563056 45 H 4.106986 4.595869 3.790688 2.555958 3.020455 46 H 4.248094 7.417256 6.255346 2.653776 3.062839 47 H 4.428315 8.595658 6.840217 3.884643 2.513979 48 H 3.064999 7.890094 5.743621 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313154 0.000000 38 H 4.713093 2.457440 0.000000 39 H 6.301818 4.959450 4.305411 0.000000 40 H 4.762700 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809927 10.094659 7.337709 5.436671 42 H 11.095401 12.250679 13.926884 11.579352 9.494021 43 H 9.730039 11.174289 13.144495 11.550576 9.240109 44 H 6.035817 7.110371 9.065748 8.310254 6.116024 45 H 4.829699 5.526692 7.346528 6.682454 4.607668 46 H 5.809681 6.878676 8.454963 6.376951 4.040904 47 H 5.372880 6.965439 8.864085 7.541838 5.154599 48 H 6.703390 8.112804 9.925000 8.087705 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987244 4.531876 0.000000 45 H 4.567291 7.200091 6.086204 1.772392 0.000000 46 H 3.494983 6.393857 6.057148 4.767436 4.407279 47 H 4.896820 6.873350 5.984929 4.911369 4.822660 48 H 3.556674 5.131638 4.543203 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496228875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000007 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2539. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3144 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2539. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2607 479. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 0.000000006 -0.000000010 2 9 0.000000118 0.000000751 0.000000317 3 9 0.000000078 0.000000801 0.000000198 4 8 0.000000014 0.000000199 -0.000000216 5 7 0.000000096 -0.000000026 0.000000489 6 7 0.000000274 -0.000000306 0.000000597 7 7 0.000000334 -0.000000130 0.000000812 8 7 0.000000031 -0.000000212 -0.000000252 9 7 -0.000000413 -0.000001463 -0.000000732 10 6 0.000000274 -0.000000161 0.000000430 11 6 0.000000507 0.000000196 0.000000626 12 6 0.000000219 0.000000153 0.000000315 13 6 0.000000060 0.000000266 0.000000191 14 6 -0.000000066 0.000000191 -0.000000070 15 6 -0.000000130 0.000000563 -0.000000222 16 6 -0.000000167 0.000000182 -0.000000093 17 6 -0.000000139 -0.000000210 -0.000000328 18 6 -0.000000197 -0.000000237 -0.000000177 19 6 -0.000000389 -0.000001286 -0.000000682 20 6 -0.000000229 -0.000000545 -0.000000442 21 6 -0.000000238 -0.000000773 -0.000000386 22 6 -0.000000342 -0.000001009 -0.000000469 23 6 -0.000000287 -0.000001043 -0.000000520 24 6 -0.000000286 -0.000000790 -0.000000588 25 6 -0.000000280 -0.000000555 -0.000000480 26 6 0.000000222 0.000000468 0.000000293 27 6 0.000000147 0.000000499 0.000000127 28 6 0.000000095 0.000000843 0.000000102 29 6 0.000000230 0.000000932 0.000000447 30 6 0.000000265 0.000000920 0.000000428 31 6 0.000000154 0.000000806 0.000000128 32 1 0.000000259 -0.000000473 0.000000608 33 1 0.000000360 0.000000298 0.000000752 34 1 -0.000000032 -0.000000122 -0.000000011 35 1 0.000000060 0.000000441 0.000000101 36 1 -0.000000165 -0.000000353 -0.000000314 37 1 -0.000000185 -0.000000804 -0.000000316 38 1 -0.000000310 -0.000001196 -0.000000491 39 1 -0.000000321 -0.000000803 -0.000000627 40 1 -0.000000214 -0.000000385 -0.000000453 41 1 0.000000058 0.000000353 0.000000093 42 1 0.000000248 0.000001130 0.000000442 43 1 0.000000317 0.000001071 0.000000516 44 1 0.000000250 0.000000207 0.000000518 45 1 0.000000138 -0.000000045 0.000000323 46 1 -0.000000136 0.000000391 -0.000000356 47 1 -0.000000152 0.000000556 -0.000000385 48 1 -0.000000079 0.000000702 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001463 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000062 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= 5.91D-11 DEPred=-7.23D-12 R=-8.17D+00 Trust test=-8.17D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00218 0.00245 0.00310 0.00393 0.00533 Eigenvalues --- 0.00804 0.00941 0.01304 0.01456 0.01626 Eigenvalues --- 0.01794 0.01901 0.02045 0.02066 0.02069 Eigenvalues --- 0.02129 0.02141 0.02159 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02213 0.02225 0.02230 Eigenvalues --- 0.02237 0.02256 0.02267 0.02294 0.02415 Eigenvalues --- 0.02444 0.02489 0.03102 0.04577 0.04668 Eigenvalues --- 0.04871 0.05150 0.05479 0.05550 0.05584 Eigenvalues --- 0.05874 0.05996 0.06085 0.06685 0.07155 Eigenvalues --- 0.07317 0.08450 0.08608 0.09783 0.12520 Eigenvalues --- 0.15001 0.15422 0.15785 0.15911 0.15940 Eigenvalues --- 0.15995 0.16000 0.16003 0.16009 0.16016 Eigenvalues --- 0.16021 0.16123 0.16148 0.16880 0.18588 Eigenvalues --- 0.18998 0.19314 0.20584 0.21856 0.22023 Eigenvalues --- 0.22295 0.22648 0.22936 0.23352 0.23713 Eigenvalues --- 0.24012 0.24610 0.24702 0.24764 0.24984 Eigenvalues --- 0.25041 0.25140 0.25748 0.25823 0.27024 Eigenvalues --- 0.27208 0.28225 0.29305 0.29427 0.30933 Eigenvalues --- 0.32378 0.33649 0.34449 0.34463 0.34535 Eigenvalues --- 0.34660 0.34705 0.34767 0.34851 0.35337 Eigenvalues --- 0.35413 0.35447 0.35456 0.35495 0.35508 Eigenvalues --- 0.35694 0.35920 0.35975 0.36427 0.36766 Eigenvalues --- 0.39258 0.40413 0.40803 0.41739 0.42313 Eigenvalues --- 0.43114 0.44042 0.45351 0.45531 0.46504 Eigenvalues --- 0.46715 0.46820 0.46927 0.47519 0.47541 Eigenvalues --- 0.47987 0.48362 0.49603 0.51318 0.51713 Eigenvalues --- 0.52389 0.53779 0.54213 0.56194 0.59177 Eigenvalues --- 0.62912 0.67792 1.25887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.99094554D-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= 2.17793185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 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D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.493836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977465 6.695198 2 9 0 -2.003128 10.812773 2.790483 3 9 0 2.382339 9.359614 -0.049467 4 8 0 1.084525 8.430854 4.470818 5 7 0 1.112612 11.208235 5.094552 6 7 0 2.114122 10.936101 5.958483 7 7 0 2.699034 12.629220 4.575606 8 7 0 -0.487529 7.380560 6.491537 9 7 0 3.764026 4.202902 11.977351 10 6 0 3.038409 11.812932 5.606696 11 6 0 1.479356 12.215163 4.279700 12 6 0 -0.110889 10.438688 5.110348 13 6 0 -0.054233 9.196520 4.177881 14 6 0 -1.351269 8.341295 4.376553 15 6 0 -1.364431 7.115304 3.453923 16 6 0 -1.472845 7.893720 5.807507 17 6 0 -2.182968 7.278226 8.052158 18 6 0 -0.862870 7.032150 7.771471 19 6 0 2.980638 4.685578 11.266066 20 6 0 0.124825 6.437176 8.682566 21 6 0 -0.109514 6.367899 10.064136 22 6 0 0.820634 5.792456 10.914127 23 6 0 2.016765 5.277910 10.392549 24 6 0 2.266459 5.349259 9.015128 25 6 0 1.326683 5.924082 8.173673 26 6 0 0.066392 9.648061 2.726280 27 6 0 1.183170 9.291829 1.968387 28 6 0 1.294979 9.718860 0.653795 29 6 0 0.327568 10.500705 0.041346 30 6 0 -0.791195 10.863460 0.784796 31 6 0 -0.900686 10.436257 2.098349 32 1 0 3.989774 11.868477 6.118715 33 1 0 0.834739 12.611515 3.507624 34 1 0 0.911036 7.992842 5.326939 35 1 0 -2.211548 8.973727 4.140463 36 1 0 -2.733154 7.070300 8.958604 37 1 0 -1.019386 6.782806 10.485358 38 1 0 0.631891 5.746170 11.981246 39 1 0 3.191848 4.952013 8.611899 40 1 0 1.515546 5.972964 7.107178 41 1 0 1.958834 8.682243 2.414590 42 1 0 0.449154 10.815767 -0.988877 43 1 0 -1.580373 11.473012 0.358543 44 1 0 -0.939876 11.090006 4.828560 45 1 0 -0.258181 10.114525 6.141991 46 1 0 -0.481613 6.497545 3.633675 47 1 0 -2.257025 6.511270 3.636147 48 1 0 -1.367285 7.422574 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793735 0.000000 5 N 5.442847 3.895248 5.611643 2.846696 0.000000 6 N 5.923759 5.196459 6.217131 3.090223 1.350354 7 N 7.629523 5.347567 5.672911 4.499322 2.192085 8 N 2.556217 5.270193 7.411986 2.767269 4.377570 9 N 9.350106 12.702323 13.158461 9.022380 10.172395 10 C 7.206470 5.860757 6.200111 4.067718 2.082461 11 C 6.598677 4.038831 5.264145 3.809647 1.346250 12 C 4.088242 3.016999 5.831319 2.422687 1.445478 13 C 4.036572 2.887099 4.882003 1.403149 2.499762 14 C 2.848107 3.008113 5.879324 2.439262 3.847802 15 C 3.716196 3.810429 5.599014 2.960091 5.057618 16 C 1.738015 4.231372 7.163479 2.935199 4.263673 17 C 1.715054 6.341182 9.529456 4.983077 5.920579 18 C 2.543572 6.356378 8.781545 4.079587 5.339299 19 C 8.190032 11.585161 12.257482 7.987348 9.171813 20 C 3.983391 7.641379 9.480792 4.757583 6.050833 21 C 4.700281 8.732051 10.837188 6.080026 7.044091 22 C 6.074745 9.958454 11.634600 6.967568 7.955085 23 C 6.765589 10.226713 11.217382 6.773258 8.003438 24 C 6.297203 9.318024 9.912783 5.616400 7.143520 25 C 4.981808 7.997855 8.974259 4.478134 6.119566 26 C 5.266009 2.375624 3.626511 2.358305 3.022818 27 C 6.424585 3.625135 2.348262 2.648239 3.667492 28 C 7.594474 4.079165 1.343870 4.033970 4.687410 29 C 7.840896 3.617635 2.352110 4.947473 5.162536 30 C 6.927195 2.343956 3.609552 4.798193 4.724124 31 C 5.606864 1.355062 4.068234 3.686640 3.691416 32 H 7.989825 6.935886 6.850161 4.793046 3.124562 33 H 6.787558 3.435586 5.061899 4.297448 2.136527 34 H 4.110213 4.783092 5.739210 0.977188 3.230076 35 H 2.843674 2.290846 6.229624 3.356775 4.117445 36 H 2.449403 7.251535 10.609173 6.046983 6.844218 37 H 4.424573 8.741824 11.366363 6.581580 7.293191 38 H 6.771749 10.820532 12.683024 7.988675 8.802943 39 H 7.122530 9.758339 9.752000 5.804455 7.472300 40 H 4.925499 7.378257 7.964816 3.630068 5.623262 41 H 6.562142 4.514155 2.590321 2.248486 3.778746 42 H 8.874430 4.505248 2.596166 5.991642 6.132073 43 H 7.368071 2.555185 4.509546 5.767774 5.454545 44 H 4.155989 2.315409 6.150326 3.361141 2.073026 45 H 3.492623 3.842525 6.773211 2.725881 2.042647 46 H 4.210571 4.652652 5.473499 2.625125 5.183272 47 H 3.465307 4.391189 6.574231 3.943024 5.961785 48 H 4.611167 3.470750 4.882389 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437861 6.432217 0.000000 9 N 9.180682 11.266005 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951096 0.000000 11 C 2.203915 1.321597 5.668708 11.343275 2.086470 12 C 2.432576 3.602784 3.376639 10.052648 3.471741 13 C 3.301280 4.418382 2.972955 10.017338 4.295528 14 C 4.609171 5.901769 2.478349 10.053093 5.730165 15 C 5.742095 6.940692 3.172762 10.364941 6.788752 16 C 4.705870 6.430173 1.304637 8.894601 5.979294 17 C 6.019013 8.034519 2.306626 7.760896 7.335300 18 C 5.233569 7.363960 1.378587 6.863107 6.539274 19 C 8.245625 10.389562 6.487468 1.163013 9.101153 20 C 5.623012 7.863529 2.462835 5.393642 6.844611 21 C 6.532183 8.787266 3.732538 4.832382 7.708863 22 C 7.258692 9.510341 4.877772 3.510083 8.326673 23 C 7.189266 9.399153 5.090238 2.592327 8.164230 24 C 6.370172 8.537817 4.251958 3.511639 7.347951 25 C 5.536015 7.732291 2.870937 4.834363 6.648152 26 C 4.037249 4.386128 4.430074 11.353615 4.670797 27 C 4.414880 4.498179 5.186817 11.521170 4.799496 28 C 5.503852 5.081552 6.536376 12.835299 5.652956 29 C 6.196278 5.542016 7.211426 13.926227 6.328011 30 C 5.934069 5.447004 6.692511 13.798056 6.230416 31 C 4.923368 4.889160 5.367317 12.578114 5.451624 32 H 2.100731 2.150797 6.350326 9.650679 1.081825 33 H 3.232730 2.148603 6.165633 12.289092 3.146427 34 H 3.241765 5.025678 1.920199 8.168916 4.381446 35 H 5.086013 6.137247 3.322344 10.949204 6.145972 36 H 6.887759 8.923056 3.350449 7.716745 8.187721 37 H 6.896473 9.106722 4.073179 5.635865 8.097482 38 H 8.087402 10.319543 5.836200 3.491699 9.123147 39 H 6.634111 8.687580 4.891993 3.494971 7.491795 40 H 5.129378 7.219089 2.524411 5.648661 6.218985 41 H 4.202757 4.560320 4.929561 10.713058 4.599591 42 H 7.145097 6.270091 8.284601 14.927874 7.155429 43 H 6.730297 6.118314 7.453596 14.711010 6.999415 44 H 3.259957 3.959146 4.090245 10.984722 4.117629 45 H 2.517238 4.185974 2.765746 9.229131 3.746817 46 H 5.642991 6.971455 2.991174 9.638868 6.673582 47 H 6.639225 7.929340 3.469875 10.543117 7.748052 48 H 6.090166 6.953726 4.180072 11.327871 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544809 1.566264 0.000000 15 C 5.897254 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212309 4.789183 4.818857 3.915598 4.673362 18 C 6.673988 4.387659 4.272268 3.671221 4.347379 19 C 10.380646 8.974891 8.933163 8.921607 9.263519 20 C 7.389528 5.369208 5.285662 4.934194 5.478727 21 C 8.377035 6.411812 6.530861 6.146938 6.769664 22 C 9.257468 7.492600 7.598029 7.345312 7.885371 23 C 9.261815 7.685193 7.633258 7.544547 7.934295 24 C 8.377616 6.841153 6.601968 6.599743 6.872357 25 C 7.400273 5.642007 5.346226 5.237601 5.562118 26 C 3.316563 2.517996 1.524988 2.537874 2.998597 27 C 3.738419 3.586334 2.534189 3.623004 3.665290 28 C 4.405985 4.728158 3.809513 4.770664 4.657433 29 C 4.714830 5.088308 4.354032 5.125970 5.096027 30 C 4.381421 4.399278 3.851601 4.424445 4.636972 31 C 3.686109 3.113828 2.564739 3.127636 3.616818 32 H 3.131193 4.458311 5.221129 6.633467 7.639456 33 H 1.081077 2.860789 3.591895 4.875289 5.920099 34 H 4.387219 2.659587 1.923777 2.478442 3.075063 35 H 4.914170 2.738532 2.169111 1.093521 2.154688 36 H 8.130621 5.747293 5.878157 4.951790 5.672472 37 H 8.617680 6.563656 6.822155 6.313203 7.047744 38 H 10.093556 8.353483 8.559683 8.276409 8.864258 39 H 8.628669 7.298804 6.943587 7.075684 7.214169 40 H 6.852809 5.155125 4.629935 4.613451 4.790144 41 H 4.023687 3.825698 2.725090 3.862943 3.818325 42 H 5.547750 6.136480 5.437900 6.176761 6.059785 43 H 5.028738 5.080242 4.700943 5.099465 5.349544 44 H 2.723951 1.091256 2.189300 2.815842 4.227072 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078972 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403015 22 C 5.979375 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429314 2.801317 24 C 5.544863 4.944252 3.764505 2.453007 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297913 6.766871 27 C 4.873189 7.238629 6.555014 10.530683 7.372200 28 C 6.128028 8.531622 7.907972 11.865735 8.752135 29 C 6.579246 8.992234 8.555867 12.916998 9.551129 30 C 5.874660 8.222255 7.968544 12.737738 9.099772 31 C 4.533179 6.860412 6.616169 11.497044 7.771502 32 H 6.762821 7.931668 7.047681 8.894246 7.142142 33 H 5.733410 7.629110 7.224374 11.296848 8.087426 34 H 2.433857 4.184538 3.169449 7.105947 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742231 2.729808 4.583454 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034316 2.687010 4.593496 2.152080 41 H 4.889794 7.134982 6.275428 9.765554 6.905899 42 H 7.643512 10.058955 9.632282 13.934535 10.621396 43 H 6.520284 8.783567 8.671076 13.632540 9.877079 44 H 3.385061 5.144563 5.013268 9.890835 6.134801 45 H 2.553284 3.924046 3.538628 8.137540 4.485990 46 H 2.767200 4.798652 4.189572 8.574602 5.085539 47 H 2.690895 4.482729 4.394985 9.433024 5.580775 48 H 3.436289 5.707284 5.403941 10.242491 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039561 9.081597 9.037359 7.929036 6.717920 27 C 8.704111 9.612664 9.368721 8.147020 7.061720 28 C 10.087420 10.996183 10.727830 9.484148 8.423177 29 C 10.850228 11.858671 11.716586 10.527367 9.385013 30 C 10.333484 11.441871 11.462632 10.367932 9.136650 31 C 8.979491 10.111665 10.193813 9.151513 7.888629 32 H 7.913714 8.364057 8.099012 7.338884 6.830134 33 H 9.102868 10.067574 10.128235 9.226201 8.169197 34 H 5.111066 6.005543 5.852683 4.735868 3.543505 35 H 6.804321 8.074474 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049226 8.674138 7.400711 6.416706 42 H 11.927478 12.924904 12.753906 11.544064 10.423578 43 H 11.064544 12.225134 12.328827 11.279846 10.015880 44 H 7.099229 8.258181 8.572057 7.795134 6.558494 45 H 5.426097 6.528201 6.829016 6.110358 4.919283 46 H 6.442522 7.429534 7.308336 6.150650 4.920404 47 H 6.778747 7.934587 8.089217 7.123596 5.811790 48 H 7.832750 8.935562 8.935737 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641967 5.633948 6.461279 7.226131 7.233147 33 H 3.159575 3.675727 4.089452 4.089966 3.621208 34 H 3.196342 3.611273 4.996480 5.879397 5.636408 35 H 2.764715 4.042673 5.000780 5.057819 4.104752 36 H 7.302340 8.314801 9.602633 10.032606 9.217939 37 H 8.342176 9.147964 10.518380 11.167563 10.526382 38 H 10.059768 10.636397 12.022191 12.855327 12.392430 39 H 8.152414 8.185661 9.468493 10.604078 10.586472 40 H 5.899038 6.126378 7.465020 8.475713 8.319286 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987094 4.052832 45 H 3.462661 4.491469 5.717442 6.140856 5.435489 46 H 3.324068 3.654136 4.734219 5.439199 5.222371 47 H 4.008190 4.727354 5.639130 5.959724 5.405591 48 H 2.666692 3.192152 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490856 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012593 4.964662 0.000000 35 H 2.833299 7.123865 4.786841 3.481434 0.000000 36 H 7.858161 8.734141 8.552666 5.226872 5.206687 37 H 9.148974 8.367993 9.279030 5.639149 6.817557 38 H 11.046147 9.117416 10.907629 7.028888 8.943162 39 H 9.447333 7.395277 9.501450 5.023914 8.084838 40 H 7.130745 6.469616 7.582258 2.759455 5.630027 41 H 3.369485 5.291252 4.230543 3.170951 4.522796 42 H 3.390732 8.010122 4.857150 6.933381 6.064864 43 H 2.136296 8.022626 4.128640 6.557717 4.576868 44 H 2.807664 5.154800 2.684980 3.642345 2.563058 45 H 4.106990 4.595869 3.790689 2.555957 3.020460 46 H 4.248093 7.417252 6.255341 2.653775 3.062839 47 H 4.428318 8.595657 6.840213 3.884642 2.513980 48 H 3.064999 7.890090 5.743615 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313144 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305412 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212017 8.809935 10.094663 7.337682 5.436642 42 H 11.095404 12.250692 13.926891 11.579330 9.494000 43 H 9.730047 11.174306 13.144506 11.550559 9.240093 44 H 6.035822 7.110391 9.065757 8.310220 6.115988 45 H 4.829710 5.526719 7.346540 6.682416 4.607626 46 H 5.809677 6.878672 8.454963 6.376966 4.040922 47 H 5.372873 6.965428 8.864079 7.541858 5.154622 48 H 6.703386 8.112802 9.925000 8.087715 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987252 4.531885 0.000000 45 H 4.567287 7.200093 6.086210 1.772392 0.000000 46 H 3.494976 6.393853 6.057147 4.767436 4.407279 47 H 4.896815 6.873350 5.984933 4.911370 4.822663 48 H 3.556672 5.131637 4.543203 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498461689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000007 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2863 2403. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 0.000000114 -0.000000145 2 9 0.000000310 0.000000628 0.000000455 3 9 0.000000142 0.000000806 0.000000128 4 8 0.000000010 0.000000027 0.000000060 5 7 0.000000282 0.000000033 0.000000493 6 7 0.000000207 -0.000000185 0.000000408 7 7 0.000000354 0.000000016 0.000000731 8 7 -0.000000235 0.000000001 -0.000000235 9 7 -0.000000503 -0.000001438 -0.000000810 10 6 0.000000313 -0.000000391 0.000000666 11 6 0.000000246 0.000000034 0.000000688 12 6 0.000000200 0.000000019 0.000000310 13 6 0.000000102 0.000000322 0.000000057 14 6 0.000000054 0.000000373 -0.000000024 15 6 -0.000000111 0.000000490 -0.000000276 16 6 0.000000018 0.000000025 -0.000000166 17 6 -0.000000130 -0.000000227 -0.000000234 18 6 -0.000000120 -0.000000413 -0.000000213 19 6 -0.000000137 -0.000001403 -0.000000442 20 6 -0.000000185 -0.000000548 -0.000000342 21 6 -0.000000237 -0.000000775 -0.000000472 22 6 -0.000000338 -0.000000966 -0.000000481 23 6 -0.000000429 -0.000000980 -0.000000631 24 6 -0.000000347 -0.000000790 -0.000000684 25 6 -0.000000271 -0.000000556 -0.000000435 26 6 0.000000050 0.000000545 0.000000103 27 6 0.000000067 0.000000572 0.000000152 28 6 0.000000142 0.000000725 0.000000306 29 6 0.000000241 0.000000994 0.000000271 30 6 0.000000214 0.000000940 0.000000425 31 6 0.000000187 0.000000643 0.000000450 32 1 0.000000315 -0.000000417 0.000000635 33 1 0.000000390 0.000000319 0.000000725 34 1 -0.000000089 0.000000020 -0.000000039 35 1 0.000000056 0.000000511 0.000000027 36 1 -0.000000141 -0.000000359 -0.000000252 37 1 -0.000000184 -0.000000758 -0.000000315 38 1 -0.000000269 -0.000001192 -0.000000460 39 1 -0.000000324 -0.000000847 -0.000000600 40 1 -0.000000251 -0.000000424 -0.000000434 41 1 0.000000003 0.000000445 0.000000005 42 1 0.000000254 0.000001146 0.000000386 43 1 0.000000279 0.000001090 0.000000507 44 1 0.000000209 0.000000246 0.000000386 45 1 0.000000125 -0.000000068 0.000000268 46 1 -0.000000184 0.000000414 -0.000000376 47 1 -0.000000175 0.000000548 -0.000000378 48 1 -0.000000073 0.000000694 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000055 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= -1.86D-11 DEPred=-8.49D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00221 0.00256 0.00303 0.00401 0.00454 Eigenvalues --- 0.00805 0.00949 0.01313 0.01449 0.01625 Eigenvalues --- 0.01794 0.01901 0.02045 0.02067 0.02073 Eigenvalues --- 0.02129 0.02142 0.02158 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02212 0.02225 0.02230 Eigenvalues --- 0.02236 0.02256 0.02267 0.02297 0.02419 Eigenvalues --- 0.02444 0.02490 0.03091 0.04573 0.04693 Eigenvalues --- 0.04865 0.05157 0.05481 0.05556 0.05584 Eigenvalues --- 0.05805 0.06008 0.06157 0.06685 0.07116 Eigenvalues --- 0.07411 0.08450 0.08686 0.09786 0.12513 Eigenvalues --- 0.14973 0.15406 0.15828 0.15930 0.15940 Eigenvalues --- 0.15995 0.16000 0.16003 0.16009 0.16015 Eigenvalues --- 0.16021 0.16129 0.16148 0.16862 0.18574 Eigenvalues --- 0.19158 0.19307 0.20585 0.21838 0.22041 Eigenvalues --- 0.22422 0.22751 0.22936 0.23358 0.23714 Eigenvalues --- 0.24034 0.24532 0.24723 0.24774 0.24991 Eigenvalues --- 0.25034 0.25164 0.25811 0.25841 0.26943 Eigenvalues --- 0.27185 0.28113 0.29304 0.29413 0.30957 Eigenvalues --- 0.32389 0.33649 0.34448 0.34465 0.34535 Eigenvalues --- 0.34668 0.34708 0.34760 0.34838 0.35338 Eigenvalues --- 0.35414 0.35449 0.35457 0.35494 0.35509 Eigenvalues --- 0.35695 0.35919 0.35975 0.36419 0.36785 Eigenvalues --- 0.39263 0.40409 0.40962 0.41806 0.42309 Eigenvalues --- 0.43118 0.43892 0.45367 0.45573 0.46473 Eigenvalues --- 0.46682 0.46818 0.46898 0.47518 0.47552 Eigenvalues --- 0.47975 0.48320 0.49548 0.51312 0.51828 Eigenvalues --- 0.52370 0.53770 0.54214 0.56194 0.59191 Eigenvalues --- 0.62948 0.67823 1.25971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.08425858D-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= 2.21274627D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 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0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.164214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964713 7.977474 6.695199 2 9 0 -2.003130 10.812762 2.790482 3 9 0 2.382344 9.359627 -0.049469 4 8 0 1.084531 8.430858 4.470820 5 7 0 1.112605 11.208240 5.094553 6 7 0 2.114113 10.936109 5.958487 7 7 0 2.699021 12.629235 4.575617 8 7 0 -0.487526 7.380556 6.491535 9 7 0 3.764017 4.202882 11.977351 10 6 0 3.038397 11.812945 5.606706 11 6 0 1.479347 12.215172 4.279705 12 6 0 -0.110893 10.438688 5.110344 13 6 0 -0.054230 9.196520 4.177879 14 6 0 -1.351263 8.341291 4.376550 15 6 0 -1.364420 7.115297 3.453922 16 6 0 -1.472840 7.893719 5.807505 17 6 0 -2.182962 7.278237 8.052160 18 6 0 -0.862865 7.032153 7.771471 19 6 0 2.980631 4.685563 11.266066 20 6 0 0.124827 6.437175 8.682566 21 6 0 -0.109498 6.367928 10.064139 22 6 0 0.820647 5.792480 10.914130 23 6 0 2.016761 5.277900 10.392549 24 6 0 2.266442 5.349220 9.015124 25 6 0 1.326670 5.924047 8.173669 26 6 0 0.066395 9.648061 2.726278 27 6 0 1.183175 9.291835 1.968385 28 6 0 1.294981 9.718866 0.653794 29 6 0 0.327566 10.500706 0.041344 30 6 0 -0.791199 10.863456 0.784795 31 6 0 -0.900688 10.436251 2.098347 32 1 0 3.989760 11.868495 6.118729 33 1 0 0.834730 12.611523 3.507628 34 1 0 0.911040 7.992847 5.326940 35 1 0 -2.211543 8.973719 4.140457 36 1 0 -2.733146 7.070315 8.958607 37 1 0 -1.019356 6.782863 10.485364 38 1 0 0.631915 5.746219 11.981252 39 1 0 3.191819 4.951946 8.611891 40 1 0 1.515521 5.972907 7.107170 41 1 0 1.958842 8.682253 2.414588 42 1 0 0.449151 10.815769 -0.988879 43 1 0 -1.580380 11.473003 0.358542 44 1 0 -0.939881 11.090003 4.828551 45 1 0 -0.258189 10.114526 6.141987 46 1 0 -0.481601 6.497542 3.633678 47 1 0 -2.257013 6.511262 3.636145 48 1 0 -1.367271 7.422566 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920397 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642175 4.246251 4.793739 0.000000 5 N 5.442833 3.895247 5.611645 2.846696 0.000000 6 N 5.923744 5.196457 6.217135 3.090223 1.350354 7 N 7.629508 5.347570 5.672922 4.499326 2.192085 8 N 2.556217 5.270189 7.411990 2.767270 4.377573 9 N 9.350106 12.702325 13.158473 9.022385 10.172410 10 C 7.206454 5.860758 6.200120 4.067720 2.082461 11 C 6.598663 4.038834 5.264151 3.809650 1.346250 12 C 4.088230 3.016994 5.831318 2.422687 1.445479 13 C 4.036568 2.887096 4.882004 1.403149 2.499763 14 C 2.848107 3.008108 5.879325 2.439262 3.847801 15 C 3.716202 3.810427 5.599018 2.960091 5.057618 16 C 1.738016 4.231365 7.163482 2.935199 4.263670 17 C 1.715054 6.341172 9.529458 4.983075 5.920568 18 C 2.543572 6.356372 8.781549 4.079586 5.339296 19 C 8.190032 11.585162 12.257493 7.987353 9.171827 20 C 3.983391 7.641375 9.480798 4.757584 6.050834 21 C 4.700282 8.732037 10.837186 6.080017 7.044071 22 C 6.074745 9.958444 11.634600 6.967562 7.955072 23 C 6.765588 10.226712 11.217391 6.773261 8.003448 24 C 6.297202 9.318031 9.912801 5.616414 7.143552 25 C 4.981807 7.997862 8.974277 4.478149 6.119597 26 C 5.266004 2.375623 3.626511 2.358307 3.022820 27 C 6.424584 3.625135 2.348262 2.648243 3.667494 28 C 7.594472 4.079165 1.343870 4.033974 4.687412 29 C 7.840892 3.617636 2.352110 4.947476 5.162539 30 C 6.927187 2.343956 3.609552 4.798195 4.724125 31 C 5.606855 1.355062 4.068234 3.686641 3.691418 32 H 7.989809 6.935887 6.850173 4.793048 3.124563 33 H 6.787546 3.435591 5.061904 4.297452 2.136527 34 H 4.110210 4.783088 5.739216 0.977188 3.230075 35 H 2.843673 2.290840 6.229622 3.356775 4.117444 36 H 2.449404 7.251524 10.609176 6.046980 6.844205 37 H 4.424574 8.741801 11.366352 6.581562 7.293151 38 H 6.771750 10.820517 12.683019 7.988664 8.802918 39 H 7.122528 9.758354 9.752028 5.804478 7.472350 40 H 4.925496 7.378272 7.964843 3.630099 5.623315 41 H 6.562144 4.514155 2.590321 2.248491 3.778748 42 H 8.874425 4.505248 2.596166 5.991646 6.132075 43 H 7.368061 2.555185 4.509547 5.767775 5.454546 44 H 4.155978 2.315401 6.150321 3.361140 2.073026 45 H 3.492607 3.842517 6.773212 2.725882 2.042647 46 H 4.210577 4.652651 5.473507 2.625126 5.183274 47 H 3.465318 4.391185 6.574234 3.943025 5.961785 48 H 4.611173 3.470750 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437863 6.432220 0.000000 9 N 9.180700 11.266024 7.633309 0.000000 10 C 1.321701 1.358179 5.732463 9.951116 0.000000 11 C 2.203915 1.321597 5.668712 11.343291 2.086470 12 C 2.432577 3.602784 3.376642 10.052661 3.471741 13 C 3.301280 4.418385 2.972957 10.017344 4.295529 14 C 4.609169 5.901771 2.478349 10.053093 5.730165 15 C 5.742094 6.940696 3.172759 10.364934 6.788754 16 C 4.705866 6.430171 1.304637 8.894602 5.979291 17 C 6.018999 8.034507 2.306626 7.760895 7.335286 18 C 5.233564 7.363956 1.378586 6.863107 6.539269 19 C 8.245640 10.389579 6.487468 1.163013 9.101169 20 C 5.623012 7.863530 2.462836 5.393642 6.844611 21 C 6.532159 8.787242 3.732536 4.832383 7.708837 22 C 7.258675 9.510324 4.877771 3.510084 8.326654 23 C 7.189277 9.399165 5.090238 2.592328 8.164242 24 C 6.370209 8.537855 4.251960 3.511639 7.347991 25 C 5.536051 7.732326 2.870940 4.834363 6.648190 26 C 4.037251 4.386135 4.430075 11.353622 4.670802 27 C 4.414884 4.498187 5.186821 11.521180 4.799503 28 C 5.503856 5.081562 6.536379 12.835309 5.652964 29 C 6.196282 5.542027 7.211427 13.926236 6.328019 30 C 5.934072 5.447013 6.692510 13.798063 6.230422 31 C 4.923369 4.889167 5.367315 12.578119 5.451629 32 H 2.100731 2.150797 6.350328 9.650701 1.081825 33 H 3.232730 2.148603 6.165637 12.289107 3.146427 34 H 3.241764 5.025680 1.920199 8.168921 4.381446 35 H 5.086011 6.137247 3.322345 10.949206 6.145971 36 H 6.887744 8.923040 3.350449 7.716742 8.187704 37 H 6.896426 9.106673 4.073174 5.635866 8.097431 38 H 8.087372 10.319510 5.836198 3.491699 9.123112 39 H 6.634170 8.687643 4.891997 3.494971 7.491862 40 H 5.129440 7.219151 2.524417 5.648662 6.219051 41 H 4.202761 4.560326 4.929567 10.713069 4.599597 42 H 7.145102 6.270103 8.284603 14.927884 7.155438 43 H 6.730299 6.118323 7.453594 14.711015 6.999421 44 H 3.259957 3.959144 4.090250 10.984736 4.117629 45 H 2.517239 4.185973 2.765750 9.229147 3.746817 46 H 5.642991 6.971461 2.991170 9.638859 6.673586 47 H 6.639224 7.929343 3.469872 10.543109 7.748053 48 H 6.090165 6.953732 4.180069 11.327864 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387402 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897258 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969478 2.522979 1.504239 2.481340 17 C 7.212299 4.789175 4.818854 3.915599 4.673366 18 C 6.673985 4.387658 4.272268 3.671221 4.347378 19 C 10.380660 8.974903 8.933169 8.921608 9.263513 20 C 7.389530 5.369212 5.285664 4.934194 5.478725 21 C 8.377014 6.411799 6.530853 6.146935 6.769665 22 C 9.257454 7.492592 7.598024 7.345310 7.885371 23 C 9.261826 7.685202 7.633263 7.544547 7.934290 24 C 8.377650 6.841178 6.601982 6.599746 6.872347 25 C 7.400305 5.642032 5.346241 5.237604 5.562108 26 C 3.316569 2.517995 1.524987 2.537873 2.998598 27 C 3.738425 3.586334 2.534190 3.623005 3.665293 28 C 4.405992 4.728157 3.809514 4.770664 4.657436 29 C 4.714838 5.088306 4.354032 5.125969 5.096028 30 C 4.381428 4.399275 3.851600 4.424443 4.636972 31 C 3.686115 3.113825 2.564738 3.127633 3.616817 32 H 3.131193 4.458312 5.221131 6.633467 7.639459 33 H 1.081077 2.860789 3.591898 4.875292 5.920105 34 H 4.387221 2.659587 1.923777 2.478441 3.075063 35 H 4.914171 2.738530 2.169110 1.093521 2.154688 36 H 8.130607 5.747284 5.878154 4.951790 5.672477 37 H 8.617638 6.563626 6.822138 6.313197 7.047748 38 H 10.093529 8.353467 8.559673 8.276406 8.864260 39 H 8.628723 7.298841 6.943609 7.075688 7.214156 40 H 6.852863 5.155166 4.629961 4.613456 4.790130 41 H 4.023692 3.825699 2.725092 3.862946 3.818330 42 H 5.547757 6.136478 5.437899 6.176760 6.059786 43 H 5.028744 5.080239 4.700941 5.099461 5.349543 44 H 2.723949 1.091256 2.189299 2.815841 4.227070 45 H 3.301490 1.091359 2.177626 2.730557 4.176699 46 H 6.078977 4.224998 2.786267 2.169697 1.092385 47 H 6.849025 4.712088 3.515158 2.172001 1.093063 48 H 5.880959 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406815 3.774561 2.452480 2.424804 23 C 6.327911 5.207345 4.270796 1.429315 2.801317 24 C 5.544865 4.944249 3.764505 2.453008 2.425027 25 C 4.161201 3.763789 2.486709 3.719187 1.402391 26 C 3.865349 6.248255 5.758513 10.297919 6.766873 27 C 4.873190 7.238630 6.555017 10.530691 7.372204 28 C 6.128029 8.531622 7.907974 11.865744 8.752139 29 C 6.579245 8.992232 8.555867 12.917006 9.551131 30 C 5.874656 8.222250 7.968542 12.737743 9.099772 31 C 4.533176 6.860406 6.616166 11.497048 7.771501 32 H 6.762818 7.931653 7.047676 8.894264 7.142142 33 H 5.733410 7.629100 7.224372 11.296862 8.087429 34 H 2.433856 4.184535 3.169448 7.105951 3.781331 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607470 2.940251 37 H 4.829287 2.742236 2.729807 4.583455 2.163039 38 H 6.867089 5.070344 4.648683 2.674500 3.408210 39 H 6.186894 5.883298 4.634008 2.675855 3.408422 40 H 3.782718 4.034312 2.687009 4.593497 2.152080 41 H 4.889798 7.134986 6.275433 9.765565 6.905906 42 H 7.643511 10.058953 9.632282 13.934543 10.621399 43 H 6.520279 8.783560 8.671072 13.632544 9.877078 44 H 3.385060 5.144557 5.013269 9.890848 6.134806 45 H 2.553280 3.924034 3.538626 8.137554 4.485995 46 H 2.767199 4.798656 4.189571 8.574594 5.085535 47 H 2.690896 4.482736 4.394985 9.433016 5.580772 48 H 3.436289 5.707288 5.403940 10.242485 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039553 9.081592 9.037364 7.929049 6.717934 27 C 8.704106 9.612661 9.368728 8.147037 7.061737 28 C 10.087415 10.996181 10.727837 9.484165 8.423193 29 C 10.850221 11.858668 11.716592 10.527382 9.385026 30 C 10.333475 11.441865 11.462635 10.367945 9.136661 31 C 8.979481 10.111658 10.193815 9.151524 7.888640 32 H 7.913685 8.364036 8.099024 7.338929 6.830174 33 H 9.102850 10.067562 10.128245 9.226232 8.169227 34 H 5.111058 6.005537 5.852687 4.735881 3.543521 35 H 6.804319 8.074473 8.403945 7.546637 6.171406 36 H 2.932418 4.252808 5.275468 5.287839 4.290939 37 H 1.085100 2.133146 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410170 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143165 1.084192 41 H 8.255287 9.049226 8.674147 7.400730 6.416725 42 H 11.927472 12.924901 12.753913 11.544080 10.423591 43 H 11.064534 12.225126 12.328829 11.279857 10.015890 44 H 7.099219 8.258177 8.572068 7.795158 6.558519 45 H 5.426083 6.528194 6.829028 6.110386 4.919311 46 H 6.442522 7.429532 7.308329 6.150637 4.920392 47 H 6.778752 7.934590 8.089211 7.123581 5.811775 48 H 7.832750 8.935561 8.935732 7.822552 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641972 5.633955 6.461289 7.226141 7.233155 33 H 3.159581 3.675732 4.089457 4.089974 3.621216 34 H 3.196343 3.611277 4.996484 5.879399 5.636408 35 H 2.764713 4.042672 5.000777 5.057815 4.104747 36 H 7.302338 8.314801 9.602633 10.032603 9.217933 37 H 8.342159 9.147950 10.518367 11.167547 10.526363 38 H 10.059759 10.636390 12.022184 12.855318 12.392418 39 H 8.152436 8.185686 9.468518 10.604102 10.586492 40 H 5.899063 6.126406 7.465046 8.475736 8.319306 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990153 4.929830 4.987087 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435485 46 H 3.324071 3.654142 4.734225 5.439204 5.222374 47 H 4.008190 4.727356 5.639132 5.959724 5.405589 48 H 2.666692 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490860 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012594 4.964664 0.000000 35 H 2.833294 7.123864 4.786843 3.481434 0.000000 36 H 7.858155 8.734123 8.552655 5.226869 5.206687 37 H 9.148955 8.367938 9.278992 5.639133 6.817551 38 H 11.046135 9.117377 10.907605 7.028877 8.943159 39 H 9.447353 7.395351 9.501499 5.023936 8.084844 40 H 7.130765 6.469685 7.582308 2.759487 5.630033 41 H 3.369485 5.291259 4.230546 3.170957 4.522797 42 H 3.390732 8.010133 4.857157 6.933384 6.064860 43 H 2.136296 8.022633 4.128648 6.557717 4.576862 44 H 2.807657 5.154800 2.684977 3.642345 2.563056 45 H 4.106986 4.595870 3.790688 2.555958 3.020456 46 H 4.248095 7.417256 6.255348 2.653775 3.062839 47 H 4.428316 8.595658 6.840217 3.884642 2.513979 48 H 3.065000 7.890093 5.743622 3.748582 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313156 0.000000 38 H 4.713094 2.457440 0.000000 39 H 6.301818 4.959450 4.305412 0.000000 40 H 4.762699 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809924 10.094657 7.337710 5.436673 42 H 11.095401 12.250677 13.926882 11.579354 9.494023 43 H 9.730039 11.174286 13.144494 11.550578 9.240111 44 H 6.035815 7.110366 9.065744 8.310256 6.116026 45 H 4.829698 5.526687 7.346524 6.682456 4.607671 46 H 5.809682 6.878676 8.454964 6.376950 4.040902 47 H 5.372881 6.965441 8.864086 7.541836 5.154596 48 H 6.703391 8.112804 9.925000 8.087704 5.702589 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987245 4.531877 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494983 6.393858 6.057148 4.767436 4.407278 47 H 4.896820 6.873350 5.984930 4.911368 4.822660 48 H 3.556674 5.131638 4.543204 4.416432 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722158 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495965853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000009 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3475. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3475. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2818 2697. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 0.000000017 -0.000000008 2 9 0.000000136 0.000000743 0.000000322 3 9 0.000000087 0.000000799 0.000000194 4 8 0.000000019 0.000000182 -0.000000199 5 7 0.000000133 -0.000000036 0.000000523 6 7 0.000000241 -0.000000278 0.000000556 7 7 0.000000382 -0.000000095 0.000000796 8 7 0.000000029 -0.000000196 -0.000000215 9 7 -0.000000397 -0.000001475 -0.000000717 10 6 0.000000259 -0.000000200 0.000000462 11 6 0.000000451 0.000000158 0.000000625 12 6 0.000000231 0.000000165 0.000000319 13 6 0.000000062 0.000000266 0.000000199 14 6 -0.000000056 0.000000205 -0.000000082 15 6 -0.000000134 0.000000558 -0.000000228 16 6 -0.000000147 0.000000142 -0.000000077 17 6 -0.000000129 -0.000000209 -0.000000319 18 6 -0.000000189 -0.000000240 -0.000000240 19 6 -0.000000519 -0.000001202 -0.000000801 20 6 -0.000000229 -0.000000541 -0.000000451 21 6 -0.000000213 -0.000000794 -0.000000360 22 6 -0.000000247 -0.000001051 -0.000000490 23 6 -0.000000278 -0.000001049 -0.000000518 24 6 -0.000000290 -0.000000804 -0.000000479 25 6 -0.000000257 -0.000000562 -0.000000457 26 6 0.000000210 0.000000469 0.000000291 27 6 0.000000154 0.000000499 0.000000126 28 6 0.000000088 0.000000844 0.000000102 29 6 0.000000226 0.000000932 0.000000444 30 6 0.000000269 0.000000918 0.000000426 31 6 0.000000137 0.000000808 0.000000140 32 1 0.000000267 -0.000000466 0.000000613 33 1 0.000000357 0.000000308 0.000000741 34 1 -0.000000039 -0.000000106 -0.000000026 35 1 0.000000058 0.000000449 0.000000097 36 1 -0.000000175 -0.000000349 -0.000000309 37 1 -0.000000194 -0.000000803 -0.000000311 38 1 -0.000000312 -0.000001195 -0.000000516 39 1 -0.000000342 -0.000000792 -0.000000624 40 1 -0.000000212 -0.000000387 -0.000000453 41 1 0.000000056 0.000000356 0.000000091 42 1 0.000000247 0.000001131 0.000000442 43 1 0.000000319 0.000001070 0.000000516 44 1 0.000000251 0.000000211 0.000000515 45 1 0.000000134 -0.000000050 0.000000307 46 1 -0.000000136 0.000000393 -0.000000355 47 1 -0.000000154 0.000000556 -0.000000384 48 1 -0.000000080 0.000000702 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001475 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000059 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= -1.50D-11 DEPred=-8.16D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00218 0.00245 0.00311 0.00393 0.00528 Eigenvalues --- 0.00803 0.00941 0.01309 0.01459 0.01626 Eigenvalues --- 0.01795 0.01901 0.02044 0.02067 0.02070 Eigenvalues --- 0.02129 0.02141 0.02158 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02213 0.02227 0.02230 Eigenvalues --- 0.02237 0.02256 0.02267 0.02294 0.02418 Eigenvalues --- 0.02444 0.02489 0.03106 0.04578 0.04679 Eigenvalues --- 0.04872 0.05154 0.05483 0.05552 0.05584 Eigenvalues --- 0.05892 0.06007 0.06137 0.06683 0.07171 Eigenvalues --- 0.07315 0.08450 0.08614 0.09785 0.12514 Eigenvalues --- 0.15006 0.15421 0.15791 0.15919 0.15939 Eigenvalues --- 0.15995 0.16000 0.16003 0.16009 0.16015 Eigenvalues --- 0.16021 0.16128 0.16153 0.16878 0.18571 Eigenvalues --- 0.19042 0.19308 0.20595 0.21839 0.22025 Eigenvalues --- 0.22273 0.22648 0.22944 0.23357 0.23708 Eigenvalues --- 0.24002 0.24606 0.24689 0.24766 0.24987 Eigenvalues --- 0.25039 0.25154 0.25780 0.25824 0.27041 Eigenvalues --- 0.27190 0.28285 0.29302 0.29426 0.30946 Eigenvalues --- 0.32377 0.33656 0.34449 0.34465 0.34534 Eigenvalues --- 0.34666 0.34707 0.34770 0.34851 0.35338 Eigenvalues --- 0.35413 0.35448 0.35457 0.35497 0.35510 Eigenvalues --- 0.35698 0.35921 0.35976 0.36420 0.36770 Eigenvalues --- 0.39250 0.40411 0.40853 0.41772 0.42314 Eigenvalues --- 0.43124 0.44040 0.45348 0.45539 0.46502 Eigenvalues --- 0.46733 0.46832 0.46918 0.47516 0.47546 Eigenvalues --- 0.47984 0.48358 0.49612 0.51292 0.51743 Eigenvalues --- 0.52385 0.53778 0.54224 0.56200 0.59183 Eigenvalues --- 0.62961 0.67779 1.25923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.64545851D-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= 2.17655044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 -0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26631 0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 -0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56633 0.00000 0.00000 -0.00000 -0.00000 -1.56633 D15 2.57044 0.00000 0.00000 -0.00000 -0.00000 2.57043 D16 0.53113 0.00000 0.00000 -0.00000 -0.00000 0.53113 D17 1.54006 -0.00000 0.00000 -0.00001 -0.00001 1.54005 D18 -0.60637 -0.00000 0.00000 -0.00001 -0.00001 -0.60637 D19 -2.64567 -0.00000 0.00000 -0.00001 -0.00001 -2.64567 D20 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 -0.00000 0.00000 0.00000 0.00000 0.91814 D31 3.03379 -0.00000 0.00000 0.00000 0.00000 3.03379 D32 -1.13545 0.00000 0.00000 0.00000 0.00000 -1.13545 D33 3.04830 -0.00000 0.00000 0.00000 0.00000 3.04831 D34 -1.11923 -0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 0.00000 0.00000 0.00000 0.00000 0.99472 D36 -1.14767 -0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08192 0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01136 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 -0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11130 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05315 -0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98859 0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36131 0.00000 0.00000 0.00001 0.00001 2.36132 D64 -0.80829 0.00000 0.00000 0.00001 0.00001 -0.80828 D65 -1.77118 0.00000 0.00000 0.00001 0.00001 -1.77117 D66 1.34241 0.00000 0.00000 0.00001 0.00001 1.34241 D67 0.30102 0.00000 0.00000 0.00001 0.00001 0.30103 D68 -2.86859 0.00000 0.00000 0.00001 0.00001 -2.86858 D69 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 0.00000 0.00000 3.10316 D72 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D73 2.86901 0.00000 0.00000 0.00002 0.00002 2.86904 D74 -0.27417 0.00000 0.00000 0.00002 0.00002 -0.27415 D75 -0.28889 0.00000 0.00000 0.00002 0.00002 -0.28887 D76 2.85111 0.00000 0.00000 0.00002 0.00002 2.85113 D77 3.12941 0.00000 0.00000 0.00000 0.00000 3.12941 D78 -0.03135 0.00000 0.00000 0.00000 0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 0.00000 0.00000 -0.01061 D80 3.11181 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D82 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D83 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D84 3.14088 0.00000 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0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.073419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977465 6.695198 2 9 0 -2.003128 10.812773 2.790483 3 9 0 2.382339 9.359614 -0.049467 4 8 0 1.084525 8.430855 4.470818 5 7 0 1.112612 11.208235 5.094552 6 7 0 2.114121 10.936102 5.958485 7 7 0 2.699035 12.629220 4.575607 8 7 0 -0.487529 7.380560 6.491537 9 7 0 3.764026 4.202902 11.977351 10 6 0 3.038409 11.812932 5.606698 11 6 0 1.479357 12.215162 4.279699 12 6 0 -0.110889 10.438688 5.110348 13 6 0 -0.054233 9.196520 4.177881 14 6 0 -1.351269 8.341295 4.376553 15 6 0 -1.364431 7.115303 3.453923 16 6 0 -1.472845 7.893720 5.807507 17 6 0 -2.182968 7.278227 8.052158 18 6 0 -0.862869 7.032150 7.771471 19 6 0 2.980638 4.685578 11.266066 20 6 0 0.124825 6.437176 8.682566 21 6 0 -0.109514 6.367900 10.064136 22 6 0 0.820634 5.792456 10.914127 23 6 0 2.016765 5.277910 10.392549 24 6 0 2.266459 5.349259 9.015128 25 6 0 1.326683 5.924081 8.173673 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183170 9.291829 1.968387 28 6 0 1.294979 9.718860 0.653795 29 6 0 0.327567 10.500705 0.041345 30 6 0 -0.791196 10.863460 0.784796 31 6 0 -0.900687 10.436257 2.098348 32 1 0 3.989773 11.868477 6.118718 33 1 0 0.834741 12.611514 3.507623 34 1 0 0.911036 7.992843 5.326939 35 1 0 -2.211547 8.973726 4.140462 36 1 0 -2.733153 7.070301 8.958604 37 1 0 -1.019385 6.782807 10.485358 38 1 0 0.631891 5.746171 11.981246 39 1 0 3.191848 4.952011 8.611899 40 1 0 1.515546 5.972963 7.107178 41 1 0 1.958834 8.682244 2.414589 42 1 0 0.449153 10.815767 -0.988878 43 1 0 -1.580374 11.473011 0.358543 44 1 0 -0.939876 11.090006 4.828558 45 1 0 -0.258182 10.114525 6.141990 46 1 0 -0.481612 6.497545 3.633675 47 1 0 -2.257025 6.511270 3.636147 48 1 0 -1.367284 7.422574 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793735 0.000000 5 N 5.442846 3.895249 5.611643 2.846696 0.000000 6 N 5.923757 5.196459 6.217133 3.090224 1.350354 7 N 7.629522 5.347568 5.672911 4.499321 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377570 9 N 9.350106 12.702323 13.158462 9.022381 10.172395 10 C 7.206468 5.860757 6.200113 4.067718 2.082461 11 C 6.598676 4.038832 5.264144 3.809646 1.346250 12 C 4.088241 3.016998 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882003 1.403149 2.499762 14 C 2.848107 3.008113 5.879324 2.439262 3.847802 15 C 3.716196 3.810429 5.599014 2.960091 5.057618 16 C 1.738015 4.231371 7.163480 2.935199 4.263672 17 C 1.715054 6.341181 9.529456 4.983077 5.920578 18 C 2.543572 6.356378 8.781546 4.079587 5.339299 19 C 8.190032 11.585161 12.257483 7.987349 9.171814 20 C 3.983391 7.641379 9.480792 4.757583 6.050832 21 C 4.700281 8.732050 10.837189 6.080026 7.044090 22 C 6.074745 9.958454 11.634601 6.967568 7.955084 23 C 6.765589 10.226713 11.217382 6.773258 8.003438 24 C 6.297203 9.318024 9.912783 5.616400 7.143521 25 C 4.981808 7.997855 8.974260 4.478134 6.119567 26 C 5.266008 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648239 3.667492 28 C 7.594474 4.079165 1.343870 4.033970 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927194 2.343956 3.609552 4.798193 4.724124 31 C 5.606863 1.355062 4.068234 3.686640 3.691417 32 H 7.989823 6.935887 6.850164 4.793046 3.124562 33 H 6.787558 3.435587 5.061897 4.297447 2.136527 34 H 4.110213 4.783091 5.739211 0.977188 3.230075 35 H 2.843674 2.290846 6.229624 3.356775 4.117445 36 H 2.449403 7.251534 10.609173 6.046982 6.844217 37 H 4.424573 8.741824 11.366363 6.581580 7.293190 38 H 6.771749 10.820532 12.683024 7.988675 8.802942 39 H 7.122530 9.758339 9.752001 5.804456 7.472301 40 H 4.925499 7.378257 7.964817 3.630069 5.623263 41 H 6.562142 4.514155 2.590321 2.248486 3.778747 42 H 8.874430 4.505248 2.596166 5.991643 6.132073 43 H 7.368070 2.555185 4.509546 5.767774 5.454545 44 H 4.155989 2.315408 6.150325 3.361141 2.073026 45 H 3.492622 3.842524 6.773211 2.725881 2.042647 46 H 4.210571 4.652652 5.473499 2.625125 5.183272 47 H 3.465308 4.391189 6.574231 3.943024 5.961785 48 H 4.611167 3.470750 4.882389 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437861 6.432217 0.000000 9 N 9.180683 11.266005 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951096 0.000000 11 C 2.203915 1.321597 5.668708 11.343275 2.086470 12 C 2.432576 3.602784 3.376639 10.052649 3.471741 13 C 3.301281 4.418382 2.972955 10.017338 4.295528 14 C 4.609171 5.901769 2.478349 10.053093 5.730164 15 C 5.742095 6.940692 3.172762 10.364941 6.788752 16 C 4.705869 6.430172 1.304637 8.894602 5.979294 17 C 6.019011 8.034518 2.306626 7.760896 7.335298 18 C 5.233568 7.363959 1.378587 6.863107 6.539272 19 C 8.245625 10.389562 6.487468 1.163013 9.101152 20 C 5.623011 7.863528 2.462835 5.393642 6.844610 21 C 6.532182 8.787265 3.732538 4.832382 7.708862 22 C 7.258691 9.510340 4.877772 3.510083 8.326671 23 C 7.189266 9.399152 5.090238 2.592327 8.164229 24 C 6.370172 8.537816 4.251958 3.511639 7.347951 25 C 5.536016 7.732290 2.870937 4.834363 6.648152 26 C 4.037251 4.386129 4.430074 11.353616 4.670798 27 C 4.414882 4.498179 5.186817 11.521171 4.799498 28 C 5.503854 5.081552 6.536376 12.835300 5.652958 29 C 6.196279 5.542017 7.211426 13.926228 6.328013 30 C 5.934070 5.447005 6.692511 13.798057 6.230417 31 C 4.923369 4.889161 5.367317 12.578114 5.451625 32 H 2.100731 2.150797 6.350325 9.650678 1.081825 33 H 3.232730 2.148603 6.165632 12.289092 3.146427 34 H 3.241765 5.025677 1.920199 8.168916 4.381445 35 H 5.086013 6.137247 3.322344 10.949204 6.145972 36 H 6.887757 8.923055 3.350449 7.716745 8.187719 37 H 6.896470 9.106720 4.073179 5.635865 8.097479 38 H 8.087400 10.319541 5.836200 3.491699 9.123145 39 H 6.634112 8.687580 4.891993 3.494971 7.491796 40 H 5.129379 7.219089 2.524411 5.648661 6.218986 41 H 4.202759 4.560319 4.929561 10.713059 4.599592 42 H 7.145099 6.270093 8.284601 14.927875 7.155431 43 H 6.730298 6.118316 7.453595 14.711010 6.999416 44 H 3.259956 3.959146 4.090246 10.984723 4.117629 45 H 2.517237 4.185974 2.765746 9.229133 3.746816 46 H 5.642992 6.971455 2.991174 9.638868 6.673582 47 H 6.639225 7.929339 3.469875 10.543117 7.748052 48 H 6.090166 6.953726 4.180072 11.327871 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387398 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897254 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212309 4.789183 4.818857 3.915598 4.673362 18 C 6.673987 4.387659 4.272269 3.671221 4.347379 19 C 10.380646 8.974892 8.933164 8.921607 9.263519 20 C 7.389527 5.369209 5.285662 4.934194 5.478727 21 C 8.377034 6.411813 6.530861 6.146938 6.769664 22 C 9.257467 7.492600 7.598029 7.345312 7.885371 23 C 9.261815 7.685194 7.633259 7.544547 7.934295 24 C 8.377616 6.841154 6.601969 6.599743 6.872356 25 C 7.400273 5.642008 5.346227 5.237602 5.562118 26 C 3.316563 2.517995 1.524988 2.537874 2.998597 27 C 3.738418 3.586334 2.534189 3.623004 3.665290 28 C 4.405985 4.728158 3.809514 4.770664 4.657433 29 C 4.714831 5.088308 4.354032 5.125970 5.096027 30 C 4.381422 4.399278 3.851601 4.424445 4.636972 31 C 3.686110 3.113828 2.564739 3.127635 3.616818 32 H 3.131193 4.458311 5.221129 6.633467 7.639457 33 H 1.081077 2.860789 3.591894 4.875289 5.920099 34 H 4.387218 2.659587 1.923777 2.478442 3.075063 35 H 4.914170 2.738531 2.169111 1.093521 2.154688 36 H 8.130621 5.747293 5.878157 4.951790 5.672472 37 H 8.617680 6.563655 6.822155 6.313203 7.047744 38 H 10.093556 8.353483 8.559683 8.276409 8.864258 39 H 8.628670 7.298805 6.943588 7.075684 7.214169 40 H 6.852809 5.155126 4.629936 4.613451 4.790144 41 H 4.023686 3.825699 2.725091 3.862943 3.818325 42 H 5.547750 6.136480 5.437900 6.176761 6.059785 43 H 5.028739 5.080242 4.700943 5.099465 5.349544 44 H 2.723951 1.091256 2.189300 2.815842 4.227072 45 H 3.301492 1.091359 2.177626 2.730559 4.176700 46 H 6.078971 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712089 3.515158 2.172001 1.093063 48 H 5.880953 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544863 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297914 6.766871 27 C 4.873189 7.238629 6.555014 10.530683 7.372201 28 C 6.128028 8.531622 7.907972 11.865735 8.752135 29 C 6.579246 8.992234 8.555867 12.916998 9.551129 30 C 5.874660 8.222255 7.968544 12.737738 9.099772 31 C 4.533179 6.860411 6.616169 11.497045 7.771502 32 H 6.762820 7.931665 7.047679 8.894245 7.142140 33 H 5.733410 7.629110 7.224374 11.296848 8.087426 34 H 2.433857 4.184537 3.169449 7.105947 3.781330 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034316 2.687010 4.593496 2.152080 41 H 4.889794 7.134982 6.275428 9.765555 6.905899 42 H 7.643512 10.058955 9.632282 13.934535 10.621396 43 H 6.520284 8.783567 8.671076 13.632540 9.877079 44 H 3.385061 5.144563 5.013268 9.890836 6.134801 45 H 2.553284 3.924045 3.538628 8.137541 4.485991 46 H 2.767200 4.798652 4.189572 8.574602 5.085539 47 H 2.690895 4.482730 4.394985 9.433024 5.580775 48 H 3.436289 5.707284 5.403941 10.242491 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039561 9.081598 9.037360 7.929036 6.717921 27 C 8.704111 9.612664 9.368722 8.147021 7.061721 28 C 10.087420 10.996184 10.727830 9.484149 8.423177 29 C 10.850228 11.858672 11.716586 10.527368 9.385013 30 C 10.333484 11.441871 11.462632 10.367933 9.136650 31 C 8.979491 10.111665 10.193813 9.151514 7.888629 32 H 7.913711 8.364055 8.099010 7.338884 6.830134 33 H 9.102868 10.067574 10.128235 9.226201 8.169198 34 H 5.111066 6.005543 5.852684 4.735868 3.543506 35 H 6.804321 8.074474 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674139 7.400712 6.416706 42 H 11.927478 12.924904 12.753907 11.544065 10.423578 43 H 11.064544 12.225134 12.328827 11.279846 10.015881 44 H 7.099230 8.258182 8.572058 7.795135 6.558496 45 H 5.426097 6.528201 6.829018 6.110360 4.919284 46 H 6.442522 7.429534 7.308336 6.150650 4.920404 47 H 6.778747 7.934587 8.089217 7.123596 5.811790 48 H 7.832750 8.935562 8.935737 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641968 5.633950 6.461281 7.226134 7.233149 33 H 3.159574 3.675725 4.089450 4.089965 3.621208 34 H 3.196342 3.611273 4.996481 5.879397 5.636408 35 H 2.764715 4.042673 5.000780 5.057818 4.104752 36 H 7.302340 8.314801 9.602633 10.032606 9.217938 37 H 8.342176 9.147964 10.518380 11.167562 10.526381 38 H 10.059769 10.636398 12.022191 12.855327 12.392430 39 H 8.152415 8.185662 9.468494 10.604079 10.586472 40 H 5.899039 6.126379 7.465021 8.475714 8.319286 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990156 4.929834 4.987093 4.052831 45 H 3.462660 4.491469 5.717442 6.140855 5.435489 46 H 3.324068 3.654136 4.734219 5.439199 5.222371 47 H 4.008190 4.727354 5.639130 5.959724 5.405591 48 H 2.666692 3.192151 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490857 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012592 4.964661 0.000000 35 H 2.833298 7.123865 4.786842 3.481434 0.000000 36 H 7.858161 8.734139 8.552666 5.226872 5.206687 37 H 9.148973 8.367990 9.279030 5.639149 6.817557 38 H 11.046147 9.117414 10.907629 7.028888 8.943162 39 H 9.447334 7.395278 9.501451 5.023915 8.084839 40 H 7.130746 6.469616 7.582259 2.759456 5.630027 41 H 3.369485 5.291254 4.230541 3.170952 4.522796 42 H 3.390732 8.010125 4.857149 6.933381 6.064864 43 H 2.136296 8.022628 4.128640 6.557717 4.576868 44 H 2.807663 5.154800 2.684981 3.642345 2.563058 45 H 4.106990 4.595869 3.790689 2.555957 3.020459 46 H 4.248093 7.417253 6.255340 2.653776 3.062839 47 H 4.428318 8.595657 6.840213 3.884642 2.513980 48 H 3.064999 7.890091 5.743615 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313144 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305412 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809935 10.094663 7.337683 5.436643 42 H 11.095403 12.250692 13.926891 11.579331 9.494001 43 H 9.730047 11.174306 13.144506 11.550559 9.240093 44 H 6.035822 7.110392 9.065758 8.310222 6.115990 45 H 4.829710 5.526719 7.346540 6.682417 4.607628 46 H 5.809677 6.878672 8.454963 6.376966 4.040922 47 H 5.372873 6.965428 8.864079 7.541857 5.154621 48 H 6.703386 8.112802 9.925000 8.087715 5.702601 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987251 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494976 6.393853 6.057147 4.767436 4.407279 47 H 4.896815 6.873350 5.984933 4.911370 4.822663 48 H 3.556672 5.131637 4.543203 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498423571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000009 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3467. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3467. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2419 2239. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 0.000000095 -0.000000163 2 9 0.000000322 0.000000628 0.000000419 3 9 0.000000146 0.000000806 0.000000118 4 8 -0.000000011 0.000000043 0.000000033 5 7 0.000000272 0.000000046 0.000000469 6 7 0.000000218 -0.000000203 0.000000422 7 7 0.000000322 0.000000010 0.000000728 8 7 -0.000000231 0.000000010 -0.000000335 9 7 -0.000000454 -0.000001465 -0.000000766 10 6 0.000000326 -0.000000379 0.000000658 11 6 0.000000263 0.000000046 0.000000699 12 6 0.000000184 0.000000020 0.000000315 13 6 0.000000099 0.000000338 0.000000037 14 6 0.000000040 0.000000358 0.000000010 15 6 -0.000000110 0.000000490 -0.000000272 16 6 -0.000000038 0.000000070 -0.000000202 17 6 -0.000000182 -0.000000211 -0.000000245 18 6 -0.000000137 -0.000000419 -0.000000114 19 6 -0.000000407 -0.000001243 -0.000000686 20 6 -0.000000166 -0.000000555 -0.000000344 21 6 -0.000000224 -0.000000789 -0.000000397 22 6 -0.000000176 -0.000001041 -0.000000538 23 6 -0.000000333 -0.000001034 -0.000000549 24 6 -0.000000369 -0.000000803 -0.000000502 25 6 -0.000000197 -0.000000599 -0.000000425 26 6 0.000000102 0.000000536 0.000000076 27 6 0.000000025 0.000000579 0.000000187 28 6 0.000000164 0.000000698 0.000000343 29 6 0.000000248 0.000001003 0.000000245 30 6 0.000000181 0.000000951 0.000000446 31 6 0.000000179 0.000000635 0.000000493 32 1 0.000000312 -0.000000420 0.000000631 33 1 0.000000400 0.000000310 0.000000737 34 1 -0.000000070 0.000000008 -0.000000031 35 1 0.000000069 0.000000493 0.000000037 36 1 -0.000000139 -0.000000368 -0.000000239 37 1 -0.000000201 -0.000000747 -0.000000322 38 1 -0.000000286 -0.000001178 -0.000000499 39 1 -0.000000364 -0.000000825 -0.000000609 40 1 -0.000000260 -0.000000414 -0.000000461 41 1 0.000000000 0.000000448 -0.000000001 42 1 0.000000256 0.000001149 0.000000374 43 1 0.000000276 0.000001094 0.000000500 44 1 0.000000224 0.000000235 0.000000395 45 1 0.000000129 -0.000000056 0.000000277 46 1 -0.000000187 0.000000414 -0.000000379 47 1 -0.000000170 0.000000548 -0.000000381 48 1 -0.000000072 0.000000691 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001465 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000050 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= 4.55D-12 DEPred=-9.07D-12 R=-5.01D-01 Trust test=-5.01D-01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00221 0.00259 0.00302 0.00400 0.00451 Eigenvalues --- 0.00807 0.00948 0.01316 0.01452 0.01626 Eigenvalues --- 0.01795 0.01902 0.02044 0.02067 0.02073 Eigenvalues --- 0.02129 0.02142 0.02157 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02212 0.02227 0.02231 Eigenvalues --- 0.02237 0.02256 0.02268 0.02298 0.02421 Eigenvalues --- 0.02444 0.02490 0.03098 0.04574 0.04698 Eigenvalues --- 0.04864 0.05158 0.05484 0.05557 0.05585 Eigenvalues --- 0.05819 0.06011 0.06195 0.06683 0.07130 Eigenvalues --- 0.07414 0.08449 0.08686 0.09793 0.12508 Eigenvalues --- 0.14980 0.15402 0.15813 0.15930 0.15941 Eigenvalues --- 0.15996 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16022 0.16135 0.16152 0.16859 0.18570 Eigenvalues --- 0.19155 0.19290 0.20603 0.21813 0.22041 Eigenvalues --- 0.22421 0.22752 0.22946 0.23364 0.23709 Eigenvalues --- 0.24019 0.24543 0.24721 0.24772 0.24992 Eigenvalues --- 0.25034 0.25182 0.25812 0.25865 0.26968 Eigenvalues --- 0.27171 0.28181 0.29303 0.29412 0.30951 Eigenvalues --- 0.32379 0.33651 0.34448 0.34465 0.34534 Eigenvalues --- 0.34667 0.34708 0.34768 0.34840 0.35339 Eigenvalues --- 0.35413 0.35446 0.35454 0.35495 0.35510 Eigenvalues --- 0.35701 0.35920 0.35976 0.36413 0.36783 Eigenvalues --- 0.39270 0.40450 0.40808 0.41749 0.42314 Eigenvalues --- 0.43125 0.43855 0.45365 0.45661 0.46499 Eigenvalues --- 0.46721 0.46839 0.46902 0.47534 0.47550 Eigenvalues --- 0.47972 0.48313 0.49541 0.51294 0.51915 Eigenvalues --- 0.52380 0.53767 0.54224 0.56200 0.59190 Eigenvalues --- 0.62998 0.67806 1.25950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.35146614D-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= 2.21225103D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 -0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26631 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00306 D11 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0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.637227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964713 7.977474 6.695198 2 9 0 -2.003130 10.812763 2.790483 3 9 0 2.382344 9.359627 -0.049468 4 8 0 1.084530 8.430857 4.470819 5 7 0 1.112606 11.208239 5.094553 6 7 0 2.114116 10.936108 5.958484 7 7 0 2.699020 12.629237 4.575616 8 7 0 -0.487526 7.380555 6.491535 9 7 0 3.764017 4.202883 11.977351 10 6 0 3.038398 11.812945 5.606702 11 6 0 1.479344 12.215174 4.279706 12 6 0 -0.110893 10.438687 5.110345 13 6 0 -0.054230 9.196519 4.177879 14 6 0 -1.351263 8.341290 4.376550 15 6 0 -1.364420 7.115297 3.453922 16 6 0 -1.472841 7.893718 5.807505 17 6 0 -2.182963 7.278236 8.052159 18 6 0 -0.862866 7.032152 7.771471 19 6 0 2.980631 4.685564 11.266066 20 6 0 0.124827 6.437175 8.682566 21 6 0 -0.109498 6.367929 10.064139 22 6 0 0.820647 5.792481 10.914130 23 6 0 2.016761 5.277901 10.392549 24 6 0 2.266442 5.349219 9.015124 25 6 0 1.326669 5.924047 8.173669 26 6 0 0.066395 9.648061 2.726278 27 6 0 1.183175 9.291835 1.968386 28 6 0 1.294982 9.718867 0.653794 29 6 0 0.327567 10.500707 0.041345 30 6 0 -0.791198 10.863456 0.784796 31 6 0 -0.900687 10.436252 2.098348 32 1 0 3.989762 11.868494 6.118724 33 1 0 0.834726 12.611526 3.507632 34 1 0 0.911040 7.992845 5.326940 35 1 0 -2.211543 8.973719 4.140456 36 1 0 -2.733147 7.070314 8.958607 37 1 0 -1.019356 6.782864 10.485364 38 1 0 0.631916 5.746220 11.981253 39 1 0 3.191818 4.951945 8.611891 40 1 0 1.515521 5.972906 7.107170 41 1 0 1.958842 8.682253 2.414588 42 1 0 0.449152 10.815770 -0.988878 43 1 0 -1.580379 11.473004 0.358542 44 1 0 -0.939881 11.090002 4.828553 45 1 0 -0.258187 10.114524 6.141988 46 1 0 -0.481601 6.497541 3.633677 47 1 0 -2.257013 6.511262 3.636144 48 1 0 -1.367271 7.422566 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920397 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642175 4.246252 4.793739 0.000000 5 N 5.442834 3.895247 5.611644 2.846697 0.000000 6 N 5.923746 5.196456 6.217131 3.090222 1.350354 7 N 7.629508 5.347568 5.672921 4.499328 2.192085 8 N 2.556217 5.270189 7.411990 2.767270 4.377573 9 N 9.350105 12.702324 13.158472 9.022384 10.172409 10 C 7.206456 5.860756 6.200116 4.067720 2.082461 11 C 6.598663 4.038833 5.264153 3.809653 1.346250 12 C 4.088230 3.016995 5.831318 2.422687 1.445479 13 C 4.036568 2.887096 4.882004 1.403149 2.499763 14 C 2.848107 3.008108 5.879325 2.439262 3.847801 15 C 3.716202 3.810427 5.599018 2.960091 5.057618 16 C 1.738015 4.231365 7.163482 2.935199 4.263670 17 C 1.715054 6.341172 9.529458 4.983075 5.920569 18 C 2.543572 6.356372 8.781549 4.079586 5.339296 19 C 8.190032 11.585161 12.257492 7.987352 9.171826 20 C 3.983391 7.641375 9.480797 4.757584 6.050834 21 C 4.700282 8.732037 10.837185 6.080017 7.044071 22 C 6.074745 9.958443 11.634600 6.967562 7.955071 23 C 6.765588 10.226712 11.217391 6.773261 8.003448 24 C 6.297202 9.318031 9.912801 5.616414 7.143552 25 C 4.981807 7.997862 8.974276 4.478149 6.119597 26 C 5.266005 2.375623 3.626511 2.358306 3.022819 27 C 6.424584 3.625135 2.348262 2.648242 3.667493 28 C 7.594472 4.079165 1.343870 4.033973 4.687411 29 C 7.840892 3.617636 2.352110 4.947476 5.162538 30 C 6.927187 2.343956 3.609552 4.798194 4.724124 31 C 5.606856 1.355062 4.068234 3.686641 3.691417 32 H 7.989811 6.935886 6.850167 4.793048 3.124563 33 H 6.787544 3.435589 5.061909 4.297455 2.136527 34 H 4.110210 4.783089 5.739215 0.977188 3.230076 35 H 2.843673 2.290840 6.229622 3.356775 4.117444 36 H 2.449404 7.251524 10.609176 6.046980 6.844206 37 H 4.424575 8.741801 11.366351 6.581562 7.293151 38 H 6.771750 10.820516 12.683018 7.988663 8.802917 39 H 7.122528 9.758354 9.752028 5.804478 7.472350 40 H 4.925496 7.378272 7.964843 3.630099 5.623316 41 H 6.562144 4.514155 2.590321 2.248490 3.778748 42 H 8.874426 4.505248 2.596166 5.991645 6.132074 43 H 7.368061 2.555185 4.509547 5.767775 5.454545 44 H 4.155977 2.315403 6.150322 3.361140 2.073026 45 H 3.492608 3.842518 6.773212 2.725882 2.042647 46 H 4.210577 4.652652 5.473507 2.625125 5.183274 47 H 3.465318 4.391186 6.574234 3.943024 5.961785 48 H 4.611173 3.470751 4.882390 3.360703 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432222 0.000000 9 N 9.180699 11.266025 7.633308 0.000000 10 C 1.321701 1.358179 5.732464 9.951117 0.000000 11 C 2.203915 1.321597 5.668712 11.343291 2.086470 12 C 2.432577 3.602784 3.376642 10.052658 3.471741 13 C 3.301279 4.418385 2.972956 10.017343 4.295529 14 C 4.609169 5.901771 2.478349 10.053093 5.730165 15 C 5.742094 6.940697 3.172759 10.364934 6.788753 16 C 4.705867 6.430171 1.304637 8.894602 5.979292 17 C 6.019002 8.034507 2.306626 7.760895 7.335288 18 C 5.233565 7.363957 1.378587 6.863106 6.539271 19 C 8.245639 10.389579 6.487468 1.163013 9.101170 20 C 5.623014 7.863531 2.462836 5.393642 6.844613 21 C 6.532160 8.787243 3.732536 4.832382 7.708839 22 C 7.258676 9.510324 4.877771 3.510083 8.326655 23 C 7.189277 9.399166 5.090238 2.592327 8.164243 24 C 6.370209 8.537857 4.251960 3.511639 7.347993 25 C 5.536052 7.732328 2.870940 4.834363 6.648192 26 C 4.037249 4.386134 4.430075 11.353621 4.670800 27 C 4.414880 4.498187 5.186820 11.521178 4.799500 28 C 5.503852 5.081561 6.536379 12.835308 5.652961 29 C 6.196279 5.542025 7.211427 13.926235 6.328016 30 C 5.934069 5.447010 6.692510 13.798062 6.230419 31 C 4.923367 4.889165 5.367315 12.578118 5.451626 32 H 2.100731 2.150797 6.350330 9.650702 1.081825 33 H 3.232730 2.148603 6.165637 12.289107 3.146427 34 H 3.241764 5.025682 1.920200 8.168920 4.381447 35 H 5.086012 6.137247 3.322345 10.949205 6.145971 36 H 6.887746 8.923041 3.350449 7.716742 8.187707 37 H 6.896427 9.106673 4.073174 5.635866 8.097432 38 H 8.087372 10.319510 5.836198 3.491699 9.123113 39 H 6.634170 8.687645 4.891997 3.494971 7.491863 40 H 5.129441 7.219153 2.524417 5.648661 6.219052 41 H 4.202757 4.560328 4.929567 10.713068 4.599594 42 H 7.145098 6.270101 8.284603 14.927883 7.155434 43 H 6.730297 6.118320 7.453594 14.711014 6.999418 44 H 3.259957 3.959143 4.090248 10.984733 4.117629 45 H 2.517240 4.185973 2.765749 9.229143 3.746817 46 H 5.642990 6.971462 2.991170 9.638859 6.673585 47 H 6.639224 7.929343 3.469872 10.543109 7.748053 48 H 6.090164 6.953732 4.180069 11.327864 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387402 1.554248 0.000000 14 C 4.798822 2.544808 1.566263 0.000000 15 C 5.897259 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969478 2.522979 1.504238 2.481340 17 C 7.212298 4.789175 4.818854 3.915599 4.673366 18 C 6.673985 4.387657 4.272268 3.671221 4.347378 19 C 10.380660 8.974901 8.933168 8.921607 9.263513 20 C 7.389530 5.369210 5.285663 4.934194 5.478725 21 C 8.377014 6.411798 6.530852 6.146935 6.769665 22 C 9.257453 7.492591 7.598023 7.345310 7.885371 23 C 9.261826 7.685200 7.633262 7.544547 7.934290 24 C 8.377651 6.841176 6.601982 6.599746 6.872347 25 C 7.400306 5.642031 5.346241 5.237604 5.562108 26 C 3.316569 2.517995 1.524987 2.537873 2.998598 27 C 3.738426 3.586334 2.534190 3.623005 3.665293 28 C 4.405993 4.728157 3.809514 4.770664 4.657436 29 C 4.714838 5.088306 4.354032 5.125969 5.096028 30 C 4.381427 4.399276 3.851600 4.424443 4.636973 31 C 3.686114 3.113826 2.564738 3.127633 3.616818 32 H 3.131193 4.458312 5.221130 6.633467 7.639458 33 H 1.081077 2.860789 3.591900 4.875292 5.920106 34 H 4.387223 2.659587 1.923777 2.478441 3.075062 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130607 5.747284 5.878154 4.951791 5.672477 37 H 8.617637 6.563625 6.822137 6.313197 7.047748 38 H 10.093528 8.353465 8.559672 8.276406 8.864260 39 H 8.628724 7.298840 6.943608 7.075688 7.214156 40 H 6.852865 5.155165 4.629961 4.613456 4.790130 41 H 4.023694 3.825699 2.725092 3.862946 3.818329 42 H 5.547757 6.136479 5.437899 6.176760 6.059787 43 H 5.028742 5.080240 4.700942 5.099462 5.349544 44 H 2.723948 1.091256 2.189299 2.815841 4.227070 45 H 3.301490 1.091359 2.177626 2.730557 4.176699 46 H 6.078979 4.224998 2.786267 2.169697 1.092385 47 H 6.849026 4.712088 3.515158 2.172001 1.093063 48 H 5.880959 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230630 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406815 3.774561 2.452480 2.424804 23 C 6.327910 5.207345 4.270796 1.429315 2.801317 24 C 5.544865 4.944249 3.764505 2.453007 2.425027 25 C 4.161201 3.763789 2.486709 3.719187 1.402391 26 C 3.865349 6.248255 5.758513 10.297918 6.766872 27 C 4.873190 7.238630 6.555017 10.530690 7.372204 28 C 6.128029 8.531622 7.907974 11.865743 8.752138 29 C 6.579245 8.992232 8.555867 12.917005 9.551131 30 C 5.874657 8.222250 7.968542 12.737742 9.099771 31 C 4.533176 6.860406 6.616166 11.497047 7.771500 32 H 6.762819 7.931656 7.047678 8.894266 7.142145 33 H 5.733409 7.629099 7.224372 11.296862 8.087428 34 H 2.433856 4.184536 3.169448 7.105951 3.781331 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607470 2.940251 37 H 4.829287 2.742236 2.729807 4.583455 2.163039 38 H 6.867089 5.070344 4.648683 2.674500 3.408210 39 H 6.186894 5.883298 4.634008 2.675855 3.408421 40 H 3.782718 4.034312 2.687009 4.593497 2.152080 41 H 4.889797 7.134986 6.275433 9.765564 6.905905 42 H 7.643511 10.058953 9.632282 13.934542 10.621398 43 H 6.520279 8.783560 8.671072 13.632543 9.877078 44 H 3.385059 5.144555 5.013267 9.890845 6.134803 45 H 2.553280 3.924034 3.538625 8.137551 4.485993 46 H 2.767199 4.798656 4.189571 8.574594 5.085535 47 H 2.690896 4.482736 4.394986 9.433016 5.580773 48 H 3.436289 5.707288 5.403940 10.242485 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039553 9.081592 9.037363 7.929049 6.717934 27 C 8.704106 9.612661 9.368728 8.147036 7.061737 28 C 10.087415 10.996180 10.727837 9.484165 8.423192 29 C 10.850221 11.858667 11.716591 10.527382 9.385026 30 C 10.333475 11.441864 11.462635 10.367944 9.136661 31 C 8.979480 10.111657 10.193815 9.151524 7.888640 32 H 7.913688 8.364038 8.099026 7.338931 6.830177 33 H 9.102848 10.067561 10.128245 9.226233 8.169228 34 H 5.111058 6.005536 5.852686 4.735881 3.543521 35 H 6.804319 8.074472 8.403945 7.546637 6.171406 36 H 2.932418 4.252808 5.275468 5.287839 4.290939 37 H 1.085100 2.133146 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143165 1.084192 41 H 8.255287 9.049225 8.674147 7.400730 6.416724 42 H 11.927471 12.924900 12.753912 11.544079 10.423591 43 H 11.064533 12.225126 12.328828 11.279857 10.015890 44 H 7.099216 8.258174 8.572065 7.795156 6.558517 45 H 5.426081 6.528191 6.829025 6.110384 4.919309 46 H 6.442523 7.429532 7.308329 6.150638 4.920392 47 H 6.778753 7.934590 8.089211 7.123581 5.811775 48 H 7.832750 8.935561 8.935732 7.822552 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641969 5.633952 6.461284 7.226137 7.233151 33 H 3.159584 3.675737 4.089462 4.089977 3.621217 34 H 3.196343 3.611277 4.996484 5.879399 5.636408 35 H 2.764713 4.042672 5.000777 5.057815 4.104747 36 H 7.302338 8.314801 9.602633 10.032603 9.217933 37 H 8.342159 9.147950 10.518366 11.167546 10.526363 38 H 10.059758 10.636389 12.022183 12.855317 12.392417 39 H 8.152436 8.185686 9.468518 10.604101 10.586492 40 H 5.899063 6.126406 7.465046 8.475736 8.319306 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987089 4.052826 45 H 3.462660 4.491469 5.717442 6.140854 5.435486 46 H 3.324071 3.654142 4.734225 5.439205 5.222374 47 H 4.008190 4.727356 5.639132 5.959724 5.405590 48 H 2.666692 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012594 4.964666 0.000000 35 H 2.833294 7.123865 4.786842 3.481434 0.000000 36 H 7.858155 8.734126 8.552653 5.226870 5.206688 37 H 9.148954 8.367941 9.278990 5.639133 6.817551 38 H 11.046134 9.117380 10.907603 7.028877 8.943159 39 H 9.447352 7.395353 9.501501 5.023935 8.084844 40 H 7.130765 6.469687 7.582310 2.759487 5.630033 41 H 3.369485 5.291256 4.230552 3.170957 4.522797 42 H 3.390732 8.010128 4.857160 6.933383 6.064860 43 H 2.136296 8.022629 4.128647 6.557717 4.576862 44 H 2.807658 5.154800 2.684976 3.642345 2.563056 45 H 4.106987 4.595870 3.790687 2.555957 3.020457 46 H 4.248095 7.417255 6.255350 2.653775 3.062839 47 H 4.428316 8.595658 6.840218 3.884642 2.513980 48 H 3.065000 7.890092 5.743624 3.748582 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313156 0.000000 38 H 4.713094 2.457440 0.000000 39 H 6.301817 4.959450 4.305411 0.000000 40 H 4.762699 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809924 10.094657 7.337710 5.436673 42 H 11.095401 12.250676 13.926882 11.579354 9.494023 43 H 9.730039 11.174286 13.144493 11.550578 9.240111 44 H 6.035813 7.110363 9.065741 8.310254 6.116025 45 H 4.829698 5.526685 7.346521 6.682453 4.607669 46 H 5.809682 6.878677 8.454964 6.376950 4.040902 47 H 5.372881 6.965441 8.864087 7.541836 5.154596 48 H 6.703391 8.112804 9.925000 8.087704 5.702589 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987246 4.531878 0.000000 45 H 4.567289 7.200092 6.086206 1.772392 0.000000 46 H 3.494983 6.393858 6.057149 4.767436 4.407278 47 H 4.896819 6.873351 5.984930 4.911368 4.822661 48 H 3.556674 5.131639 4.543204 4.416432 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496355229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000011 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1331 708. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000120 0.000000038 -0.000000008 2 9 0.000000138 0.000000737 0.000000356 3 9 0.000000084 0.000000798 0.000000199 4 8 0.000000039 0.000000158 -0.000000159 5 7 0.000000175 -0.000000047 0.000000542 6 7 0.000000217 -0.000000254 0.000000517 7 7 0.000000423 -0.000000076 0.000000784 8 7 0.000000024 -0.000000194 -0.000000149 9 7 -0.000000416 -0.000001468 -0.000000733 10 6 0.000000248 -0.000000226 0.000000500 11 6 0.000000407 0.000000130 0.000000630 12 6 0.000000232 0.000000160 0.000000321 13 6 0.000000059 0.000000257 0.000000212 14 6 -0.000000038 0.000000230 -0.000000100 15 6 -0.000000129 0.000000553 -0.000000235 16 6 -0.000000095 0.000000096 -0.000000025 17 6 -0.000000099 -0.000000222 -0.000000304 18 6 -0.000000184 -0.000000233 -0.000000332 19 6 -0.000000410 -0.000001261 -0.000000702 20 6 -0.000000245 -0.000000535 -0.000000453 21 6 -0.000000237 -0.000000782 -0.000000366 22 6 -0.000000318 -0.000001018 -0.000000470 23 6 -0.000000282 -0.000001050 -0.000000522 24 6 -0.000000283 -0.000000797 -0.000000555 25 6 -0.000000273 -0.000000547 -0.000000491 26 6 0.000000157 0.000000480 0.000000308 27 6 0.000000186 0.000000496 0.000000095 28 6 0.000000068 0.000000865 0.000000082 29 6 0.000000214 0.000000929 0.000000460 30 6 0.000000304 0.000000907 0.000000404 31 6 0.000000142 0.000000812 0.000000121 32 1 0.000000273 -0.000000459 0.000000615 33 1 0.000000352 0.000000318 0.000000724 34 1 -0.000000057 -0.000000087 -0.000000040 35 1 0.000000043 0.000000464 0.000000083 36 1 -0.000000173 -0.000000343 -0.000000317 37 1 -0.000000188 -0.000000807 -0.000000317 38 1 -0.000000313 -0.000001199 -0.000000499 39 1 -0.000000325 -0.000000799 -0.000000630 40 1 -0.000000216 -0.000000388 -0.000000436 41 1 0.000000061 0.000000355 0.000000091 42 1 0.000000245 0.000001128 0.000000453 43 1 0.000000323 0.000001066 0.000000523 44 1 0.000000236 0.000000223 0.000000500 45 1 0.000000132 -0.000000064 0.000000294 46 1 -0.000000139 0.000000394 -0.000000353 47 1 -0.000000160 0.000000557 -0.000000381 48 1 -0.000000080 0.000000705 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001468 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000053 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= 1.18D-11 DEPred=-7.64D-12 R=-1.55D+00 Trust test=-1.55D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00245 0.00311 0.00393 0.00528 Eigenvalues --- 0.00803 0.00941 0.01312 0.01461 0.01626 Eigenvalues --- 0.01795 0.01902 0.02044 0.02067 0.02071 Eigenvalues --- 0.02129 0.02141 0.02156 0.02175 0.02185 Eigenvalues --- 0.02194 0.02202 0.02213 0.02228 0.02231 Eigenvalues --- 0.02238 0.02256 0.02268 0.02294 0.02420 Eigenvalues --- 0.02444 0.02489 0.03108 0.04579 0.04687 Eigenvalues --- 0.04876 0.05155 0.05485 0.05552 0.05584 Eigenvalues --- 0.05904 0.06009 0.06174 0.06681 0.07188 Eigenvalues --- 0.07313 0.08450 0.08621 0.09787 0.12512 Eigenvalues --- 0.15016 0.15419 0.15772 0.15921 0.15940 Eigenvalues --- 0.15995 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16021 0.16132 0.16158 0.16876 0.18552 Eigenvalues --- 0.19077 0.19304 0.20618 0.21823 0.22027 Eigenvalues --- 0.22262 0.22649 0.22952 0.23362 0.23705 Eigenvalues --- 0.23999 0.24596 0.24681 0.24767 0.24988 Eigenvalues --- 0.25037 0.25169 0.25805 0.25828 0.27053 Eigenvalues --- 0.27180 0.28305 0.29301 0.29427 0.30953 Eigenvalues --- 0.32366 0.33656 0.34449 0.34469 0.34533 Eigenvalues --- 0.34668 0.34708 0.34778 0.34854 0.35339 Eigenvalues --- 0.35413 0.35443 0.35454 0.35498 0.35511 Eigenvalues --- 0.35705 0.35925 0.35978 0.36414 0.36748 Eigenvalues --- 0.39249 0.40436 0.40813 0.41747 0.42314 Eigenvalues --- 0.43116 0.44039 0.45351 0.45543 0.46483 Eigenvalues --- 0.46746 0.46851 0.46907 0.47515 0.47547 Eigenvalues --- 0.47982 0.48359 0.49592 0.51275 0.51798 Eigenvalues --- 0.52375 0.53779 0.54236 0.56208 0.59192 Eigenvalues --- 0.63035 0.67764 1.25924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.95847923D-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= 2.17192025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.321027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977466 6.695198 2 9 0 -2.003128 10.812773 2.790483 3 9 0 2.382338 9.359614 -0.049468 4 8 0 1.084526 8.430855 4.470818 5 7 0 1.112612 11.208235 5.094552 6 7 0 2.114120 10.936103 5.958486 7 7 0 2.699037 12.629218 4.575607 8 7 0 -0.487529 7.380560 6.491537 9 7 0 3.764025 4.202901 11.977352 10 6 0 3.038408 11.812932 5.606699 11 6 0 1.479359 12.215161 4.279698 12 6 0 -0.110890 10.438689 5.110347 13 6 0 -0.054233 9.196520 4.177881 14 6 0 -1.351268 8.341295 4.376553 15 6 0 -1.364431 7.115304 3.453923 16 6 0 -1.472845 7.893721 5.807507 17 6 0 -2.182968 7.278227 8.052158 18 6 0 -0.862869 7.032151 7.771471 19 6 0 2.980637 4.685578 11.266066 20 6 0 0.124825 6.437176 8.682566 21 6 0 -0.109514 6.367898 10.064136 22 6 0 0.820633 5.792455 10.914126 23 6 0 2.016765 5.277910 10.392549 24 6 0 2.266459 5.349260 9.015128 25 6 0 1.326684 5.924082 8.173673 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968386 28 6 0 1.294978 9.718860 0.653794 29 6 0 0.327566 10.500705 0.041345 30 6 0 -0.791197 10.863460 0.784796 31 6 0 -0.900687 10.436257 2.098349 32 1 0 3.989772 11.868477 6.118721 33 1 0 0.834744 12.611512 3.507620 34 1 0 0.911036 7.992844 5.326939 35 1 0 -2.211547 8.973727 4.140462 36 1 0 -2.733153 7.070301 8.958604 37 1 0 -1.019386 6.782804 10.485358 38 1 0 0.631890 5.746169 11.981246 39 1 0 3.191849 4.952014 8.611899 40 1 0 1.515548 5.972966 7.107178 41 1 0 1.958834 8.682244 2.414588 42 1 0 0.449152 10.815766 -0.988878 43 1 0 -1.580375 11.473011 0.358543 44 1 0 -0.939876 11.090007 4.828557 45 1 0 -0.258183 10.114526 6.141990 46 1 0 -0.481612 6.497545 3.633675 47 1 0 -2.257025 6.511270 3.636147 48 1 0 -1.367284 7.422574 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793736 0.000000 5 N 5.442846 3.895248 5.611644 2.846695 0.000000 6 N 5.923756 5.196459 6.217136 3.090224 1.350354 7 N 7.629522 5.347569 5.672912 4.499320 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377570 9 N 9.350106 12.702323 13.158463 9.022381 10.172395 10 C 7.206467 5.860758 6.200115 4.067717 2.082461 11 C 6.598677 4.038833 5.264143 3.809645 1.346250 12 C 4.088241 3.016997 5.831319 2.422687 1.445479 13 C 4.036572 2.887098 4.882003 1.403149 2.499762 14 C 2.848107 3.008112 5.879324 2.439262 3.847801 15 C 3.716196 3.810428 5.599014 2.960091 5.057618 16 C 1.738015 4.231371 7.163480 2.935199 4.263672 17 C 1.715054 6.341181 9.529456 4.983077 5.920578 18 C 2.543572 6.356377 8.781546 4.079587 5.339298 19 C 8.190032 11.585161 12.257484 7.987349 9.171814 20 C 3.983391 7.641379 9.480793 4.757583 6.050832 21 C 4.700281 8.732050 10.837190 6.080027 7.044091 22 C 6.074745 9.958454 11.634602 6.967569 7.955085 23 C 6.765589 10.226713 11.217383 6.773259 8.003438 24 C 6.297204 9.318023 9.912784 5.616400 7.143520 25 C 4.981808 7.997854 8.974260 4.478134 6.119566 26 C 5.266008 2.375624 3.626511 2.358305 3.022819 27 C 6.424584 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033970 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162538 30 C 6.927194 2.343956 3.609552 4.798193 4.724125 31 C 5.606863 1.355062 4.068234 3.686640 3.691417 32 H 7.989821 6.935887 6.850168 4.793046 3.124562 33 H 6.787559 3.435588 5.061894 4.297445 2.136527 34 H 4.110212 4.783091 5.739211 0.977188 3.230075 35 H 2.843674 2.290845 6.229623 3.356775 4.117445 36 H 2.449403 7.251534 10.609174 6.046982 6.844217 37 H 4.424573 8.741824 11.366364 6.581581 7.293192 38 H 6.771749 10.820532 12.683026 7.988676 8.802944 39 H 7.122530 9.758338 9.752002 5.804455 7.472300 40 H 4.925499 7.378256 7.964816 3.630068 5.623261 41 H 6.562142 4.514155 2.590321 2.248487 3.778747 42 H 8.874429 4.505248 2.596166 5.991643 6.132074 43 H 7.368069 2.555185 4.509546 5.767774 5.454546 44 H 4.155990 2.315407 6.150325 3.361141 2.073026 45 H 3.492622 3.842522 6.773211 2.725881 2.042647 46 H 4.210571 4.652652 5.473499 2.625125 5.183272 47 H 3.465308 4.391189 6.574230 3.943025 5.961785 48 H 4.611167 3.470750 4.882388 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432216 0.000000 9 N 9.180682 11.266004 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951095 0.000000 11 C 2.203915 1.321597 5.668708 11.343274 2.086470 12 C 2.432576 3.602784 3.376640 10.052650 3.471741 13 C 3.301281 4.418381 2.972955 10.017339 4.295528 14 C 4.609171 5.901769 2.478349 10.053093 5.730164 15 C 5.742095 6.940691 3.172762 10.364940 6.788752 16 C 4.705868 6.430172 1.304637 8.894602 5.979293 17 C 6.019010 8.034518 2.306626 7.760896 7.335297 18 C 5.233567 7.363959 1.378587 6.863107 6.539271 19 C 8.245624 10.389561 6.487468 1.163013 9.101151 20 C 5.623010 7.863527 2.462835 5.393642 6.844609 21 C 6.532182 8.787265 3.732538 4.832382 7.708861 22 C 7.258691 9.510340 4.877773 3.510083 8.326671 23 C 7.189265 9.399151 5.090238 2.592327 8.164228 24 C 6.370171 8.537814 4.251958 3.511639 7.347948 25 C 5.536014 7.732288 2.870937 4.834363 6.648150 26 C 4.037252 4.386129 4.430074 11.353616 4.670799 27 C 4.414884 4.498179 5.186818 11.521172 4.799499 28 C 5.503856 5.081553 6.536376 12.835301 5.652960 29 C 6.196282 5.542019 7.211426 13.926228 6.328015 30 C 5.934072 5.447006 6.692510 13.798057 6.230419 31 C 4.923370 4.889162 5.367316 12.578114 5.451627 32 H 2.100731 2.150797 6.350324 9.650677 1.081825 33 H 3.232730 2.148603 6.165632 12.289091 3.146427 34 H 3.241765 5.025676 1.920199 8.168917 4.381444 35 H 5.086013 6.137247 3.322344 10.949204 6.145972 36 H 6.887756 8.923055 3.350449 7.716745 8.187718 37 H 6.896471 9.106722 4.073179 5.635865 8.097480 38 H 8.087401 10.319542 5.836200 3.491699 9.123145 39 H 6.634110 8.687577 4.891993 3.494971 7.491793 40 H 5.129377 7.219086 2.524411 5.648661 6.218982 41 H 4.202762 4.560319 4.929562 10.713060 4.599594 42 H 7.145101 6.270094 8.284602 14.927876 7.155434 43 H 6.730299 6.118317 7.453595 14.711010 6.999418 44 H 3.259956 3.959146 4.090246 10.984724 4.117629 45 H 2.517237 4.185974 2.765746 9.229134 3.746816 46 H 5.642992 6.971454 2.991174 9.638867 6.673582 47 H 6.639225 7.929339 3.469875 10.543117 7.748052 48 H 6.090167 6.953726 4.180072 11.327870 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387398 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897253 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212309 4.789183 4.818857 3.915598 4.673362 18 C 6.673987 4.387660 4.272269 3.671221 4.347379 19 C 10.380645 8.974893 8.933164 8.921607 9.263518 20 C 7.389527 5.369210 5.285663 4.934194 5.478727 21 C 8.377035 6.411814 6.530862 6.146938 6.769664 22 C 9.257468 7.492602 7.598030 7.345312 7.885371 23 C 9.261814 7.685194 7.633259 7.544547 7.934295 24 C 8.377615 6.841154 6.601969 6.599743 6.872357 25 C 7.400272 5.642008 5.346227 5.237602 5.562118 26 C 3.316563 2.517995 1.524987 2.537874 2.998597 27 C 3.738417 3.586335 2.534189 3.623004 3.665290 28 C 4.405984 4.728158 3.809514 4.770664 4.657433 29 C 4.714831 5.088307 4.354032 5.125970 5.096026 30 C 4.381422 4.399277 3.851600 4.424445 4.636972 31 C 3.686110 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591893 4.875289 5.920098 34 H 4.387217 2.659587 1.923777 2.478442 3.075063 35 H 4.914171 2.738531 2.169111 1.093521 2.154688 36 H 8.130621 5.747293 5.878157 4.951790 5.672472 37 H 8.617682 6.563657 6.822156 6.313203 7.047744 38 H 10.093557 8.353485 8.559684 8.276409 8.864258 39 H 8.628667 7.298805 6.943587 7.075684 7.214169 40 H 6.852806 5.155125 4.629935 4.613451 4.790145 41 H 4.023685 3.825699 2.725091 3.862943 3.818325 42 H 5.547750 6.136480 5.437899 6.176761 6.059784 43 H 5.028739 5.080241 4.700942 5.099464 5.349544 44 H 2.723952 1.091256 2.189300 2.815842 4.227072 45 H 3.301492 1.091359 2.177626 2.730559 4.176700 46 H 6.078971 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712089 3.515158 2.172001 1.093063 48 H 5.880953 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429314 2.801317 24 C 5.544864 4.944252 3.764506 2.453007 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297914 6.766871 27 C 4.873189 7.238629 6.555015 10.530684 7.372201 28 C 6.128028 8.531622 7.907973 11.865736 8.752136 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222254 7.968544 12.737739 9.099772 31 C 4.533179 6.860411 6.616169 11.497045 7.771502 32 H 6.762819 7.931664 7.047678 8.894243 7.142139 33 H 5.733411 7.629111 7.224374 11.296848 8.087426 34 H 2.433857 4.184537 3.169449 7.105948 3.781330 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742231 2.729808 4.583454 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675855 3.408422 40 H 3.782715 4.034317 2.687010 4.593496 2.152080 41 H 4.889794 7.134982 6.275429 9.765556 6.905900 42 H 7.643512 10.058955 9.632282 13.934536 10.621397 43 H 6.520283 8.783566 8.671076 13.632540 9.877079 44 H 3.385062 5.144564 5.013269 9.890837 6.134803 45 H 2.553284 3.924045 3.538629 8.137542 4.485992 46 H 2.767200 4.798652 4.189572 8.574602 5.085539 47 H 2.690895 4.482729 4.394985 9.433023 5.580775 48 H 3.436289 5.707284 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081598 9.037360 7.929036 6.717921 27 C 8.704112 9.612665 9.368722 8.147021 7.061721 28 C 10.087421 10.996185 10.727831 9.484149 8.423178 29 C 10.850229 11.858672 11.716587 10.527368 9.385013 30 C 10.333485 11.441871 11.462632 10.367933 9.136650 31 C 8.979491 10.111666 10.193813 9.151513 7.888629 32 H 7.913710 8.364054 8.099009 7.338881 6.830131 33 H 9.102869 10.067575 10.128235 9.226200 8.169196 34 H 5.111067 6.005543 5.852684 4.735868 3.543506 35 H 6.804321 8.074474 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255291 9.049228 8.674140 7.400712 6.416707 42 H 11.927479 12.924905 12.753907 11.544065 10.423578 43 H 11.064544 12.225134 12.328827 11.279846 10.015880 44 H 7.099232 8.258184 8.572059 7.795136 6.558496 45 H 5.426099 6.528203 6.829019 6.110360 4.919284 46 H 6.442522 7.429533 7.308336 6.150650 4.920404 47 H 6.778746 7.934586 8.089217 7.123596 5.811790 48 H 7.832750 8.935562 8.935737 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641970 5.633952 6.461285 7.226137 7.233151 33 H 3.159572 3.675723 4.089447 4.089964 3.621207 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764715 4.042673 5.000779 5.057818 4.104751 36 H 7.302340 8.314801 9.602633 10.032606 9.217938 37 H 8.342177 9.147965 10.518381 11.167563 10.526382 38 H 10.059769 10.636399 12.022193 12.855328 12.392430 39 H 8.152415 8.185662 9.468494 10.604079 10.586472 40 H 5.899039 6.126379 7.465021 8.475713 8.319286 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324068 3.654136 4.734219 5.439200 5.222371 47 H 4.008190 4.727353 5.639129 5.959723 5.405590 48 H 2.666691 3.192151 3.927896 4.235059 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490859 0.000000 33 H 3.119215 4.162229 0.000000 34 H 4.435809 5.012591 4.964659 0.000000 35 H 2.833298 7.123865 4.786842 3.481434 0.000000 36 H 7.858161 8.734137 8.552668 5.226872 5.206687 37 H 9.148974 8.367989 9.279033 5.639150 6.817557 38 H 11.046147 9.117413 10.907631 7.028888 8.943162 39 H 9.447334 7.395274 9.501448 5.023915 8.084838 40 H 7.130745 6.469613 7.582256 2.759455 5.630027 41 H 3.369485 5.291256 4.230538 3.170952 4.522796 42 H 3.390732 8.010129 4.857148 6.933381 6.064863 43 H 2.136296 8.022630 4.128641 6.557717 4.576867 44 H 2.807662 5.154800 2.684982 3.642345 2.563058 45 H 4.106989 4.595868 3.790690 2.555957 3.020458 46 H 4.248093 7.417253 6.255339 2.653776 3.062839 47 H 4.428317 8.595657 6.840212 3.884642 2.513980 48 H 3.064999 7.890092 5.743613 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313143 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305412 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809937 10.094664 7.337684 5.436643 42 H 11.095403 12.250693 13.926892 11.579331 9.494000 43 H 9.730046 11.174307 13.144507 11.550559 9.240092 44 H 6.035823 7.110394 9.065760 8.310222 6.115990 45 H 4.829710 5.526721 7.346542 6.682417 4.607627 46 H 5.809677 6.878672 8.454962 6.376966 4.040922 47 H 5.372873 6.965427 8.864078 7.541858 5.154622 48 H 6.703386 8.112801 9.925000 8.087715 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531883 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494976 6.393853 6.057147 4.767437 4.407279 47 H 4.896815 6.873350 5.984932 4.911370 4.822662 48 H 3.556672 5.131636 4.543203 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498571922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000012 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2798 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 981. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3052 2483. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 0.000000087 -0.000000128 2 9 0.000000262 0.000000653 0.000000425 3 9 0.000000121 0.000000813 0.000000140 4 8 0.000000001 0.000000061 -0.000000028 5 7 0.000000205 0.000000011 0.000000461 6 7 0.000000266 -0.000000234 0.000000477 7 7 0.000000288 -0.000000041 0.000000781 8 7 -0.000000235 -0.000000023 -0.000000291 9 7 -0.000000514 -0.000001423 -0.000000821 10 6 0.000000326 -0.000000316 0.000000575 11 6 0.000000356 0.000000118 0.000000689 12 6 0.000000192 0.000000020 0.000000317 13 6 0.000000096 0.000000331 0.000000072 14 6 0.000000041 0.000000338 -0.000000019 15 6 -0.000000116 0.000000493 -0.000000260 16 6 0.000000006 0.000000065 -0.000000194 17 6 -0.000000152 -0.000000220 -0.000000243 18 6 -0.000000139 -0.000000392 -0.000000143 19 6 -0.000000085 -0.000001450 -0.000000396 20 6 -0.000000182 -0.000000554 -0.000000325 21 6 -0.000000242 -0.000000766 -0.000000489 22 6 -0.000000374 -0.000000950 -0.000000482 23 6 -0.000000442 -0.000000968 -0.000000629 24 6 -0.000000350 -0.000000780 -0.000000729 25 6 -0.000000279 -0.000000560 -0.000000438 26 6 0.000000101 0.000000531 0.000000126 27 6 0.000000071 0.000000560 0.000000154 28 6 0.000000148 0.000000726 0.000000286 29 6 0.000000245 0.000000993 0.000000293 30 6 0.000000215 0.000000939 0.000000426 31 6 0.000000189 0.000000664 0.000000394 32 1 0.000000294 -0.000000431 0.000000627 33 1 0.000000385 0.000000305 0.000000733 34 1 -0.000000077 -0.000000016 0.000000001 35 1 0.000000061 0.000000499 0.000000042 36 1 -0.000000129 -0.000000365 -0.000000258 37 1 -0.000000177 -0.000000756 -0.000000314 38 1 -0.000000264 -0.000001191 -0.000000449 39 1 -0.000000313 -0.000000855 -0.000000599 40 1 -0.000000249 -0.000000423 -0.000000445 41 1 0.000000009 0.000000435 0.000000020 42 1 0.000000255 0.000001142 0.000000392 43 1 0.000000278 0.000001089 0.000000508 44 1 0.000000220 0.000000237 0.000000395 45 1 0.000000125 -0.000000053 0.000000301 46 1 -0.000000177 0.000000413 -0.000000376 47 1 -0.000000171 0.000000549 -0.000000380 48 1 -0.000000072 0.000000696 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001450 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000047 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 48 DE= -3.23D-11 DEPred=-9.32D-12 R= 3.46D+00 Trust test= 3.46D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00221 0.00262 0.00300 0.00401 0.00444 Eigenvalues --- 0.00807 0.00949 0.01320 0.01454 0.01626 Eigenvalues --- 0.01795 0.01902 0.02044 0.02067 0.02074 Eigenvalues --- 0.02129 0.02142 0.02156 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02212 0.02228 0.02231 Eigenvalues --- 0.02238 0.02256 0.02268 0.02298 0.02421 Eigenvalues --- 0.02444 0.02490 0.03104 0.04575 0.04701 Eigenvalues --- 0.04862 0.05157 0.05484 0.05558 0.05585 Eigenvalues --- 0.05821 0.06017 0.06224 0.06680 0.07147 Eigenvalues --- 0.07422 0.08448 0.08685 0.09797 0.12505 Eigenvalues --- 0.14982 0.15397 0.15829 0.15932 0.15940 Eigenvalues --- 0.15995 0.16001 0.16003 0.16010 0.16016 Eigenvalues --- 0.16022 0.16137 0.16160 0.16855 0.18581 Eigenvalues --- 0.19164 0.19278 0.20590 0.21783 0.22041 Eigenvalues --- 0.22409 0.22752 0.22957 0.23367 0.23707 Eigenvalues --- 0.24010 0.24547 0.24708 0.24770 0.24991 Eigenvalues --- 0.25034 0.25181 0.25812 0.25889 0.26981 Eigenvalues --- 0.27160 0.28228 0.29302 0.29409 0.30960 Eigenvalues --- 0.32386 0.33659 0.34448 0.34469 0.34534 Eigenvalues --- 0.34675 0.34706 0.34773 0.34838 0.35339 Eigenvalues --- 0.35414 0.35449 0.35455 0.35496 0.35511 Eigenvalues --- 0.35705 0.35922 0.35978 0.36408 0.36774 Eigenvalues --- 0.39260 0.40431 0.41006 0.41837 0.42311 Eigenvalues --- 0.43131 0.43950 0.45363 0.45547 0.46463 Eigenvalues --- 0.46731 0.46863 0.46886 0.47540 0.47576 Eigenvalues --- 0.47974 0.48342 0.49507 0.51275 0.51921 Eigenvalues --- 0.52392 0.53802 0.54233 0.56218 0.59182 Eigenvalues --- 0.63059 0.67792 1.26015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.28698145D-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= 2.21027608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 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A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 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0.00000 3.14088 D85 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.861172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964713 7.977474 6.695198 2 9 0 -2.003130 10.812763 2.790482 3 9 0 2.382346 9.359628 -0.049466 4 8 0 1.084530 8.430857 4.470819 5 7 0 1.112605 11.208240 5.094553 6 7 0 2.114117 10.936107 5.958481 7 7 0 2.699016 12.629240 4.575616 8 7 0 -0.487526 7.380554 6.491534 9 7 0 3.764017 4.202882 11.977351 10 6 0 3.038397 11.812947 5.606700 11 6 0 1.479340 12.215176 4.279708 12 6 0 -0.110893 10.438686 5.110346 13 6 0 -0.054230 9.196518 4.177880 14 6 0 -1.351263 8.341289 4.376550 15 6 0 -1.364419 7.115296 3.453921 16 6 0 -1.472841 7.893717 5.807504 17 6 0 -2.182962 7.278237 8.052159 18 6 0 -0.862866 7.032152 7.771470 19 6 0 2.980631 4.685563 11.266066 20 6 0 0.124827 6.437175 8.682565 21 6 0 -0.109496 6.367933 10.064140 22 6 0 0.820649 5.792485 10.914131 23 6 0 2.016761 5.277900 10.392549 24 6 0 2.266439 5.349214 9.015123 25 6 0 1.326667 5.924042 8.173668 26 6 0 0.066395 9.648061 2.726279 27 6 0 1.183176 9.291835 1.968387 28 6 0 1.294983 9.718867 0.653795 29 6 0 0.327569 10.500708 0.041345 30 6 0 -0.791197 10.863457 0.784796 31 6 0 -0.900687 10.436252 2.098348 32 1 0 3.989762 11.868495 6.118720 33 1 0 0.834720 12.611529 3.507635 34 1 0 0.911040 7.992844 5.326940 35 1 0 -2.211543 8.973718 4.140456 36 1 0 -2.733146 7.070315 8.958607 37 1 0 -1.019352 6.782873 10.485364 38 1 0 0.631919 5.746228 11.981254 39 1 0 3.191814 4.951936 8.611890 40 1 0 1.515517 5.972898 7.107169 41 1 0 1.958843 8.682253 2.414589 42 1 0 0.449154 10.815771 -0.988877 43 1 0 -1.580378 11.473004 0.358542 44 1 0 -0.939882 11.090000 4.828554 45 1 0 -0.258187 10.114523 6.141989 46 1 0 -0.481600 6.497541 3.633678 47 1 0 -2.257012 6.511261 3.636143 48 1 0 -1.367270 7.422565 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920398 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642175 4.246252 4.793738 0.000000 5 N 5.442833 3.895246 5.611643 2.846698 0.000000 6 N 5.923747 5.196456 6.217127 3.090221 1.350354 7 N 7.629507 5.347566 5.672921 4.499330 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377574 9 N 9.350106 12.702325 13.158471 9.022385 10.172410 10 C 7.206456 5.860755 6.200112 4.067721 2.082461 11 C 6.598661 4.038831 5.264154 3.809655 1.346250 12 C 4.088228 3.016996 5.831318 2.422687 1.445479 13 C 4.036567 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716203 3.810428 5.599018 2.960091 5.057619 16 C 1.738016 4.231366 7.163481 2.935199 4.263670 17 C 1.715054 6.341172 9.529458 4.983075 5.920568 18 C 2.543572 6.356372 8.781549 4.079586 5.339296 19 C 8.190032 11.585162 12.257492 7.987352 9.171827 20 C 3.983391 7.641375 9.480797 4.757584 6.050835 21 C 4.700282 8.732036 10.837183 6.080015 7.044068 22 C 6.074745 9.958442 11.634598 6.967560 7.955069 23 C 6.765588 10.226712 11.217390 6.773261 8.003449 24 C 6.297202 9.318033 9.912801 5.616415 7.143555 25 C 4.981806 7.997864 8.974277 4.478151 6.119601 26 C 5.266004 2.375623 3.626511 2.358306 3.022819 27 C 6.424584 3.625135 2.348262 2.648242 3.667492 28 C 7.594473 4.079165 1.343870 4.033973 4.687410 29 C 7.840892 3.617635 2.352110 4.947476 5.162537 30 C 6.927188 2.343956 3.609552 4.798194 4.724123 31 C 5.606856 1.355062 4.068234 3.686641 3.691416 32 H 7.989812 6.935884 6.850162 4.793048 3.124563 33 H 6.787541 3.435587 5.061914 4.297459 2.136527 34 H 4.110210 4.783089 5.739214 0.977188 3.230077 35 H 2.843673 2.290841 6.229622 3.356775 4.117444 36 H 2.449404 7.251525 10.609176 6.046980 6.844205 37 H 4.424575 8.741799 11.366348 6.581559 7.293145 38 H 6.771750 10.820515 12.683015 7.988661 8.802913 39 H 7.122528 9.758356 9.752030 5.804481 7.472356 40 H 4.925495 7.378275 7.964845 3.630103 5.623323 41 H 6.562144 4.514155 2.590321 2.248490 3.778747 42 H 8.874426 4.505248 2.596166 5.991645 6.132073 43 H 7.368061 2.555185 4.509547 5.767774 5.454544 44 H 4.155974 2.315404 6.150323 3.361140 2.073026 45 H 3.492607 3.842520 6.773211 2.725881 2.042647 46 H 4.210577 4.652652 5.473507 2.625125 5.183274 47 H 3.465319 4.391186 6.574235 3.943024 5.961785 48 H 4.611174 3.470752 4.882391 3.360702 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437865 6.432223 0.000000 9 N 9.180701 11.266029 7.633308 0.000000 10 C 1.321701 1.358178 5.732467 9.951120 0.000000 11 C 2.203915 1.321597 5.668714 11.343294 2.086470 12 C 2.432577 3.602784 3.376641 10.052658 3.471741 13 C 3.301278 4.418386 2.972956 10.017343 4.295529 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742093 6.940698 3.172758 10.364934 6.788753 16 C 4.705868 6.430172 1.304637 8.894602 5.979293 17 C 6.019003 8.034507 2.306626 7.760895 7.335289 18 C 5.233567 7.363958 1.378587 6.863107 6.539272 19 C 8.245642 10.389583 6.487468 1.163013 9.101174 20 C 5.623015 7.863533 2.462836 5.393642 6.844616 21 C 6.532159 8.787241 3.732535 4.832383 7.708837 22 C 7.258675 9.510323 4.877770 3.510084 8.326655 23 C 7.189279 9.399169 5.090238 2.592328 8.164247 24 C 6.370214 8.537864 4.251960 3.511639 7.348000 25 C 5.536057 7.732335 2.870940 4.834363 6.648199 26 C 4.037247 4.386134 4.430075 11.353621 4.670798 27 C 4.414877 4.498187 5.186820 11.521178 4.799497 28 C 5.503848 5.081560 6.536378 12.835308 5.652957 29 C 6.196275 5.542023 7.211427 13.926234 6.328012 30 C 5.934067 5.447008 6.692510 13.798062 6.230416 31 C 4.923365 4.889163 5.367316 12.578118 5.451624 32 H 2.100731 2.150797 6.350332 9.650707 1.081825 33 H 3.232730 2.148603 6.165638 12.289109 3.146427 34 H 3.241764 5.025685 1.920200 8.168920 4.381449 35 H 5.086012 6.137247 3.322345 10.949206 6.145972 36 H 6.887747 8.923040 3.350449 7.716742 8.187707 37 H 6.896423 9.106668 4.073173 5.635866 8.097428 38 H 8.087369 10.319506 5.836197 3.491699 9.123111 39 H 6.634177 8.687655 4.891997 3.494971 7.491873 40 H 5.129449 7.219164 2.524417 5.648662 6.219063 41 H 4.202754 4.560329 4.929566 10.713068 4.599592 42 H 7.145094 6.270099 8.284603 14.927883 7.155430 43 H 6.730295 6.118317 7.453594 14.711014 6.999415 44 H 3.259958 3.959143 4.090247 10.984732 4.117629 45 H 2.517240 4.185973 2.765748 9.229142 3.746818 46 H 5.642990 6.971464 2.991169 9.638859 6.673585 47 H 6.639224 7.929344 3.469872 10.543109 7.748053 48 H 6.090163 6.953732 4.180069 11.327864 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387404 1.554248 0.000000 14 C 4.798822 2.544808 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969478 2.522979 1.504239 2.481340 17 C 7.212297 4.789173 4.818854 3.915599 4.673367 18 C 6.673985 4.387656 4.272267 3.671221 4.347378 19 C 10.380663 8.974900 8.933168 8.921607 9.263513 20 C 7.389531 5.369209 5.285663 4.934193 5.478725 21 C 8.377011 6.411794 6.530850 6.146934 6.769666 22 C 9.257451 7.492588 7.598022 7.345309 7.885371 23 C 9.261827 7.685199 7.633262 7.544547 7.934290 24 C 8.377656 6.841178 6.601983 6.599746 6.872346 25 C 7.400311 5.642033 5.346242 5.237604 5.562107 26 C 3.316570 2.517995 1.524987 2.537873 2.998598 27 C 3.738428 3.586334 2.534190 3.623005 3.665293 28 C 4.405994 4.728157 3.809514 4.770665 4.657436 29 C 4.714838 5.088307 4.354032 5.125969 5.096029 30 C 4.381426 4.399276 3.851600 4.424443 4.636973 31 C 3.686114 3.113826 2.564738 3.127633 3.616818 32 H 3.131193 4.458312 5.221129 6.633467 7.639458 33 H 1.081077 2.860789 3.591902 4.875293 5.920108 34 H 4.387226 2.659587 1.923777 2.478441 3.075062 35 H 4.914170 2.738531 2.169111 1.093521 2.154688 36 H 8.130605 5.747282 5.878154 4.951791 5.672478 37 H 8.617631 6.563619 6.822134 6.313196 7.047749 38 H 10.093524 8.353461 8.559670 8.276405 8.864260 39 H 8.628732 7.298843 6.943610 7.075689 7.214155 40 H 6.852874 5.155170 4.629964 4.613457 4.790128 41 H 4.023697 3.825699 2.725092 3.862946 3.818329 42 H 5.547757 6.136479 5.437899 6.176760 6.059787 43 H 5.028741 5.080240 4.700942 5.099462 5.349545 44 H 2.723947 1.091256 2.189299 2.815840 4.227070 45 H 3.301490 1.091359 2.177626 2.730558 4.176699 46 H 6.078980 4.224998 2.786267 2.169697 1.092385 47 H 6.849026 4.712088 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830724 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029188 2.503015 3.718048 1.403014 22 C 5.979373 4.406815 3.774561 2.452480 2.424804 23 C 6.327910 5.207345 4.270796 1.429315 2.801317 24 C 5.544865 4.944249 3.764505 2.453008 2.425027 25 C 4.161201 3.763789 2.486709 3.719187 1.402391 26 C 3.865349 6.248254 5.758513 10.297918 6.766872 27 C 4.873190 7.238629 6.555016 10.530690 7.372204 28 C 6.128029 8.531622 7.907974 11.865743 8.752138 29 C 6.579245 8.992232 8.555866 12.917004 9.551130 30 C 5.874657 8.222250 7.968542 12.737743 9.099771 31 C 4.533176 6.860406 6.616166 11.497048 7.771500 32 H 6.762821 7.931658 7.047681 8.894270 7.142148 33 H 5.733409 7.629097 7.224371 11.296863 8.087428 34 H 2.433856 4.184536 3.169448 7.105951 3.781331 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829286 2.742236 2.729807 4.583456 2.163038 38 H 6.867089 5.070344 4.648683 2.674500 3.408210 39 H 6.186894 5.883298 4.634008 2.675855 3.408422 40 H 3.782718 4.034311 2.687009 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765563 6.905905 42 H 7.643511 10.058953 9.632282 13.934542 10.621398 43 H 6.520280 8.783560 8.671072 13.632543 9.877078 44 H 3.385057 5.144553 5.013265 9.890844 6.134802 45 H 2.553280 3.924033 3.538624 8.137550 4.485991 46 H 2.767199 4.798656 4.189571 8.574594 5.085535 47 H 2.690896 4.482737 4.394986 9.433017 5.580773 48 H 3.436289 5.707288 5.403940 10.242485 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789856 2.427556 1.401687 0.000000 25 C 2.415262 2.789892 2.411879 1.386234 0.000000 26 C 8.039551 9.081590 9.037363 7.929050 6.717935 27 C 8.704104 9.612659 9.368727 8.147037 7.061737 28 C 10.087413 10.996179 10.727836 9.484165 8.423193 29 C 10.850219 11.858665 11.716591 10.527383 9.385027 30 C 10.333473 11.441863 11.462634 10.367945 9.136662 31 C 8.979479 10.111656 10.193815 9.151525 7.888641 32 H 7.913687 8.364039 8.099031 7.338939 6.830184 33 H 9.102845 10.067558 10.128246 9.226237 8.169232 34 H 5.111056 6.005535 5.852686 4.735882 3.543522 35 H 6.804318 8.074472 8.403945 7.546637 6.171406 36 H 2.932419 4.252808 5.275467 5.287838 4.290938 37 H 1.085100 2.133146 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874533 39 H 3.874626 3.410170 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143165 1.084192 41 H 8.255285 9.049224 8.674146 7.400730 6.416725 42 H 11.927470 12.924899 12.753912 11.544080 10.423592 43 H 11.064532 12.225125 12.328828 11.279858 10.015891 44 H 7.099212 8.258170 8.572064 7.795157 6.558518 45 H 5.426077 6.528188 6.829024 6.110385 4.919310 46 H 6.442523 7.429532 7.308329 6.150636 4.920390 47 H 6.778754 7.934591 8.089211 7.123580 5.811774 48 H 7.832750 8.935561 8.935732 7.822551 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641967 5.633948 6.461279 7.226132 7.233147 33 H 3.159586 3.675741 4.089466 4.089979 3.621218 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764713 4.042672 5.000778 5.057815 4.104748 36 H 7.302337 8.314801 9.602633 10.032603 9.217933 37 H 8.342156 9.147947 10.518363 11.167543 10.526360 38 H 10.059755 10.636387 12.022181 12.855315 12.392416 39 H 8.152438 8.185688 9.468520 10.604103 10.586494 40 H 5.899065 6.126408 7.465048 8.475738 8.319308 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929832 4.987090 4.052828 45 H 3.462660 4.491469 5.717442 6.140855 5.435487 46 H 3.324071 3.654142 4.734226 5.439205 5.222375 47 H 4.008191 4.727356 5.639132 5.959725 5.405590 48 H 2.666693 3.192153 3.927898 4.235062 3.846771 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012596 4.964669 0.000000 35 H 2.833294 7.123865 4.786842 3.481434 0.000000 36 H 7.858155 8.734128 8.552650 5.226869 5.206688 37 H 9.148951 8.367937 9.278983 5.639130 6.817550 38 H 11.046132 9.117378 10.907598 7.028875 8.943158 39 H 9.447355 7.395364 9.501509 5.023938 8.084845 40 H 7.130768 6.469698 7.582318 2.759491 5.630034 41 H 3.369485 5.291252 4.230557 3.170956 4.522797 42 H 3.390732 8.010123 4.857163 6.933383 6.064860 43 H 2.136296 8.022625 4.128647 6.557717 4.576863 44 H 2.807660 5.154801 2.684974 3.642345 2.563056 45 H 4.106988 4.595871 3.790686 2.555957 3.020459 46 H 4.248096 7.417255 6.255353 2.653774 3.062839 47 H 4.428317 8.595658 6.840219 3.884641 2.513979 48 H 3.065001 7.890090 5.743625 3.748581 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313158 0.000000 38 H 4.713095 2.457441 0.000000 39 H 6.301816 4.959450 4.305412 0.000000 40 H 4.762697 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809921 10.094654 7.337712 5.436676 42 H 11.095401 12.250673 13.926879 11.579355 9.494025 43 H 9.730039 11.174283 13.144491 11.550580 9.240113 44 H 6.035810 7.110356 9.065736 8.310257 6.116028 45 H 4.829696 5.526679 7.346517 6.682456 4.607673 46 H 5.809682 6.878677 8.454964 6.376948 4.040899 47 H 5.372883 6.965444 8.864089 7.541834 5.154593 48 H 6.703392 8.112804 9.925001 8.087703 5.702588 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987248 4.531880 0.000000 45 H 4.567288 7.200092 6.086207 1.772392 0.000000 46 H 3.494983 6.393859 6.057150 4.767436 4.407278 47 H 4.896819 6.873351 5.984931 4.911368 4.822661 48 H 3.556674 5.131639 4.543205 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722158 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495973967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000015 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3108 757. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 0.000000046 -0.000000019 2 9 0.000000200 0.000000710 0.000000355 3 9 0.000000108 0.000000792 0.000000178 4 8 0.000000026 0.000000133 -0.000000108 5 7 0.000000235 -0.000000028 0.000000575 6 7 0.000000171 -0.000000222 0.000000480 7 7 0.000000450 -0.000000032 0.000000744 8 7 0.000000006 -0.000000171 -0.000000146 9 7 -0.000000392 -0.000001490 -0.000000710 10 6 0.000000240 -0.000000290 0.000000555 11 6 0.000000316 0.000000077 0.000000619 12 6 0.000000250 0.000000176 0.000000309 13 6 0.000000071 0.000000252 0.000000182 14 6 -0.000000027 0.000000238 -0.000000095 15 6 -0.000000137 0.000000557 -0.000000243 16 6 -0.000000120 0.000000096 -0.000000054 17 6 -0.000000102 -0.000000221 -0.000000304 18 6 -0.000000152 -0.000000263 -0.000000312 19 6 -0.000000547 -0.000001164 -0.000000827 20 6 -0.000000231 -0.000000535 -0.000000467 21 6 -0.000000208 -0.000000801 -0.000000363 22 6 -0.000000230 -0.000001058 -0.000000489 23 6 -0.000000266 -0.000001063 -0.000000527 24 6 -0.000000295 -0.000000806 -0.000000454 25 6 -0.000000264 -0.000000550 -0.000000447 26 6 0.000000159 0.000000491 0.000000245 27 6 0.000000148 0.000000509 0.000000129 28 6 0.000000087 0.000000834 0.000000131 29 6 0.000000232 0.000000938 0.000000410 30 6 0.000000258 0.000000922 0.000000438 31 6 0.000000121 0.000000777 0.000000208 32 1 0.000000290 -0.000000450 0.000000622 33 1 0.000000366 0.000000324 0.000000731 34 1 -0.000000053 -0.000000065 -0.000000057 35 1 0.000000056 0.000000472 0.000000080 36 1 -0.000000190 -0.000000345 -0.000000301 37 1 -0.000000200 -0.000000807 -0.000000308 38 1 -0.000000314 -0.000001197 -0.000000520 39 1 -0.000000349 -0.000000787 -0.000000623 40 1 -0.000000211 -0.000000392 -0.000000438 41 1 0.000000039 0.000000374 0.000000074 42 1 0.000000248 0.000001136 0.000000429 43 1 0.000000315 0.000001074 0.000000513 44 1 0.000000238 0.000000220 0.000000501 45 1 0.000000133 -0.000000062 0.000000273 46 1 -0.000000142 0.000000397 -0.000000354 47 1 -0.000000157 0.000000556 -0.000000383 48 1 -0.000000080 0.000000699 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000045 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= 3.55D-11 DEPred=-9.86D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00245 0.00312 0.00393 0.00524 Eigenvalues --- 0.00803 0.00941 0.01315 0.01465 0.01627 Eigenvalues --- 0.01795 0.01902 0.02044 0.02067 0.02073 Eigenvalues --- 0.02129 0.02141 0.02155 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02213 0.02228 0.02232 Eigenvalues --- 0.02239 0.02256 0.02269 0.02294 0.02422 Eigenvalues --- 0.02444 0.02489 0.03108 0.04578 0.04693 Eigenvalues --- 0.04878 0.05155 0.05487 0.05552 0.05585 Eigenvalues --- 0.05908 0.06012 0.06201 0.06677 0.07202 Eigenvalues --- 0.07314 0.08450 0.08627 0.09790 0.12512 Eigenvalues --- 0.15025 0.15417 0.15780 0.15928 0.15941 Eigenvalues --- 0.15995 0.16001 0.16003 0.16010 0.16016 Eigenvalues --- 0.16021 0.16134 0.16164 0.16874 0.18533 Eigenvalues --- 0.19099 0.19284 0.20625 0.21801 0.22030 Eigenvalues --- 0.22249 0.22653 0.22962 0.23364 0.23701 Eigenvalues --- 0.23991 0.24580 0.24674 0.24769 0.24988 Eigenvalues --- 0.25036 0.25169 0.25815 0.25848 0.27048 Eigenvalues --- 0.27161 0.28286 0.29302 0.29428 0.30964 Eigenvalues --- 0.32369 0.33651 0.34449 0.34472 0.34532 Eigenvalues --- 0.34671 0.34709 0.34782 0.34854 0.35340 Eigenvalues --- 0.35414 0.35447 0.35456 0.35498 0.35513 Eigenvalues --- 0.35707 0.35926 0.35979 0.36413 0.36748 Eigenvalues --- 0.39250 0.40424 0.40875 0.41793 0.42313 Eigenvalues --- 0.43134 0.43992 0.45350 0.45566 0.46482 Eigenvalues --- 0.46744 0.46863 0.46898 0.47524 0.47549 Eigenvalues --- 0.47976 0.48337 0.49588 0.51252 0.51844 Eigenvalues --- 0.52365 0.53778 0.54242 0.56217 0.59203 Eigenvalues --- 0.63102 0.67751 1.25960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.49490032D-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= 2.17232261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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0.00000 0.00000 0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.077078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977466 6.695198 2 9 0 -2.003128 10.812772 2.790484 3 9 0 2.382337 9.359615 -0.049469 4 8 0 1.084526 8.430856 4.470818 5 7 0 1.112612 11.208235 5.094552 6 7 0 2.114119 10.936103 5.958488 7 7 0 2.699037 12.629218 4.575608 8 7 0 -0.487528 7.380560 6.491537 9 7 0 3.764025 4.202901 11.977352 10 6 0 3.038408 11.812932 5.606701 11 6 0 1.479360 12.215161 4.279698 12 6 0 -0.110890 10.438689 5.110347 13 6 0 -0.054233 9.196520 4.177880 14 6 0 -1.351268 8.341295 4.376553 15 6 0 -1.364430 7.115303 3.453923 16 6 0 -1.472844 7.893721 5.807507 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862869 7.032151 7.771471 19 6 0 2.980637 4.685577 11.266067 20 6 0 0.124825 6.437176 8.682566 21 6 0 -0.109514 6.367899 10.064136 22 6 0 0.820634 5.792456 10.914127 23 6 0 2.016765 5.277910 10.392550 24 6 0 2.266459 5.349259 9.015128 25 6 0 1.326684 5.924081 8.173673 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291830 1.968385 28 6 0 1.294977 9.718860 0.653794 29 6 0 0.327566 10.500705 0.041345 30 6 0 -0.791197 10.863460 0.784796 31 6 0 -0.900687 10.436256 2.098348 32 1 0 3.989771 11.868478 6.118724 33 1 0 0.834745 12.611511 3.507620 34 1 0 0.911036 7.992844 5.326939 35 1 0 -2.211547 8.973726 4.140462 36 1 0 -2.733153 7.070302 8.958604 37 1 0 -1.019385 6.782806 10.485358 38 1 0 0.631891 5.746170 11.981246 39 1 0 3.191848 4.952011 8.611899 40 1 0 1.515547 5.972964 7.107178 41 1 0 1.958834 8.682244 2.414588 42 1 0 0.449151 10.815767 -0.988878 43 1 0 -1.580376 11.473011 0.358543 44 1 0 -0.939876 11.090007 4.828557 45 1 0 -0.258183 10.114526 6.141989 46 1 0 -0.481612 6.497545 3.633675 47 1 0 -2.257024 6.511270 3.636147 48 1 0 -1.367283 7.422574 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642177 4.246253 4.793736 0.000000 5 N 5.442845 3.895248 5.611645 2.846695 0.000000 6 N 5.923754 5.196458 6.217138 3.090224 1.350354 7 N 7.629521 5.347570 5.672913 4.499319 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377570 9 N 9.350106 12.702323 13.158465 9.022381 10.172396 10 C 7.206466 5.860758 6.200117 4.067717 2.082461 11 C 6.598676 4.038833 5.264143 3.809644 1.346250 12 C 4.088241 3.016997 5.831319 2.422687 1.445479 13 C 4.036571 2.887098 4.882004 1.403149 2.499762 14 C 2.848107 3.008112 5.879324 2.439262 3.847801 15 C 3.716196 3.810428 5.599014 2.960092 5.057618 16 C 1.738015 4.231370 7.163480 2.935199 4.263672 17 C 1.715054 6.341180 9.529456 4.983077 5.920577 18 C 2.543572 6.356377 8.781546 4.079587 5.339298 19 C 8.190032 11.585160 12.257485 7.987349 9.171814 20 C 3.983391 7.641378 9.480793 4.757583 6.050832 21 C 4.700281 8.732049 10.837190 6.080026 7.044090 22 C 6.074745 9.958453 11.634603 6.967569 7.955085 23 C 6.765589 10.226712 11.217384 6.773259 8.003439 24 C 6.297203 9.318023 9.912786 5.616401 7.143521 25 C 4.981808 7.997854 8.974261 4.478135 6.119567 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424584 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687412 29 C 7.840895 3.617635 2.352110 4.947474 5.162538 30 C 6.927193 2.343956 3.609552 4.798193 4.724125 31 C 5.606862 1.355061 4.068234 3.686640 3.691417 32 H 7.989820 6.935888 6.850171 4.793046 3.124562 33 H 6.787559 3.435589 5.061892 4.297444 2.136527 34 H 4.110212 4.783090 5.739212 0.977188 3.230074 35 H 2.843673 2.290845 6.229623 3.356775 4.117445 36 H 2.449403 7.251532 10.609174 6.046982 6.844216 37 H 4.424573 8.741823 11.366364 6.581580 7.293190 38 H 6.771749 10.820531 12.683026 7.988676 8.802943 39 H 7.122530 9.758339 9.752004 5.804456 7.472302 40 H 4.925499 7.378257 7.964818 3.630069 5.623263 41 H 6.562142 4.514155 2.590321 2.248487 3.778748 42 H 8.874429 4.505248 2.596166 5.991643 6.132075 43 H 7.368068 2.555185 4.509546 5.767774 5.454546 44 H 4.155990 2.315406 6.150325 3.361141 2.073026 45 H 3.492620 3.842521 6.773212 2.725881 2.042647 46 H 4.210571 4.652652 5.473500 2.625126 5.183272 47 H 3.465308 4.391188 6.574230 3.943025 5.961785 48 H 4.611167 3.470750 4.882388 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432215 0.000000 9 N 9.180683 11.266003 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951095 0.000000 11 C 2.203915 1.321597 5.668707 11.343274 2.086470 12 C 2.432576 3.602784 3.376640 10.052651 3.471741 13 C 3.301281 4.418381 2.972955 10.017339 4.295528 14 C 4.609170 5.901769 2.478349 10.053093 5.730164 15 C 5.742096 6.940691 3.172762 10.364941 6.788752 16 C 4.705867 6.430171 1.304637 8.894602 5.979292 17 C 6.019008 8.034517 2.306626 7.760896 7.335295 18 C 5.233566 7.363958 1.378587 6.863107 6.539270 19 C 8.245625 10.389560 6.487468 1.163013 9.101150 20 C 5.623009 7.863526 2.462835 5.393642 6.844608 21 C 6.532180 8.787264 3.732538 4.832382 7.708859 22 C 7.258689 9.510338 4.877773 3.510083 8.326669 23 C 7.189265 9.399151 5.090238 2.592327 8.164227 24 C 6.370172 8.537814 4.251958 3.511639 7.347949 25 C 5.536015 7.732288 2.870937 4.834363 6.648150 26 C 4.037253 4.386129 4.430074 11.353617 4.670800 27 C 4.414886 4.498180 5.186818 11.521173 4.799501 28 C 5.503858 5.081554 6.536377 12.835302 5.652962 29 C 6.196283 5.542020 7.211426 13.926229 6.328017 30 C 5.934073 5.447008 6.692510 13.798058 6.230421 31 C 4.923370 4.889163 5.367316 12.578115 5.451628 32 H 2.100731 2.150797 6.350323 9.650676 1.081825 33 H 3.232730 2.148604 6.165632 12.289092 3.146427 34 H 3.241764 5.025675 1.920199 8.168917 4.381444 35 H 5.086012 6.137247 3.322344 10.949205 6.145972 36 H 6.887754 8.923053 3.350449 7.716745 8.187716 37 H 6.896468 9.106719 4.073179 5.635865 8.097477 38 H 8.087399 10.319540 5.836200 3.491699 9.123143 39 H 6.634112 8.687578 4.891993 3.494972 7.491795 40 H 5.129379 7.219087 2.524411 5.648661 6.218984 41 H 4.202764 4.560319 4.929562 10.713062 4.599595 42 H 7.145103 6.270096 8.284602 14.927877 7.155436 43 H 6.730300 6.118319 7.453595 14.711011 6.999419 44 H 3.259956 3.959146 4.090247 10.984726 4.117629 45 H 2.517236 4.185974 2.765747 9.229135 3.746816 46 H 5.642993 6.971454 2.991174 9.638867 6.673582 47 H 6.639225 7.929339 3.469875 10.543117 7.748052 48 H 6.090167 6.953726 4.180072 11.327871 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387398 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897253 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212309 4.789183 4.818857 3.915598 4.673362 18 C 6.673987 4.387660 4.272269 3.671221 4.347379 19 C 10.380646 8.974894 8.933165 8.921607 9.263519 20 C 7.389527 5.369210 5.285663 4.934194 5.478727 21 C 8.377034 6.411814 6.530862 6.146938 6.769664 22 C 9.257467 7.492602 7.598030 7.345312 7.885371 23 C 9.261814 7.685195 7.633260 7.544547 7.934295 24 C 8.377615 6.841156 6.601970 6.599744 6.872356 25 C 7.400272 5.642009 5.346227 5.237602 5.562117 26 C 3.316563 2.517995 1.524987 2.537873 2.998597 27 C 3.738417 3.586335 2.534189 3.623004 3.665290 28 C 4.405984 4.728158 3.809514 4.770664 4.657433 29 C 4.714831 5.088307 4.354032 5.125969 5.096026 30 C 4.381423 4.399277 3.851600 4.424444 4.636972 31 C 3.686111 3.113827 2.564738 3.127635 3.616817 32 H 3.131193 4.458311 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591893 4.875289 5.920098 34 H 4.387216 2.659587 1.923777 2.478441 3.075063 35 H 4.914171 2.738531 2.169111 1.093521 2.154688 36 H 8.130620 5.747293 5.878157 4.951790 5.672472 37 H 8.617680 6.563657 6.822156 6.313203 7.047744 38 H 10.093556 8.353485 8.559684 8.276409 8.864258 39 H 8.628668 7.298807 6.943588 7.075684 7.214169 40 H 6.852808 5.155127 4.629936 4.613452 4.790144 41 H 4.023684 3.825699 2.725091 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176760 6.059784 43 H 5.028740 5.080241 4.700942 5.099464 5.349544 44 H 2.723952 1.091256 2.189300 2.815842 4.227072 45 H 3.301492 1.091359 2.177626 2.730558 4.176700 46 H 6.078970 4.224998 2.786266 2.169696 1.092385 47 H 6.849021 4.712089 3.515158 2.172001 1.093063 48 H 5.880953 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764506 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758513 10.297915 6.766872 27 C 4.873189 7.238629 6.555015 10.530685 7.372202 28 C 6.128028 8.531622 7.907973 11.865737 8.752136 29 C 6.579245 8.992233 8.555867 12.917000 9.551129 30 C 5.874659 8.222254 7.968544 12.737739 9.099772 31 C 4.533179 6.860410 6.616168 11.497045 7.771501 32 H 6.762818 7.931662 7.047676 8.894242 7.142137 33 H 5.733411 7.629111 7.224374 11.296848 8.087426 34 H 2.433856 4.184537 3.169449 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034317 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275429 9.765557 6.905901 42 H 7.643512 10.058954 9.632282 13.934537 10.621397 43 H 6.520283 8.783566 8.671076 13.632541 9.877079 44 H 3.385062 5.144565 5.013270 9.890838 6.134803 45 H 2.553283 3.924045 3.538629 8.137543 4.485992 46 H 2.767200 4.798652 4.189572 8.574602 5.085539 47 H 2.690895 4.482729 4.394985 9.433023 5.580774 48 H 3.436289 5.707284 5.403940 10.242491 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081598 9.037361 7.929037 6.717921 27 C 8.704112 9.612665 9.368723 8.147022 7.061722 28 C 10.087421 10.996185 10.727832 9.484151 8.423179 29 C 10.850229 11.858673 11.716588 10.527369 9.385014 30 C 10.333484 11.441871 11.462633 10.367934 9.136651 31 C 8.979491 10.111665 10.193814 9.151514 7.888630 32 H 7.913708 8.364052 8.099007 7.338881 6.830131 33 H 9.102869 10.067575 10.128235 9.226200 8.169197 34 H 5.111067 6.005543 5.852684 4.735869 3.543506 35 H 6.804321 8.074474 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255292 9.049229 8.674141 7.400714 6.416708 42 H 11.927479 12.924906 12.753908 11.544067 10.423579 43 H 11.064544 12.225134 12.328827 11.279847 10.015881 44 H 7.099232 8.258184 8.572060 7.795137 6.558497 45 H 5.426099 6.528203 6.829020 6.110362 4.919286 46 H 6.442522 7.429533 7.308336 6.150650 4.920404 47 H 6.778746 7.934587 8.089217 7.123596 5.811790 48 H 7.832750 8.935562 8.935737 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641971 5.633954 6.461287 7.226139 7.233153 33 H 3.159572 3.675721 4.089446 4.089963 3.621207 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057818 4.104751 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342176 9.147965 10.518381 11.167563 10.526381 38 H 10.059769 10.636399 12.022193 12.855328 12.392430 39 H 8.152416 8.185664 9.468496 10.604080 10.586473 40 H 5.899040 6.126380 7.465022 8.475715 8.319287 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929833 4.987092 4.052830 45 H 3.462660 4.491469 5.717443 6.140855 5.435487 46 H 3.324068 3.654136 4.734219 5.439200 5.222372 47 H 4.008189 4.727353 5.639129 5.959723 5.405590 48 H 2.666691 3.192151 3.927896 4.235059 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490860 0.000000 33 H 3.119215 4.162229 0.000000 34 H 4.435809 5.012591 4.964658 0.000000 35 H 2.833297 7.123865 4.786843 3.481434 0.000000 36 H 7.858160 8.734135 8.552668 5.226871 5.206687 37 H 9.148973 8.367986 9.279032 5.639149 6.817557 38 H 11.046147 9.117410 10.907630 7.028888 8.943162 39 H 9.447335 7.395276 9.501449 5.023916 8.084839 40 H 7.130746 6.469614 7.582257 2.759457 5.630027 41 H 3.369485 5.291258 4.230536 3.170953 4.522796 42 H 3.390732 8.010131 4.857147 6.933381 6.064863 43 H 2.136296 8.022631 4.128641 6.557717 4.576867 44 H 2.807661 5.154800 2.684982 3.642345 2.563058 45 H 4.106988 4.595868 3.790690 2.555957 3.020458 46 H 4.248093 7.417253 6.255339 2.653776 3.062839 47 H 4.428317 8.595657 6.840212 3.884642 2.513980 48 H 3.064999 7.890092 5.743613 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313143 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305412 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809937 10.094665 7.337685 5.436645 42 H 11.095403 12.250692 13.926892 11.579333 9.494002 43 H 9.730045 11.174306 13.144506 11.550560 9.240093 44 H 6.035823 7.110394 9.065760 8.310224 6.115991 45 H 4.829709 5.526720 7.346542 6.682420 4.607629 46 H 5.809677 6.878672 8.454962 6.376966 4.040922 47 H 5.372873 6.965427 8.864079 7.541857 5.154622 48 H 6.703386 8.112801 9.925000 8.087715 5.702601 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987249 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494976 6.393853 6.057147 4.767437 4.407279 47 H 4.896815 6.873349 5.984932 4.911370 4.822662 48 H 3.556672 5.131636 4.543203 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498514689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000015 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1351 735. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 0.000000056 -0.000000136 2 9 0.000000261 0.000000660 0.000000390 3 9 0.000000116 0.000000816 0.000000138 4 8 -0.000000005 0.000000082 -0.000000086 5 7 0.000000117 0.000000059 0.000000369 6 7 0.000000349 -0.000000302 0.000000587 7 7 0.000000177 -0.000000106 0.000000791 8 7 -0.000000176 -0.000000001 -0.000000426 9 7 -0.000000462 -0.000001452 -0.000000774 10 6 0.000000347 -0.000000244 0.000000506 11 6 0.000000490 0.000000198 0.000000690 12 6 0.000000151 -0.000000020 0.000000318 13 6 0.000000096 0.000000340 0.000000072 14 6 0.000000031 0.000000310 0.000000036 15 6 -0.000000119 0.000000494 -0.000000252 16 6 -0.000000130 0.000000122 -0.000000254 17 6 -0.000000222 -0.000000184 -0.000000279 18 6 -0.000000206 -0.000000423 0.000000027 19 6 -0.000000385 -0.000001272 -0.000000670 20 6 -0.000000159 -0.000000556 -0.000000340 21 6 -0.000000224 -0.000000787 -0.000000381 22 6 -0.000000187 -0.000001033 -0.000000547 23 6 -0.000000347 -0.000001022 -0.000000537 24 6 -0.000000371 -0.000000799 -0.000000520 25 6 -0.000000173 -0.000000617 -0.000000426 26 6 0.000000156 0.000000522 0.000000119 27 6 0.000000052 0.000000561 0.000000171 28 6 0.000000159 0.000000713 0.000000297 29 6 0.000000247 0.000000997 0.000000285 30 6 0.000000199 0.000000944 0.000000436 31 6 0.000000170 0.000000679 0.000000405 32 1 0.000000278 -0.000000443 0.000000626 33 1 0.000000394 0.000000282 0.000000760 34 1 -0.000000068 -0.000000031 0.000000023 35 1 0.000000077 0.000000480 0.000000053 36 1 -0.000000122 -0.000000373 -0.000000248 37 1 -0.000000199 -0.000000743 -0.000000323 38 1 -0.000000285 -0.000001176 -0.000000498 39 1 -0.000000358 -0.000000829 -0.000000611 40 1 -0.000000257 -0.000000411 -0.000000485 41 1 0.000000013 0.000000432 0.000000022 42 1 0.000000256 0.000001142 0.000000392 43 1 0.000000280 0.000001089 0.000000505 44 1 0.000000236 0.000000233 0.000000404 45 1 0.000000126 -0.000000043 0.000000327 46 1 -0.000000176 0.000000412 -0.000000378 47 1 -0.000000163 0.000000550 -0.000000384 48 1 -0.000000071 0.000000694 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000044 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 DE= -6.37D-12 DEPred=-1.08D-11 R= 5.91D-01 Trust test= 5.91D-01 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00221 0.00266 0.00300 0.00399 0.00441 Eigenvalues --- 0.00809 0.00948 0.01322 0.01456 0.01627 Eigenvalues --- 0.01795 0.01903 0.02044 0.02067 0.02075 Eigenvalues --- 0.02129 0.02142 0.02155 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02213 0.02228 0.02232 Eigenvalues --- 0.02239 0.02256 0.02269 0.02299 0.02422 Eigenvalues --- 0.02445 0.02490 0.03107 0.04578 0.04703 Eigenvalues --- 0.04862 0.05156 0.05485 0.05558 0.05586 Eigenvalues --- 0.05823 0.06020 0.06236 0.06676 0.07165 Eigenvalues --- 0.07420 0.08447 0.08672 0.09807 0.12504 Eigenvalues --- 0.14994 0.15396 0.15805 0.15932 0.15941 Eigenvalues --- 0.15996 0.16001 0.16003 0.16011 0.16018 Eigenvalues --- 0.16022 0.16143 0.16166 0.16852 0.18586 Eigenvalues --- 0.19145 0.19275 0.20619 0.21764 0.22041 Eigenvalues --- 0.22426 0.22743 0.22967 0.23368 0.23703 Eigenvalues --- 0.23997 0.24557 0.24712 0.24771 0.24996 Eigenvalues --- 0.25034 0.25188 0.25812 0.25899 0.26987 Eigenvalues --- 0.27150 0.28240 0.29308 0.29413 0.30950 Eigenvalues --- 0.32369 0.33659 0.34448 0.34471 0.34534 Eigenvalues --- 0.34683 0.34704 0.34783 0.34848 0.35341 Eigenvalues --- 0.35413 0.35443 0.35454 0.35497 0.35512 Eigenvalues --- 0.35708 0.35923 0.35978 0.36414 0.36761 Eigenvalues --- 0.39275 0.40453 0.40844 0.41764 0.42317 Eigenvalues --- 0.43134 0.43908 0.45362 0.45634 0.46490 Eigenvalues --- 0.46741 0.46859 0.46928 0.47541 0.47634 Eigenvalues --- 0.47971 0.48339 0.49509 0.51266 0.51987 Eigenvalues --- 0.52486 0.53826 0.54237 0.56233 0.59181 Eigenvalues --- 0.63106 0.67809 1.25986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.90844682D-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= 2.20636343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.794787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964713 7.977474 6.695198 2 9 0 -2.003129 10.812763 2.790483 3 9 0 2.382347 9.359628 -0.049465 4 8 0 1.084531 8.430856 4.470819 5 7 0 1.112605 11.208240 5.094552 6 7 0 2.114119 10.936107 5.958477 7 7 0 2.699013 12.629244 4.575614 8 7 0 -0.487527 7.380554 6.491534 9 7 0 3.764015 4.202881 11.977351 10 6 0 3.038398 11.812949 5.606695 11 6 0 1.479337 12.215179 4.279708 12 6 0 -0.110892 10.438686 5.110347 13 6 0 -0.054230 9.196518 4.177880 14 6 0 -1.351263 8.341289 4.376550 15 6 0 -1.364419 7.115296 3.453922 16 6 0 -1.472841 7.893717 5.807505 17 6 0 -2.182963 7.278237 8.052160 18 6 0 -0.862866 7.032152 7.771471 19 6 0 2.980630 4.685562 11.266066 20 6 0 0.124826 6.437175 8.682566 21 6 0 -0.109497 6.367933 10.064140 22 6 0 0.820649 5.792485 10.914131 23 6 0 2.016760 5.277899 10.392549 24 6 0 2.266438 5.349213 9.015123 25 6 0 1.326666 5.924041 8.173668 26 6 0 0.066396 9.648061 2.726279 27 6 0 1.183176 9.291835 1.968387 28 6 0 1.294984 9.718867 0.653796 29 6 0 0.327570 10.500708 0.041346 30 6 0 -0.791196 10.863457 0.784796 31 6 0 -0.900686 10.436252 2.098348 32 1 0 3.989764 11.868498 6.118712 33 1 0 0.834714 12.611532 3.507638 34 1 0 0.911041 7.992843 5.326940 35 1 0 -2.211543 8.973717 4.140456 36 1 0 -2.733146 7.070316 8.958608 37 1 0 -1.019352 6.782872 10.485365 38 1 0 0.631919 5.746227 11.981254 39 1 0 3.191813 4.951935 8.611890 40 1 0 1.515516 5.972897 7.107169 41 1 0 1.958843 8.682253 2.414590 42 1 0 0.449155 10.815772 -0.988876 43 1 0 -1.580377 11.473005 0.358543 44 1 0 -0.939882 11.089999 4.828557 45 1 0 -0.258184 10.114522 6.141990 46 1 0 -0.481600 6.497540 3.633678 47 1 0 -2.257012 6.511261 3.636143 48 1 0 -1.367269 7.422565 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920398 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642175 4.246252 4.793738 0.000000 5 N 5.442834 3.895245 5.611642 2.846699 0.000000 6 N 5.923749 5.196455 6.217122 3.090221 1.350354 7 N 7.629508 5.347563 5.672920 4.499333 2.192085 8 N 2.556217 5.270190 7.411989 2.767271 4.377575 9 N 9.350105 12.702324 13.158471 9.022384 10.172412 10 C 7.206459 5.860752 6.200108 4.067722 2.082461 11 C 6.598660 4.038828 5.264156 3.809658 1.346250 12 C 4.088228 3.016996 5.831318 2.422687 1.445479 13 C 4.036567 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879326 2.439262 3.847802 15 C 3.716203 3.810429 5.599018 2.960090 5.057619 16 C 1.738015 4.231366 7.163481 2.935199 4.263671 17 C 1.715054 6.341172 9.529458 4.983075 5.920569 18 C 2.543572 6.356372 8.781549 4.079587 5.339297 19 C 8.190032 11.585161 12.257491 7.987352 9.171829 20 C 3.983391 7.641375 9.480797 4.757584 6.050836 21 C 4.700282 8.732036 10.837183 6.080016 7.044070 22 C 6.074745 9.958443 11.634597 6.967560 7.955071 23 C 6.765588 10.226712 11.217389 6.773261 8.003450 24 C 6.297202 9.318033 9.912801 5.616415 7.143557 25 C 4.981806 7.997864 8.974277 4.478151 6.119603 26 C 5.266004 2.375624 3.626511 2.358306 3.022818 27 C 6.424583 3.625135 2.348262 2.648241 3.667491 28 C 7.594472 4.079165 1.343870 4.033972 4.687409 29 C 7.840892 3.617635 2.352110 4.947475 5.162535 30 C 6.927188 2.343956 3.609552 4.798194 4.724121 31 C 5.606856 1.355062 4.068234 3.686640 3.691414 32 H 7.989815 6.935882 6.850155 4.793049 3.124563 33 H 6.787539 3.435583 5.061920 4.297462 2.136527 34 H 4.110211 4.783090 5.739214 0.977188 3.230079 35 H 2.843673 2.290841 6.229622 3.356775 4.117444 36 H 2.449404 7.251524 10.609176 6.046980 6.844206 37 H 4.424575 8.741799 11.366348 6.581560 7.293147 38 H 6.771751 10.820515 12.683015 7.988662 8.802915 39 H 7.122528 9.758356 9.752029 5.804481 7.472358 40 H 4.925495 7.378275 7.964845 3.630103 5.623325 41 H 6.562144 4.514155 2.590321 2.248489 3.778747 42 H 8.874426 4.505248 2.596166 5.991644 6.132071 43 H 7.368061 2.555185 4.509547 5.767774 5.454542 44 H 4.155972 2.315405 6.150324 3.361140 2.073026 45 H 3.492608 3.842522 6.773211 2.725880 2.042647 46 H 4.210578 4.652653 5.473507 2.625124 5.183274 47 H 3.465320 4.391187 6.574235 3.943024 5.961786 48 H 4.611174 3.470753 4.882391 3.360702 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437868 6.432226 0.000000 9 N 9.180704 11.266034 7.633308 0.000000 10 C 1.321701 1.358178 5.732470 9.951126 0.000000 11 C 2.203915 1.321597 5.668715 11.343297 2.086470 12 C 2.432577 3.602784 3.376641 10.052657 3.471742 13 C 3.301278 4.418387 2.972956 10.017342 4.295529 14 C 4.609170 5.901772 2.478349 10.053092 5.730166 15 C 5.742093 6.940698 3.172758 10.364933 6.788753 16 C 4.705870 6.430173 1.304637 8.894601 5.979296 17 C 6.019006 8.034509 2.306626 7.760895 7.335292 18 C 5.233570 7.363961 1.378587 6.863106 6.539276 19 C 8.245645 10.389588 6.487468 1.163013 9.101179 20 C 5.623019 7.863537 2.462836 5.393642 6.844620 21 C 6.532163 8.787244 3.732535 4.832382 7.708843 22 C 7.258679 9.510327 4.877770 3.510083 8.326661 23 C 7.189283 9.399174 5.090238 2.592327 8.164252 24 C 6.370217 8.537869 4.251960 3.511639 7.348005 25 C 5.536060 7.732339 2.870940 4.834363 6.648204 26 C 4.037244 4.386133 4.430075 11.353620 4.670796 27 C 4.414873 4.498187 5.186820 11.521178 4.799494 28 C 5.503844 5.081559 6.536378 12.835307 5.652953 29 C 6.196271 5.542020 7.211427 13.926234 6.328007 30 C 5.934064 5.447004 6.692510 13.798061 6.230412 31 C 4.923363 4.889160 5.367316 12.578118 5.451621 32 H 2.100731 2.150797 6.350336 9.650714 1.081825 33 H 3.232730 2.148603 6.165638 12.289111 3.146427 34 H 3.241765 5.025689 1.920200 8.168920 4.381452 35 H 5.086013 6.137246 3.322344 10.949205 6.145972 36 H 6.887751 8.923042 3.350449 7.716742 8.187711 37 H 6.896428 9.106671 4.073174 5.635866 8.097433 38 H 8.087374 10.319511 5.836197 3.491699 9.123116 39 H 6.634180 8.687661 4.891997 3.494971 7.491878 40 H 5.129452 7.219168 2.524417 5.648661 6.219067 41 H 4.202750 4.560330 4.929566 10.713067 4.599590 42 H 7.145090 6.270095 8.284603 14.927882 7.155425 43 H 6.730292 6.118312 7.453594 14.711014 6.999410 44 H 3.259958 3.959142 4.090245 10.984730 4.117629 45 H 2.517241 4.185973 2.765748 9.229140 3.746818 46 H 5.642989 6.971465 2.991169 9.638858 6.673586 47 H 6.639224 7.929344 3.469871 10.543108 7.748054 48 H 6.090162 6.953732 4.180068 11.327863 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387404 1.554248 0.000000 14 C 4.798822 2.544808 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969477 2.522979 1.504238 2.481340 17 C 7.212297 4.789172 4.818854 3.915599 4.673367 18 C 6.673987 4.387655 4.272267 3.671221 4.347379 19 C 10.380665 8.974899 8.933167 8.921607 9.263512 20 C 7.389533 5.369209 5.285663 4.934193 5.478724 21 C 8.377013 6.411793 6.530850 6.146934 6.769665 22 C 9.257453 7.492587 7.598021 7.345309 7.885371 23 C 9.261830 7.685198 7.633261 7.544546 7.934289 24 C 8.377659 6.841177 6.601983 6.599746 6.872346 25 C 7.400314 5.642032 5.346242 5.237604 5.562107 26 C 3.316570 2.517995 1.524987 2.537874 2.998599 27 C 3.738429 3.586334 2.534190 3.623005 3.665294 28 C 4.405995 4.728157 3.809514 4.770665 4.657436 29 C 4.714837 5.088307 4.354032 5.125969 5.096029 30 C 4.381424 4.399276 3.851600 4.424444 4.636974 31 C 3.686111 3.113827 2.564738 3.127634 3.616819 32 H 3.131193 4.458312 5.221129 6.633468 7.639458 33 H 1.081077 2.860788 3.591903 4.875293 5.920108 34 H 4.387229 2.659587 1.923777 2.478441 3.075061 35 H 4.914169 2.738531 2.169111 1.093521 2.154688 36 H 8.130605 5.747281 5.878154 4.951791 5.672478 37 H 8.617632 6.563618 6.822134 6.313196 7.047749 38 H 10.093526 8.353460 8.559670 8.276405 8.864260 39 H 8.628736 7.298842 6.943610 7.075688 7.214154 40 H 6.852877 5.155169 4.629964 4.613457 4.790127 41 H 4.023699 3.825698 2.725092 3.862945 3.818329 42 H 5.547756 6.136479 5.437900 6.176760 6.059788 43 H 5.028738 5.080241 4.700942 5.099463 5.349545 44 H 2.723947 1.091256 2.189299 2.815839 4.227070 45 H 3.301490 1.091359 2.177626 2.730559 4.176700 46 H 6.078982 4.224997 2.786267 2.169697 1.092385 47 H 6.849027 4.712088 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830724 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230630 0.000000 21 C 4.722888 3.029188 2.503015 3.718048 1.403014 22 C 5.979373 4.406815 3.774561 2.452480 2.424804 23 C 6.327910 5.207345 4.270796 1.429315 2.801317 24 C 5.544865 4.944249 3.764505 2.453007 2.425027 25 C 4.161201 3.763789 2.486709 3.719187 1.402391 26 C 3.865349 6.248254 5.758513 10.297918 6.766872 27 C 4.873190 7.238629 6.555016 10.530689 7.372204 28 C 6.128029 8.531622 7.907974 11.865742 8.752138 29 C 6.579245 8.992232 8.555866 12.917004 9.551130 30 C 5.874657 8.222250 7.968542 12.737742 9.099771 31 C 4.533176 6.860406 6.616166 11.497047 7.771500 32 H 6.762823 7.931662 7.047686 8.894278 7.142154 33 H 5.733409 7.629095 7.224371 11.296866 8.087429 34 H 2.433857 4.184536 3.169449 7.105950 3.781331 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829286 2.742237 2.729807 4.583455 2.163038 38 H 6.867089 5.070344 4.648683 2.674500 3.408210 39 H 6.186894 5.883298 4.634008 2.675855 3.408421 40 H 3.782718 4.034311 2.687009 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765562 6.905904 42 H 7.643511 10.058953 9.632282 13.934541 10.621398 43 H 6.520280 8.783560 8.671073 13.632543 9.877078 44 H 3.385055 5.144550 5.013262 9.890842 6.134799 45 H 2.553281 3.924033 3.538623 8.137547 4.485990 46 H 2.767199 4.798657 4.189571 8.574593 5.085535 47 H 2.690896 4.482738 4.394986 9.433016 5.580773 48 H 3.436289 5.707288 5.403940 10.242484 6.526969 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415262 2.789892 2.411879 1.386234 0.000000 26 C 8.039551 9.081590 9.037363 7.929050 6.717935 27 C 8.704104 9.612659 9.368727 8.147037 7.061737 28 C 10.087413 10.996179 10.727836 9.484165 8.423193 29 C 10.850219 11.858665 11.716591 10.527383 9.385027 30 C 10.333474 11.441863 11.462634 10.367945 9.136662 31 C 8.979479 10.111656 10.193815 9.151525 7.888641 32 H 7.913694 8.364046 8.099038 7.338945 6.830190 33 H 9.102845 10.067559 10.128248 9.226240 8.169235 34 H 5.111057 6.005535 5.852686 4.735882 3.543522 35 H 6.804318 8.074472 8.403945 7.546637 6.171406 36 H 2.932419 4.252809 5.275467 5.287839 4.290939 37 H 1.085100 2.133146 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143165 1.084192 41 H 8.255285 9.049223 8.674146 7.400730 6.416725 42 H 11.927470 12.924898 12.753911 11.544080 10.423592 43 H 11.064532 12.225125 12.328828 11.279858 10.015891 44 H 7.099210 8.258168 8.572062 7.795155 6.558516 45 H 5.426076 6.528186 6.829022 6.110383 4.919308 46 H 6.442523 7.429532 7.308328 6.150636 4.920390 47 H 6.778754 7.934591 8.089210 7.123579 5.811773 48 H 7.832750 8.935560 8.935731 7.822550 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641964 5.633944 6.461273 7.226125 7.233142 33 H 3.159588 3.675746 4.089470 4.089981 3.621217 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764713 4.042672 5.000778 5.057815 4.104748 36 H 7.302337 8.314801 9.602633 10.032603 9.217933 37 H 8.342156 9.147947 10.518363 11.167544 10.526360 38 H 10.059755 10.636386 12.022180 12.855315 12.392415 39 H 8.152438 8.185688 9.468520 10.604103 10.586494 40 H 5.899065 6.126408 7.465048 8.475738 8.319308 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990155 4.929833 4.987092 4.052830 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324072 3.654142 4.734226 5.439206 5.222376 47 H 4.008191 4.727357 5.639132 5.959725 5.405591 48 H 2.666693 3.192153 3.927898 4.235062 3.846772 31 32 33 34 35 31 C 0.000000 32 H 6.490851 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012598 4.964673 0.000000 35 H 2.833295 7.123865 4.786840 3.481434 0.000000 36 H 7.858155 8.734133 8.552648 5.226870 5.206688 37 H 9.148951 8.367944 9.278982 5.639131 6.817550 38 H 11.046132 9.117385 10.907599 7.028875 8.943158 39 H 9.447355 7.395370 9.501512 5.023937 8.084845 40 H 7.130768 6.469703 7.582321 2.759491 5.630033 41 H 3.369485 5.291249 4.230562 3.170955 4.522796 42 H 3.390732 8.010116 4.857165 6.933383 6.064860 43 H 2.136296 8.022620 4.128644 6.557717 4.576863 44 H 2.807661 5.154801 2.684973 3.642345 2.563055 45 H 4.106989 4.595872 3.790686 2.555956 3.020461 46 H 4.248096 7.417255 6.255355 2.653773 3.062839 47 H 4.428317 8.595659 6.840219 3.884641 2.513979 48 H 3.065001 7.890089 5.743626 3.748580 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313158 0.000000 38 H 4.713095 2.457440 0.000000 39 H 6.301817 4.959450 4.305411 0.000000 40 H 4.762697 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809921 10.094654 7.337712 5.436676 42 H 11.095401 12.250674 13.926879 11.579355 9.494025 43 H 9.730039 11.174284 13.144491 11.550580 9.240113 44 H 6.035807 7.110354 9.065734 8.310255 6.116027 45 H 4.829696 5.526678 7.346515 6.682453 4.607671 46 H 5.809683 6.878677 8.454964 6.376947 4.040898 47 H 5.372883 6.965444 8.864089 7.541833 5.154592 48 H 6.703392 8.112805 9.925000 8.087702 5.702587 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987249 4.531882 0.000000 45 H 4.567287 7.200093 6.086208 1.772392 0.000000 46 H 3.494983 6.393859 6.057150 4.767435 4.407278 47 H 4.896819 6.873352 5.984932 4.911367 4.822662 48 H 3.556673 5.131640 4.543206 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722158 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495860475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000015 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2818 2697. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 0.000000060 -0.000000015 2 9 0.000000206 0.000000703 0.000000383 3 9 0.000000112 0.000000791 0.000000176 4 8 0.000000039 0.000000110 -0.000000067 5 7 0.000000270 -0.000000066 0.000000621 6 7 0.000000129 -0.000000168 0.000000412 7 7 0.000000533 0.000000006 0.000000745 8 7 0.000000002 -0.000000171 -0.000000125 9 7 -0.000000418 -0.000001478 -0.000000733 10 6 0.000000226 -0.000000333 0.000000595 11 6 0.000000240 0.000000017 0.000000640 12 6 0.000000273 0.000000183 0.000000306 13 6 0.000000066 0.000000265 0.000000179 14 6 -0.000000010 0.000000258 -0.000000105 15 6 -0.000000132 0.000000556 -0.000000248 16 6 -0.000000072 0.000000050 0.000000015 17 6 -0.000000093 -0.000000232 -0.000000304 18 6 -0.000000149 -0.000000246 -0.000000382 19 6 -0.000000440 -0.000001222 -0.000000730 20 6 -0.000000238 -0.000000530 -0.000000469 21 6 -0.000000238 -0.000000788 -0.000000363 22 6 -0.000000284 -0.000001033 -0.000000477 23 6 -0.000000267 -0.000001066 -0.000000523 24 6 -0.000000293 -0.000000800 -0.000000516 25 6 -0.000000273 -0.000000538 -0.000000491 26 6 0.000000115 0.000000500 0.000000245 27 6 0.000000157 0.000000510 0.000000118 28 6 0.000000073 0.000000845 0.000000125 29 6 0.000000227 0.000000938 0.000000412 30 6 0.000000275 0.000000914 0.000000430 31 6 0.000000137 0.000000765 0.000000206 32 1 0.000000300 -0.000000442 0.000000623 33 1 0.000000353 0.000000344 0.000000700 34 1 -0.000000062 -0.000000052 -0.000000063 35 1 0.000000045 0.000000485 0.000000065 36 1 -0.000000187 -0.000000342 -0.000000302 37 1 -0.000000195 -0.000000809 -0.000000317 38 1 -0.000000317 -0.000001200 -0.000000503 39 1 -0.000000334 -0.000000792 -0.000000630 40 1 -0.000000218 -0.000000390 -0.000000421 41 1 0.000000040 0.000000377 0.000000070 42 1 0.000000246 0.000001135 0.000000433 43 1 0.000000315 0.000001073 0.000000515 44 1 0.000000224 0.000000229 0.000000490 45 1 0.000000135 -0.000000069 0.000000250 46 1 -0.000000147 0.000000400 -0.000000354 47 1 -0.000000163 0.000000554 -0.000000381 48 1 -0.000000080 0.000000700 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000043 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= 2.23D-11 DEPred=-9.79D-12 R=-2.27D+00 Trust test=-2.27D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00246 0.00313 0.00391 0.00526 Eigenvalues --- 0.00803 0.00940 0.01317 0.01468 0.01627 Eigenvalues --- 0.01795 0.01903 0.02043 0.02067 0.02074 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02241 0.02256 0.02269 0.02294 0.02423 Eigenvalues --- 0.02445 0.02489 0.03107 0.04579 0.04698 Eigenvalues --- 0.04881 0.05154 0.05486 0.05552 0.05585 Eigenvalues --- 0.05915 0.06011 0.06212 0.06674 0.07217 Eigenvalues --- 0.07313 0.08451 0.08627 0.09795 0.12515 Eigenvalues --- 0.15036 0.15418 0.15754 0.15928 0.15941 Eigenvalues --- 0.15995 0.16001 0.16003 0.16010 0.16018 Eigenvalues --- 0.16022 0.16141 0.16169 0.16872 0.18526 Eigenvalues --- 0.19109 0.19291 0.20658 0.21794 0.22031 Eigenvalues --- 0.22251 0.22652 0.22969 0.23366 0.23699 Eigenvalues --- 0.23989 0.24569 0.24675 0.24770 0.24992 Eigenvalues --- 0.25036 0.25176 0.25815 0.25872 0.27043 Eigenvalues --- 0.27157 0.28264 0.29304 0.29430 0.30969 Eigenvalues --- 0.32346 0.33653 0.34449 0.34476 0.34533 Eigenvalues --- 0.34676 0.34709 0.34791 0.34875 0.35342 Eigenvalues --- 0.35413 0.35440 0.35454 0.35499 0.35513 Eigenvalues --- 0.35710 0.35931 0.35980 0.36426 0.36715 Eigenvalues --- 0.39249 0.40432 0.40826 0.41758 0.42315 Eigenvalues --- 0.43124 0.43959 0.45354 0.45576 0.46464 Eigenvalues --- 0.46742 0.46857 0.46898 0.47546 0.47583 Eigenvalues --- 0.47972 0.48343 0.49609 0.51242 0.51899 Eigenvalues --- 0.52379 0.53789 0.54259 0.56229 0.59223 Eigenvalues --- 0.63196 0.67784 1.25961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.49345403D-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= 2.16480103D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 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0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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0.00749 D84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 -0.00000 -0.00000 -3.11634 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 -0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 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0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.201382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695198 2 9 0 -2.003128 10.812772 2.790484 3 9 0 2.382336 9.359614 -0.049470 4 8 0 1.084526 8.430856 4.470818 5 7 0 1.112612 11.208235 5.094552 6 7 0 2.114118 10.936104 5.958489 7 7 0 2.699039 12.629216 4.575608 8 7 0 -0.487528 7.380560 6.491537 9 7 0 3.764025 4.202901 11.977352 10 6 0 3.038408 11.812932 5.606703 11 6 0 1.479361 12.215160 4.279698 12 6 0 -0.110890 10.438689 5.110346 13 6 0 -0.054233 9.196521 4.177880 14 6 0 -1.351268 8.341295 4.376553 15 6 0 -1.364430 7.115303 3.453923 16 6 0 -1.472844 7.893721 5.807507 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862869 7.032151 7.771471 19 6 0 2.980637 4.685577 11.266067 20 6 0 0.124825 6.437176 8.682566 21 6 0 -0.109514 6.367898 10.064136 22 6 0 0.820633 5.792454 10.914126 23 6 0 2.016765 5.277910 10.392549 24 6 0 2.266460 5.349260 9.015129 25 6 0 1.326684 5.924083 8.173673 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968385 28 6 0 1.294977 9.718860 0.653793 29 6 0 0.327565 10.500705 0.041344 30 6 0 -0.791198 10.863460 0.784796 31 6 0 -0.900688 10.436256 2.098349 32 1 0 3.989770 11.868478 6.118726 33 1 0 0.834748 12.611509 3.507618 34 1 0 0.911036 7.992844 5.326939 35 1 0 -2.211547 8.973727 4.140462 36 1 0 -2.733153 7.070303 8.958604 37 1 0 -1.019386 6.782804 10.485358 38 1 0 0.631890 5.746168 11.981246 39 1 0 3.191849 4.952014 8.611899 40 1 0 1.515548 5.972966 7.107178 41 1 0 1.958834 8.682244 2.414587 42 1 0 0.449150 10.815766 -0.988879 43 1 0 -1.580376 11.473010 0.358543 44 1 0 -0.939876 11.090008 4.828556 45 1 0 -0.258184 10.114526 6.141989 46 1 0 -0.481612 6.497545 3.633676 47 1 0 -2.257024 6.511270 3.636147 48 1 0 -1.367283 7.422574 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442845 3.895248 5.611645 2.846694 0.000000 6 N 5.923753 5.196458 6.217140 3.090225 1.350354 7 N 7.629520 5.347570 5.672913 4.499318 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377570 9 N 9.350106 12.702322 13.158465 9.022381 10.172396 10 C 7.206465 5.860758 6.200120 4.067717 2.082461 11 C 6.598676 4.038834 5.264142 3.809642 1.346250 12 C 4.088240 3.016996 5.831319 2.422687 1.445479 13 C 4.036571 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716196 3.810428 5.599013 2.960092 5.057618 16 C 1.738015 4.231370 7.163480 2.935199 4.263672 17 C 1.715054 6.341179 9.529456 4.983077 5.920577 18 C 2.543572 6.356376 8.781546 4.079587 5.339298 19 C 8.190032 11.585160 12.257486 7.987349 9.171814 20 C 3.983391 7.641378 9.480794 4.757584 6.050832 21 C 4.700281 8.732049 10.837191 6.080027 7.044091 22 C 6.074745 9.958453 11.634603 6.967569 7.955085 23 C 6.765589 10.226712 11.217385 6.773259 8.003439 24 C 6.297204 9.318023 9.912786 5.616401 7.143520 25 C 4.981808 7.997854 8.974261 4.478135 6.119566 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424584 3.625135 2.348262 2.648241 3.667494 28 C 7.594473 4.079165 1.343870 4.033971 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162539 30 C 6.927193 2.343956 3.609552 4.798194 4.724125 31 C 5.606861 1.355061 4.068234 3.686640 3.691418 32 H 7.989819 6.935888 6.850174 4.793046 3.124562 33 H 6.787560 3.435589 5.061889 4.297442 2.136527 34 H 4.110212 4.783090 5.739212 0.977188 3.230074 35 H 2.843673 2.290844 6.229623 3.356775 4.117445 36 H 2.449403 7.251532 10.609174 6.046982 6.844216 37 H 4.424573 8.741823 11.366365 6.581581 7.293192 38 H 6.771749 10.820531 12.683027 7.988676 8.802944 39 H 7.122530 9.758338 9.752004 5.804456 7.472300 40 H 4.925499 7.378256 7.964818 3.630068 5.623261 41 H 6.562142 4.514155 2.590321 2.248488 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132075 43 H 7.368068 2.555185 4.509547 5.767774 5.454546 44 H 4.155990 2.315405 6.150324 3.361141 2.073027 45 H 3.492620 3.842520 6.773212 2.725881 2.042646 46 H 4.210571 4.652652 5.473500 2.625126 5.183272 47 H 3.465308 4.391188 6.574230 3.943025 5.961785 48 H 4.611167 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432215 0.000000 9 N 9.180682 11.266002 7.633308 0.000000 10 C 1.321701 1.358178 5.732458 9.951094 0.000000 11 C 2.203915 1.321597 5.668707 11.343274 2.086470 12 C 2.432576 3.602784 3.376640 10.052651 3.471741 13 C 3.301282 4.418381 2.972955 10.017339 4.295529 14 C 4.609170 5.901769 2.478349 10.053093 5.730164 15 C 5.742096 6.940691 3.172762 10.364940 6.788752 16 C 4.705867 6.430171 1.304637 8.894602 5.979292 17 C 6.019007 8.034517 2.306626 7.760896 7.335295 18 C 5.233565 7.363957 1.378587 6.863107 6.539269 19 C 8.245624 10.389559 6.487468 1.163013 9.101149 20 C 5.623009 7.863526 2.462835 5.393642 6.844607 21 C 6.532180 8.787264 3.732538 4.832382 7.708859 22 C 7.258690 9.510339 4.877773 3.510083 8.326669 23 C 7.189265 9.399150 5.090238 2.592327 8.164227 24 C 6.370171 8.537812 4.251958 3.511639 7.347947 25 C 5.536014 7.732286 2.870937 4.834363 6.648149 26 C 4.037254 4.386130 4.430074 11.353617 4.670801 27 C 4.414888 4.498180 5.186818 11.521173 4.799502 28 C 5.503860 5.081554 6.536377 12.835302 5.652964 29 C 6.196285 5.542021 7.211426 13.926229 6.328019 30 C 5.934074 5.447008 6.692510 13.798058 6.230422 31 C 4.923371 4.889163 5.367316 12.578115 5.451629 32 H 2.100731 2.150797 6.350322 9.650675 1.081825 33 H 3.232730 2.148604 6.165632 12.289091 3.146427 34 H 3.241765 5.025674 1.920199 8.168917 4.381443 35 H 5.086012 6.137247 3.322344 10.949204 6.145972 36 H 6.887753 8.923053 3.350449 7.716745 8.187715 37 H 6.896469 9.106721 4.073180 5.635865 8.097478 38 H 8.087399 10.319541 5.836201 3.491699 9.123143 39 H 6.634111 8.687575 4.891993 3.494971 7.491792 40 H 5.129377 7.219084 2.524411 5.648661 6.218981 41 H 4.202766 4.560319 4.929563 10.713062 4.599596 42 H 7.145104 6.270097 8.284602 14.927877 7.155438 43 H 6.730301 6.118320 7.453595 14.711011 6.999421 44 H 3.259956 3.959147 4.090248 10.984726 4.117629 45 H 2.517236 4.185974 2.765747 9.229135 3.746815 46 H 5.642993 6.971454 2.991174 9.638867 6.673583 47 H 6.639225 7.929339 3.469875 10.543116 7.748052 48 H 6.090168 6.953726 4.180072 11.327870 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387397 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897253 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212309 4.789183 4.818857 3.915598 4.673362 18 C 6.673987 4.387660 4.272269 3.671221 4.347379 19 C 10.380645 8.974894 8.933165 8.921607 9.263518 20 C 7.389527 5.369210 5.285663 4.934194 5.478727 21 C 8.377035 6.411815 6.530862 6.146938 6.769663 22 C 9.257468 7.492603 7.598031 7.345312 7.885371 23 C 9.261814 7.685196 7.633260 7.544547 7.934295 24 C 8.377614 6.841156 6.601969 6.599744 6.872356 25 C 7.400271 5.642009 5.346227 5.237602 5.562118 26 C 3.316562 2.517995 1.524987 2.537873 2.998596 27 C 3.738416 3.586335 2.534190 3.623004 3.665290 28 C 4.405984 4.728158 3.809514 4.770664 4.657432 29 C 4.714831 5.088307 4.354032 5.125969 5.096026 30 C 4.381423 4.399276 3.851600 4.424444 4.636972 31 C 3.686111 3.113827 2.564738 3.127635 3.616817 32 H 3.131193 4.458311 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591892 4.875289 5.920097 34 H 4.387215 2.659587 1.923777 2.478441 3.075064 35 H 4.914171 2.738531 2.169110 1.093521 2.154688 36 H 8.130621 5.747293 5.878157 4.951790 5.672472 37 H 8.617682 6.563658 6.822157 6.313204 7.047744 38 H 10.093557 8.353486 8.559685 8.276409 8.864257 39 H 8.628666 7.298806 6.943588 7.075684 7.214169 40 H 6.852805 5.155126 4.629935 4.613451 4.790145 41 H 4.023683 3.825700 2.725091 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176760 6.059784 43 H 5.028741 5.080240 4.700942 5.099464 5.349544 44 H 2.723953 1.091256 2.189300 2.815843 4.227072 45 H 3.301492 1.091359 2.177626 2.730558 4.176700 46 H 6.078970 4.224998 2.786266 2.169696 1.092385 47 H 6.849021 4.712089 3.515158 2.172001 1.093063 48 H 5.880952 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403015 22 C 5.979375 4.406814 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944252 3.764506 2.453007 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297915 6.766872 27 C 4.873189 7.238629 6.555015 10.530685 7.372202 28 C 6.128028 8.531622 7.907973 11.865738 8.752136 29 C 6.579245 8.992233 8.555867 12.917000 9.551129 30 C 5.874659 8.222254 7.968544 12.737739 9.099772 31 C 4.533178 6.860410 6.616168 11.497045 7.771501 32 H 6.762818 7.931661 7.047675 8.894241 7.142136 33 H 5.733411 7.629111 7.224375 11.296848 8.087427 34 H 2.433856 4.184537 3.169449 7.105948 3.781331 35 H 2.119229 4.263437 4.332768 9.804144 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829291 2.742231 2.729808 4.583454 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675855 3.408422 40 H 3.782715 4.034317 2.687010 4.593496 2.152080 41 H 4.889795 7.134983 6.275430 9.765557 6.905901 42 H 7.643512 10.058954 9.632282 13.934537 10.621397 43 H 6.520282 8.783565 8.671075 13.632540 9.877079 44 H 3.385063 5.144565 5.013270 9.890839 6.134804 45 H 2.553283 3.924045 3.538629 8.137544 4.485993 46 H 2.767199 4.798652 4.189572 8.574601 5.085539 47 H 2.690895 4.482729 4.394985 9.433023 5.580774 48 H 3.436289 5.707284 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081599 9.037361 7.929037 6.717921 27 C 8.704113 9.612666 9.368723 8.147022 7.061722 28 C 10.087422 10.996186 10.727832 9.484151 8.423179 29 C 10.850229 11.858673 11.716588 10.527369 9.385014 30 C 10.333485 11.441872 11.462633 10.367933 9.136650 31 C 8.979491 10.111666 10.193814 9.151514 7.888629 32 H 7.913707 8.364051 8.099006 7.338879 6.830129 33 H 9.102870 10.067576 10.128235 9.226199 8.169196 34 H 5.111067 6.005544 5.852684 4.735869 3.543506 35 H 6.804322 8.074475 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275471 5.287845 4.290946 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255293 9.049229 8.674141 7.400714 6.416708 42 H 11.927479 12.924906 12.753908 11.544067 10.423579 43 H 11.064544 12.225134 12.328827 11.279847 10.015881 44 H 7.099233 8.258186 8.572061 7.795137 6.558497 45 H 5.426100 6.528204 6.829020 6.110362 4.919285 46 H 6.442521 7.429533 7.308336 6.150650 4.920404 47 H 6.778746 7.934586 8.089217 7.123596 5.811790 48 H 7.832750 8.935562 8.935737 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641972 5.633956 6.461290 7.226142 7.233155 33 H 3.159570 3.675719 4.089443 4.089961 3.621206 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342177 9.147966 10.518382 11.167564 10.526382 38 H 10.059770 10.636400 12.022194 12.855329 12.392430 39 H 8.152416 8.185663 9.468495 10.604080 10.586473 40 H 5.899039 6.126379 7.465022 8.475714 8.319286 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929833 4.987091 4.052829 45 H 3.462660 4.491469 5.717443 6.140855 5.435487 46 H 3.324068 3.654136 4.734219 5.439200 5.222372 47 H 4.008189 4.727353 5.639129 5.959723 5.405590 48 H 2.666691 3.192150 3.927895 4.235059 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119215 4.162229 0.000000 34 H 4.435809 5.012591 4.964657 0.000000 35 H 2.833297 7.123865 4.786843 3.481434 0.000000 36 H 7.858160 8.734133 8.552668 5.226872 5.206687 37 H 9.148974 8.367986 9.279034 5.639150 6.817558 38 H 11.046147 9.117410 10.907632 7.028889 8.943162 39 H 9.447334 7.395273 9.501447 5.023915 8.084839 40 H 7.130745 6.469612 7.582255 2.759456 5.630027 41 H 3.369485 5.291260 4.230533 3.170953 4.522796 42 H 3.390732 8.010134 4.857145 6.933382 6.064862 43 H 2.136296 8.022633 4.128641 6.557717 4.576866 44 H 2.807661 5.154800 2.684983 3.642346 2.563058 45 H 4.106988 4.595868 3.790691 2.555957 3.020457 46 H 4.248094 7.417254 6.255338 2.653776 3.062839 47 H 4.428317 8.595657 6.840211 3.884642 2.513980 48 H 3.064999 7.890093 5.743612 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313143 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305412 0.000000 40 H 4.762708 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809938 10.094666 7.337685 5.436644 42 H 11.095403 12.250693 13.926893 11.579332 9.494001 43 H 9.730045 11.174306 13.144507 11.550560 9.240093 44 H 6.035824 7.110396 9.065762 8.310223 6.115991 45 H 4.829709 5.526722 7.346544 6.682419 4.607628 46 H 5.809677 6.878672 8.454962 6.376966 4.040922 47 H 5.372873 6.965427 8.864078 7.541858 5.154622 48 H 6.703386 8.112801 9.924999 8.087715 5.702601 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987249 4.531881 0.000000 45 H 4.567289 7.200092 6.086207 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767437 4.407279 47 H 4.896815 6.873349 5.984932 4.911370 4.822662 48 H 3.556671 5.131636 4.543203 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498735503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000016 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2651 426. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 0.000000084 -0.000000122 2 9 0.000000229 0.000000675 0.000000389 3 9 0.000000097 0.000000820 0.000000153 4 8 -0.000000012 0.000000095 -0.000000131 5 7 0.000000214 0.000000071 0.000000407 6 7 0.000000318 -0.000000271 0.000000543 7 7 0.000000163 -0.000000016 0.000000702 8 7 -0.000000244 -0.000000051 -0.000000218 9 7 -0.000000470 -0.000001445 -0.000000782 10 6 0.000000305 -0.000000382 0.000000602 11 6 0.000000413 0.000000152 0.000000688 12 6 0.000000191 0.000000013 0.000000328 13 6 0.000000134 0.000000360 0.000000123 14 6 0.000000035 0.000000291 -0.000000036 15 6 -0.000000115 0.000000483 -0.000000252 16 6 0.000000020 0.000000070 -0.000000182 17 6 -0.000000091 -0.000000218 -0.000000260 18 6 -0.000000117 -0.000000388 -0.000000156 19 6 -0.000000269 -0.000001348 -0.000000565 20 6 -0.000000203 -0.000000540 -0.000000359 21 6 -0.000000217 -0.000000777 -0.000000486 22 6 -0.000000276 -0.000000996 -0.000000519 23 6 -0.000000388 -0.000000993 -0.000000570 24 6 -0.000000387 -0.000000770 -0.000000646 25 6 -0.000000252 -0.000000584 -0.000000402 26 6 0.000000164 0.000000504 0.000000159 27 6 0.000000098 0.000000539 0.000000143 28 6 0.000000147 0.000000729 0.000000261 29 6 0.000000246 0.000000992 0.000000314 30 6 0.000000224 0.000000938 0.000000418 31 6 0.000000142 0.000000715 0.000000335 32 1 0.000000306 -0.000000427 0.000000628 33 1 0.000000411 0.000000284 0.000000762 34 1 -0.000000084 -0.000000043 0.000000040 35 1 0.000000054 0.000000501 0.000000051 36 1 -0.000000136 -0.000000374 -0.000000252 37 1 -0.000000194 -0.000000761 -0.000000311 38 1 -0.000000281 -0.000001195 -0.000000474 39 1 -0.000000328 -0.000000830 -0.000000600 40 1 -0.000000244 -0.000000411 -0.000000447 41 1 0.000000013 0.000000426 0.000000035 42 1 0.000000255 0.000001136 0.000000405 43 1 0.000000284 0.000001085 0.000000513 44 1 0.000000228 0.000000226 0.000000403 45 1 0.000000115 -0.000000039 0.000000325 46 1 -0.000000171 0.000000418 -0.000000372 47 1 -0.000000173 0.000000548 -0.000000380 48 1 -0.000000073 0.000000702 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000031 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= -2.27D-11 DEPred=-1.20D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00220 0.00257 0.00305 0.00393 0.00470 Eigenvalues --- 0.00809 0.00944 0.01322 0.01458 0.01628 Eigenvalues --- 0.01795 0.01903 0.02044 0.02067 0.02075 Eigenvalues --- 0.02129 0.02141 0.02155 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02228 0.02232 Eigenvalues --- 0.02241 0.02256 0.02270 0.02296 0.02423 Eigenvalues --- 0.02445 0.02490 0.03105 0.04581 0.04704 Eigenvalues --- 0.04871 0.05155 0.05485 0.05556 0.05586 Eigenvalues --- 0.05854 0.06010 0.06222 0.06672 0.07200 Eigenvalues --- 0.07396 0.08448 0.08674 0.09804 0.12513 Eigenvalues --- 0.15014 0.15398 0.15798 0.15934 0.15942 Eigenvalues --- 0.15995 0.16002 0.16003 0.16010 0.16018 Eigenvalues --- 0.16021 0.16143 0.16169 0.16850 0.18549 Eigenvalues --- 0.19166 0.19278 0.20670 0.21745 0.22040 Eigenvalues --- 0.22337 0.22702 0.22974 0.23364 0.23697 Eigenvalues --- 0.23987 0.24566 0.24677 0.24771 0.24985 Eigenvalues --- 0.25035 0.25178 0.25813 0.25929 0.27005 Eigenvalues --- 0.27141 0.28237 0.29313 0.29415 0.30968 Eigenvalues --- 0.32380 0.33629 0.34449 0.34478 0.34534 Eigenvalues --- 0.34687 0.34708 0.34790 0.34851 0.35343 Eigenvalues --- 0.35414 0.35439 0.35454 0.35498 0.35512 Eigenvalues --- 0.35710 0.35928 0.35981 0.36430 0.36765 Eigenvalues --- 0.39246 0.40463 0.40888 0.41785 0.42314 Eigenvalues --- 0.43143 0.43947 0.45359 0.45593 0.46445 Eigenvalues --- 0.46754 0.46869 0.46943 0.47540 0.47568 Eigenvalues --- 0.47967 0.48329 0.49492 0.51250 0.52036 Eigenvalues --- 0.52447 0.53855 0.54255 0.56239 0.59206 Eigenvalues --- 0.63208 0.67826 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.25640299D-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= 2.19704232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 -0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00001 0.00001 -1.56632 D15 2.57043 0.00000 0.00000 0.00001 0.00001 2.57044 D16 0.53113 0.00000 0.00000 0.00001 0.00001 0.53114 D17 1.54005 0.00000 0.00000 0.00001 0.00001 1.54006 D18 -0.60638 0.00000 0.00000 0.00001 0.00001 -0.60636 D19 -2.64568 0.00000 0.00000 0.00002 0.00002 -2.64566 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 0.00000 0.00000 0.00001 0.00001 0.91814 D31 3.03379 0.00000 0.00000 0.00000 0.00000 3.03379 D32 -1.13545 -0.00000 0.00000 0.00000 0.00000 -1.13545 D33 3.04830 0.00000 0.00000 0.00000 0.00000 3.04831 D34 -1.11923 0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 -0.00000 0.00000 0.00000 0.00000 0.99472 D36 -1.14767 0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08193 -0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 -0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 0.00000 0.00000 0.00000 0.00000 1.01136 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 -0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36132 -0.00000 0.00000 -0.00000 -0.00000 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00000 -0.00000 -0.80829 D65 -1.77117 -0.00000 0.00000 -0.00000 -0.00000 -1.77117 D66 1.34241 -0.00000 0.00000 -0.00000 -0.00000 1.34241 D67 0.30103 -0.00000 0.00000 -0.00000 -0.00000 0.30102 D68 -2.86858 0.00000 0.00000 -0.00000 -0.00000 -2.86858 D69 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D70 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02292 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86904 -0.00000 0.00000 -0.00001 -0.00001 2.86902 D74 -0.27415 -0.00000 0.00000 -0.00002 -0.00002 -0.27416 D75 -0.28887 -0.00000 0.00000 -0.00002 -0.00002 -0.28888 D76 2.85113 -0.00000 0.00000 -0.00002 -0.00002 2.85112 D77 3.12941 -0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11181 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.037802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964716 7.977470 6.695198 2 9 0 -2.003128 10.812767 2.790484 3 9 0 2.382342 9.359622 -0.049468 4 8 0 1.084529 8.430854 4.470818 5 7 0 1.112609 11.208238 5.094551 6 7 0 2.114123 10.936103 5.958477 7 7 0 2.699022 12.629235 4.575610 8 7 0 -0.487527 7.380557 6.491536 9 7 0 3.764019 4.202890 11.977353 10 6 0 3.038405 11.812940 5.606693 11 6 0 1.479345 12.215173 4.279705 12 6 0 -0.110890 10.438686 5.110347 13 6 0 -0.054230 9.196518 4.177880 14 6 0 -1.351265 8.341292 4.376551 15 6 0 -1.364425 7.115299 3.453922 16 6 0 -1.472842 7.893719 5.807506 17 6 0 -2.182965 7.278232 8.052159 18 6 0 -0.862868 7.032151 7.771471 19 6 0 2.980632 4.685569 11.266067 20 6 0 0.124826 6.437175 8.682566 21 6 0 -0.109506 6.367916 10.064138 22 6 0 0.820640 5.792470 10.914129 23 6 0 2.016762 5.277905 10.392550 24 6 0 2.266448 5.349236 9.015127 25 6 0 1.326675 5.924061 8.173671 26 6 0 0.066395 9.648061 2.726279 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294981 9.718864 0.653795 29 6 0 0.327568 10.500707 0.041346 30 6 0 -0.791196 10.863459 0.784797 31 6 0 -0.900686 10.436254 2.098349 32 1 0 3.989771 11.868487 6.118710 33 1 0 0.834723 12.611528 3.507635 34 1 0 0.911039 7.992843 5.326940 35 1 0 -2.211544 8.973722 4.140459 36 1 0 -2.733150 7.070308 8.958605 37 1 0 -1.019369 6.782840 10.485361 38 1 0 0.631904 5.746199 11.981250 39 1 0 3.191830 4.951973 8.611896 40 1 0 1.515531 5.972930 7.107174 41 1 0 1.958840 8.682248 2.414588 42 1 0 0.449153 10.815770 -0.988877 43 1 0 -1.580376 11.473008 0.358544 44 1 0 -0.939878 11.090001 4.828558 45 1 0 -0.258182 10.114523 6.141990 46 1 0 -0.481605 6.497543 3.633676 47 1 0 -2.257018 6.511265 3.636145 48 1 0 -1.367276 7.422569 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920402 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442840 3.895246 5.611643 2.846699 0.000000 6 N 5.923755 5.196456 6.217125 3.090221 1.350354 7 N 7.629515 5.347564 5.672918 4.499330 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377573 9 N 9.350106 12.702323 13.158470 9.022383 10.172405 10 C 7.206465 5.860753 6.200108 4.067720 2.082461 11 C 6.598668 4.038829 5.264154 3.809656 1.346250 12 C 4.088235 3.016997 5.831319 2.422687 1.445478 13 C 4.036570 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716200 3.810428 5.599017 2.960090 5.057619 16 C 1.738016 4.231367 7.163481 2.935199 4.263672 17 C 1.715054 6.341175 9.529458 4.983077 5.920574 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585160 12.257490 7.987351 9.171822 20 C 3.983391 7.641376 9.480796 4.757584 6.050835 21 C 4.700281 8.732042 10.837188 6.080021 7.044080 22 C 6.074745 9.958447 11.634601 6.967565 7.955078 23 C 6.765588 10.226712 11.217389 6.773260 8.003445 24 C 6.297202 9.318027 9.912795 5.616408 7.143540 25 C 4.981807 7.997859 8.974271 4.478143 6.119586 26 C 5.266006 2.375624 3.626511 2.358306 3.022818 27 C 6.424584 3.625135 2.348262 2.648241 3.667492 28 C 7.594473 4.079165 1.343870 4.033972 4.687410 29 C 7.840893 3.617635 2.352110 4.947475 5.162536 30 C 6.927190 2.343956 3.609552 4.798194 4.724122 31 C 5.606858 1.355062 4.068234 3.686641 3.691415 32 H 7.989821 6.935883 6.850157 4.793047 3.124562 33 H 6.787546 3.435585 5.061916 4.297460 2.136527 34 H 4.110212 4.783090 5.739214 0.977188 3.230077 35 H 2.843673 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251528 10.609175 6.046982 6.844212 37 H 4.424574 8.741809 11.366357 6.581570 7.293169 38 H 6.771749 10.820522 12.683022 7.988669 8.802929 39 H 7.122529 9.758347 9.752019 5.804469 7.472331 40 H 4.925497 7.378266 7.964834 3.630086 5.623295 41 H 6.562144 4.514155 2.590321 2.248489 3.778747 42 H 8.874427 4.505248 2.596166 5.991644 6.132072 43 H 7.368064 2.555185 4.509546 5.767774 5.454543 44 H 4.155980 2.315406 6.150324 3.361141 2.073026 45 H 3.492615 3.842522 6.773211 2.725881 2.042647 46 H 4.210574 4.652652 5.473504 2.625124 5.183274 47 H 3.465313 4.391187 6.574233 3.943024 5.961786 48 H 4.611170 3.470751 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437865 6.432223 0.000000 9 N 9.180695 11.266024 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951114 0.000000 11 C 2.203915 1.321597 5.668712 11.343288 2.086470 12 C 2.432577 3.602783 3.376639 10.052653 3.471741 13 C 3.301278 4.418385 2.972956 10.017341 4.295528 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742093 6.940696 3.172760 10.364937 6.788752 16 C 4.705870 6.430173 1.304637 8.894602 5.979295 17 C 6.019011 8.034514 2.306626 7.760895 7.335297 18 C 5.233571 7.363962 1.378587 6.863107 6.539276 19 C 8.245636 10.389579 6.487468 1.163013 9.101169 20 C 5.623016 7.863534 2.462835 5.393642 6.844617 21 C 6.532175 8.787256 3.732536 4.832382 7.708855 22 C 7.258687 9.510336 4.877771 3.510083 8.326669 23 C 7.189276 9.399166 5.090238 2.592327 8.164244 24 C 6.370196 8.537846 4.251959 3.511639 7.347981 25 C 5.536039 7.732318 2.870939 4.834363 6.648180 26 C 4.037245 4.386131 4.430075 11.353619 4.670796 27 C 4.414875 4.498185 5.186820 11.521176 4.799494 28 C 5.503846 5.081557 6.536378 12.835306 5.652953 29 C 6.196273 5.542019 7.211427 13.926233 6.328008 30 C 5.934065 5.447004 6.692510 13.798060 6.230413 31 C 4.923364 4.889160 5.367316 12.578116 5.451622 32 H 2.100731 2.150797 6.350332 9.650701 1.081825 33 H 3.232730 2.148603 6.165636 12.289104 3.146427 34 H 3.241763 5.025685 1.920200 8.168918 4.381448 35 H 5.086013 6.137246 3.322344 10.949205 6.145971 36 H 6.887757 8.923049 3.350449 7.716743 8.187718 37 H 6.896452 9.106697 4.073176 5.635865 8.097459 38 H 8.087390 10.319528 5.836199 3.491699 9.123134 39 H 6.634146 8.687624 4.891995 3.494971 7.491840 40 H 5.129416 7.219132 2.524415 5.648661 6.219028 41 H 4.202752 4.560327 4.929565 10.713066 4.599590 42 H 7.145092 6.270094 8.284602 14.927881 7.155426 43 H 6.730293 6.118313 7.453594 14.711012 6.999411 44 H 3.259958 3.959143 4.090244 10.984726 4.117629 45 H 2.517241 4.185974 2.765746 9.229136 3.746818 46 H 5.642989 6.971462 2.991172 9.638864 6.673584 47 H 6.639224 7.929343 3.469874 10.543112 7.748053 48 H 6.090163 6.953730 4.180071 11.327868 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387403 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897259 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969479 2.522980 1.504239 2.481340 17 C 7.212303 4.789178 4.818856 3.915598 4.673364 18 C 6.673988 4.387657 4.272268 3.671221 4.347379 19 C 10.380658 8.974896 8.933166 8.921607 9.263516 20 C 7.389531 5.369208 5.285663 4.934194 5.478726 21 C 8.377024 6.411803 6.530856 6.146936 6.769665 22 C 9.257461 7.492593 7.598026 7.345311 7.885371 23 C 9.261824 7.685196 7.633260 7.544547 7.934293 24 C 8.377640 6.841165 6.601976 6.599745 6.872352 25 C 7.400296 5.642020 5.346234 5.237603 5.562113 26 C 3.316569 2.517995 1.524988 2.537874 2.998598 27 C 3.738427 3.586334 2.534190 3.623005 3.665292 28 C 4.405993 4.728158 3.809514 4.770664 4.657435 29 C 4.714836 5.088307 4.354032 5.125969 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636973 31 C 3.686112 3.113827 2.564738 3.127634 3.616818 32 H 3.131193 4.458312 5.221128 6.633467 7.639457 33 H 1.081077 2.860788 3.591901 4.875292 5.920106 34 H 4.387225 2.659586 1.923776 2.478442 3.075063 35 H 4.914169 2.738531 2.169111 1.093521 2.154688 36 H 8.130613 5.747287 5.878156 4.951790 5.672475 37 H 8.617656 6.563636 6.822144 6.313199 7.047747 38 H 10.093542 8.353471 8.559677 8.276407 8.864259 39 H 8.628706 7.298824 6.943599 7.075686 7.214162 40 H 6.852846 5.155147 4.629950 4.613454 4.790136 41 H 4.023697 3.825699 2.725091 3.862945 3.818328 42 H 5.547755 6.136479 5.437900 6.176760 6.059786 43 H 5.028738 5.080241 4.700942 5.099463 5.349544 44 H 2.723948 1.091256 2.189299 2.815840 4.227070 45 H 3.301490 1.091359 2.177626 2.730559 4.176700 46 H 6.078979 4.224997 2.786266 2.169696 1.092385 47 H 6.849025 4.712088 3.515158 2.172001 1.093063 48 H 5.880959 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248256 5.758513 10.297917 6.766872 27 C 4.873190 7.238630 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865741 8.752138 29 C 6.579245 8.992233 8.555867 12.917003 9.551130 30 C 5.874658 8.222251 7.968543 12.737741 9.099771 31 C 4.533177 6.860408 6.616167 11.497046 7.771501 32 H 6.762823 7.931667 7.047685 8.894266 7.142150 33 H 5.733409 7.629101 7.224372 11.296859 8.087428 34 H 2.433857 4.184537 3.169449 7.105949 3.781331 35 H 2.119229 4.263437 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742234 2.729808 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934540 10.621398 43 H 6.520281 8.783562 8.671074 13.632542 9.877078 44 H 3.385057 5.144556 5.013265 9.890839 6.134800 45 H 2.553282 3.924039 3.538625 8.137544 4.485990 46 H 2.767200 4.798655 4.189572 8.574598 5.085538 47 H 2.690895 4.482733 4.394986 9.433020 5.580774 48 H 3.436289 5.707286 5.403941 10.242488 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081594 9.037362 7.929044 6.717929 27 C 8.704109 9.612663 9.368726 8.147031 7.061731 28 C 10.087418 10.996183 10.727835 9.484159 8.423187 29 C 10.850224 11.858669 11.716590 10.527377 9.385021 30 C 10.333479 11.441867 11.462634 10.367940 9.136657 31 C 8.979484 10.111660 10.193814 9.151520 7.888635 32 H 7.913707 8.364055 8.099028 7.338918 6.830165 33 H 9.102856 10.067567 10.128243 9.226223 8.169218 34 H 5.111061 6.005539 5.852685 4.735876 3.543514 35 H 6.804319 8.074473 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674145 7.400723 6.416718 42 H 11.927475 12.924902 12.753911 11.544074 10.423587 43 H 11.064537 12.225129 12.328828 11.279853 10.015886 44 H 7.099219 8.258174 8.572059 7.795145 6.558505 45 H 5.426086 6.528193 6.829019 6.110371 4.919296 46 H 6.442523 7.429534 7.308333 6.150644 4.920398 47 H 6.778750 7.934589 8.089214 7.123588 5.811782 48 H 7.832750 8.935562 8.935735 7.822556 6.540407 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641964 5.633944 6.461274 7.226127 7.233143 33 H 3.159586 3.675742 4.089467 4.089979 3.621216 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764713 4.042672 5.000778 5.057816 4.104748 36 H 7.302339 8.314802 9.602633 10.032605 9.217935 37 H 8.342166 9.147956 10.518372 11.167553 10.526370 38 H 10.059762 10.636393 12.022187 12.855322 12.392422 39 H 8.152428 8.185677 9.468509 10.604093 10.586484 40 H 5.899053 6.126395 7.465037 8.475728 8.319298 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990155 4.929833 4.987092 4.052830 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654139 4.734223 5.439203 5.222373 47 H 4.008190 4.727356 5.639131 5.959724 5.405591 48 H 2.666692 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490852 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012595 4.964669 0.000000 35 H 2.833295 7.123864 4.786840 3.481434 0.000000 36 H 7.858157 8.734140 8.552655 5.226871 5.206687 37 H 9.148962 8.367971 9.279005 5.639140 6.817553 38 H 11.046139 9.117404 10.907613 7.028882 8.943160 39 H 9.447345 7.395327 9.501485 5.023927 8.084842 40 H 7.130758 6.469662 7.582293 2.759474 5.630031 41 H 3.369485 5.291249 4.230559 3.170955 4.522796 42 H 3.390732 8.010117 4.857163 6.933383 6.064861 43 H 2.136296 8.022621 4.128644 6.557717 4.576864 44 H 2.807661 5.154801 2.684974 3.642344 2.563055 45 H 4.106989 4.595872 3.790686 2.555955 3.020459 46 H 4.248094 7.417253 6.255351 2.653775 3.062839 47 H 4.428317 8.595657 6.840218 3.884642 2.513980 48 H 3.065000 7.890089 5.743624 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809930 10.094660 7.337700 5.436662 42 H 11.095402 12.250683 13.926886 11.579345 9.494014 43 H 9.730042 11.174294 13.144498 11.550570 9.240104 44 H 6.035815 7.110372 9.065745 8.310238 6.116008 45 H 4.829703 5.526698 7.346527 6.682435 4.607649 46 H 5.809680 6.878675 8.454964 6.376958 4.040911 47 H 5.372878 6.965435 8.864084 7.541845 5.154607 48 H 6.703389 8.112803 9.925000 8.087710 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987249 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494980 6.393856 6.057148 4.767435 4.407278 47 H 4.896818 6.873351 5.984932 4.911368 4.822662 48 H 3.556674 5.131638 4.543204 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496417515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2458 1407. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 0.000000069 -0.000000105 2 9 0.000000226 0.000000692 0.000000386 3 9 0.000000122 0.000000791 0.000000165 4 8 0.000000012 0.000000110 0.000000011 5 7 0.000000274 -0.000000041 0.000000547 6 7 0.000000148 -0.000000181 0.000000366 7 7 0.000000493 -0.000000011 0.000000706 8 7 -0.000000100 -0.000000136 -0.000000175 9 7 -0.000000454 -0.000001452 -0.000000768 10 6 0.000000254 -0.000000305 0.000000681 11 6 0.000000273 0.000000033 0.000000677 12 6 0.000000183 0.000000147 0.000000345 13 6 0.000000041 0.000000259 0.000000126 14 6 -0.000000031 0.000000361 -0.000000067 15 6 -0.000000107 0.000000518 -0.000000263 16 6 -0.000000009 0.000000068 -0.000000064 17 6 -0.000000126 -0.000000260 -0.000000215 18 6 -0.000000124 -0.000000250 -0.000000396 19 6 -0.000000240 -0.000001356 -0.000000538 20 6 -0.000000230 -0.000000559 -0.000000385 21 6 -0.000000236 -0.000000783 -0.000000395 22 6 -0.000000399 -0.000000984 -0.000000434 23 6 -0.000000359 -0.000001006 -0.000000617 24 6 -0.000000262 -0.000000800 -0.000000642 25 6 -0.000000294 -0.000000535 -0.000000480 26 6 0.000000098 0.000000507 0.000000227 27 6 0.000000096 0.000000543 0.000000147 28 6 0.000000131 0.000000793 0.000000195 29 6 0.000000198 0.000000960 0.000000373 30 6 0.000000253 0.000000928 0.000000412 31 6 0.000000199 0.000000715 0.000000317 32 1 0.000000300 -0.000000434 0.000000618 33 1 0.000000365 0.000000318 0.000000703 34 1 -0.000000029 -0.000000031 -0.000000126 35 1 0.000000044 0.000000450 0.000000068 36 1 -0.000000170 -0.000000341 -0.000000296 37 1 -0.000000185 -0.000000802 -0.000000317 38 1 -0.000000293 -0.000001209 -0.000000480 39 1 -0.000000313 -0.000000808 -0.000000613 40 1 -0.000000223 -0.000000386 -0.000000432 41 1 0.000000047 0.000000384 0.000000046 42 1 0.000000248 0.000001140 0.000000414 43 1 0.000000308 0.000001078 0.000000514 44 1 0.000000233 0.000000231 0.000000469 45 1 0.000000147 -0.000000076 0.000000248 46 1 -0.000000166 0.000000395 -0.000000363 47 1 -0.000000167 0.000000559 -0.000000376 48 1 -0.000000079 0.000000698 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000033 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 DE= -1.09D-11 DEPred=-4.04D-12 R= 2.70D+00 Trust test= 2.70D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00241 0.00315 0.00387 0.00544 Eigenvalues --- 0.00802 0.00939 0.01316 0.01467 0.01630 Eigenvalues --- 0.01795 0.01904 0.02044 0.02067 0.02074 Eigenvalues --- 0.02129 0.02140 0.02155 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02243 0.02256 0.02270 0.02293 0.02424 Eigenvalues --- 0.02444 0.02489 0.03104 0.04585 0.04695 Eigenvalues --- 0.04891 0.05157 0.05480 0.05548 0.05587 Eigenvalues --- 0.05927 0.05994 0.06203 0.06671 0.07247 Eigenvalues --- 0.07310 0.08450 0.08644 0.09802 0.12532 Eigenvalues --- 0.15049 0.15414 0.15768 0.15930 0.15942 Eigenvalues --- 0.15995 0.16002 0.16004 0.16010 0.16017 Eigenvalues --- 0.16020 0.16137 0.16173 0.16862 0.18457 Eigenvalues --- 0.19142 0.19290 0.20712 0.21765 0.22032 Eigenvalues --- 0.22229 0.22654 0.22971 0.23364 0.23698 Eigenvalues --- 0.23984 0.24572 0.24670 0.24771 0.24979 Eigenvalues --- 0.25035 0.25171 0.25817 0.25923 0.27053 Eigenvalues --- 0.27136 0.28238 0.29318 0.29441 0.30983 Eigenvalues --- 0.32375 0.33581 0.34450 0.34479 0.34532 Eigenvalues --- 0.34680 0.34706 0.34797 0.34846 0.35343 Eigenvalues --- 0.35414 0.35441 0.35455 0.35498 0.35514 Eigenvalues --- 0.35710 0.35935 0.35981 0.36428 0.36691 Eigenvalues --- 0.39239 0.40415 0.40989 0.41825 0.42315 Eigenvalues --- 0.43152 0.43939 0.45364 0.45582 0.46436 Eigenvalues --- 0.46746 0.46859 0.46878 0.47527 0.47548 Eigenvalues --- 0.47965 0.48327 0.49507 0.51228 0.52045 Eigenvalues --- 0.52367 0.53826 0.54288 0.56240 0.59240 Eigenvalues --- 0.63329 0.67836 1.26026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.26392982D-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= 2.13933996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 -0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 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0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.154731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977466 6.695198 2 9 0 -2.003128 10.812775 2.790485 3 9 0 2.382332 9.359609 -0.049472 4 8 0 1.084526 8.430858 4.470819 5 7 0 1.112615 11.208236 5.094551 6 7 0 2.114116 10.936107 5.958493 7 7 0 2.699046 12.629210 4.575605 8 7 0 -0.487528 7.380563 6.491538 9 7 0 3.764026 4.202900 11.977352 10 6 0 3.038409 11.812931 5.606706 11 6 0 1.479369 12.215154 4.279692 12 6 0 -0.110889 10.438692 5.110345 13 6 0 -0.054233 9.196522 4.177880 14 6 0 -1.351268 8.341298 4.376554 15 6 0 -1.364432 7.115306 3.453924 16 6 0 -1.472844 7.893724 5.807508 17 6 0 -2.182968 7.278226 8.052158 18 6 0 -0.862869 7.032151 7.771472 19 6 0 2.980638 4.685577 11.266067 20 6 0 0.124825 6.437177 8.682566 21 6 0 -0.109520 6.367887 10.064135 22 6 0 0.820628 5.792443 10.914126 23 6 0 2.016765 5.277910 10.392550 24 6 0 2.266465 5.349271 9.015131 25 6 0 1.326690 5.924094 8.173676 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183167 9.291828 1.968384 28 6 0 1.294974 9.718857 0.653792 29 6 0 0.327562 10.500702 0.041343 30 6 0 -0.791200 10.863459 0.784796 31 6 0 -0.900688 10.436257 2.098349 32 1 0 3.989770 11.868478 6.118733 33 1 0 0.834759 12.611501 3.507607 34 1 0 0.911036 7.992847 5.326940 35 1 0 -2.211547 8.973729 4.140464 36 1 0 -2.733154 7.070299 8.958603 37 1 0 -1.019396 6.782784 10.485356 38 1 0 0.631880 5.746148 11.981244 39 1 0 3.191859 4.952034 8.611902 40 1 0 1.515558 5.972986 7.107181 41 1 0 1.958832 8.682242 2.414586 42 1 0 0.449146 10.815762 -0.988881 43 1 0 -1.580378 11.473010 0.358543 44 1 0 -0.939874 11.090011 4.828554 45 1 0 -0.258184 10.114530 6.141988 46 1 0 -0.481614 6.497547 3.633677 47 1 0 -2.257026 6.511273 3.636149 48 1 0 -1.367285 7.422576 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642178 4.246252 4.793737 0.000000 5 N 5.442848 3.895249 5.611647 2.846693 0.000000 6 N 5.923754 5.196459 6.217149 3.090227 1.350354 7 N 7.629524 5.347572 5.672912 4.499313 2.192085 8 N 2.556217 5.270191 7.411986 2.767269 4.377569 9 N 9.350107 12.702324 13.158466 9.022383 10.172397 10 C 7.206466 5.860760 6.200127 4.067716 2.082461 11 C 6.598681 4.038835 5.264138 3.809636 1.346250 12 C 4.088244 3.016995 5.831320 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716194 3.810428 5.599011 2.960093 5.057618 16 C 1.738015 4.231370 7.163479 2.935199 4.263672 17 C 1.715054 6.341181 9.529456 4.983078 5.920581 18 C 2.543572 6.356377 8.781546 4.079588 5.339300 19 C 8.190033 11.585161 12.257487 7.987350 9.171815 20 C 3.983391 7.641379 9.480794 4.757584 6.050834 21 C 4.700281 8.732054 10.837194 6.080031 7.044100 22 C 6.074745 9.958457 11.634607 6.967573 7.955093 23 C 6.765589 10.226713 11.217386 6.773260 8.003440 24 C 6.297204 9.318021 9.912783 5.616398 7.143513 25 C 4.981809 7.997851 8.974258 4.478131 6.119558 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033971 4.687414 29 C 7.840894 3.617635 2.352110 4.947475 5.162541 30 C 6.927193 2.343956 3.609553 4.798194 4.724127 31 C 5.606862 1.355061 4.068234 3.686640 3.691418 32 H 7.989819 6.935890 6.850185 4.793046 3.124563 33 H 6.787566 3.435591 5.061877 4.297433 2.136527 34 H 4.110212 4.783090 5.739212 0.977187 3.230072 35 H 2.843673 2.290845 6.229622 3.356775 4.117445 36 H 2.449403 7.251534 10.609173 6.046983 6.844220 37 H 4.424573 8.741830 11.366371 6.581588 7.293207 38 H 6.771749 10.820537 12.683032 7.988682 8.802956 39 H 7.122531 9.758333 9.751998 5.804450 7.472288 40 H 4.925500 7.378250 7.964811 3.630059 5.623245 41 H 6.562142 4.514155 2.590321 2.248488 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132077 43 H 7.368069 2.555185 4.509547 5.767774 5.454548 44 H 4.155996 2.315404 6.150324 3.361141 2.073027 45 H 3.492624 3.842518 6.773213 2.725881 2.042646 46 H 4.210568 4.652652 5.473498 2.625127 5.183272 47 H 3.465304 4.391188 6.574228 3.943026 5.961785 48 H 4.611165 3.470750 4.882385 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432212 0.000000 9 N 9.180683 11.266000 7.633309 0.000000 10 C 1.321701 1.358179 5.732455 9.951091 0.000000 11 C 2.203915 1.321597 5.668705 11.343273 2.086470 12 C 2.432576 3.602784 3.376641 10.052654 3.471741 13 C 3.301284 4.418379 2.972956 10.017341 4.295529 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742098 6.940689 3.172762 10.364941 6.788753 16 C 4.705866 6.430170 1.304637 8.894602 5.979290 17 C 6.019008 8.034520 2.306626 7.760896 7.335296 18 C 5.233565 7.363957 1.378587 6.863107 6.539269 19 C 8.245624 10.389557 6.487468 1.163013 9.101147 20 C 5.623009 7.863525 2.462836 5.393643 6.844605 21 C 6.532188 8.787273 3.732539 4.832383 7.708867 22 C 7.258697 9.510346 4.877773 3.510084 8.326676 23 C 7.189265 9.399148 5.090238 2.592328 8.164224 24 C 6.370163 8.537800 4.251957 3.511639 7.347935 25 C 5.536005 7.732274 2.870936 4.834363 6.648136 26 C 4.037258 4.386129 4.430074 11.353618 4.670804 27 C 4.414895 4.498178 5.186818 11.521174 4.799507 28 C 5.503867 5.081554 6.536376 12.835303 5.652970 29 C 6.196291 5.542022 7.211426 13.926231 6.328025 30 C 5.934078 5.447011 6.692510 13.798059 6.230427 31 C 4.923374 4.889164 5.367316 12.578116 5.451632 32 H 2.100731 2.150797 6.350320 9.650672 1.081825 33 H 3.232730 2.148603 6.165630 12.289090 3.146427 34 H 3.241765 5.025669 1.920199 8.168919 4.381441 35 H 5.086012 6.137248 3.322344 10.949205 6.145972 36 H 6.887754 8.923058 3.350449 7.716746 8.187717 37 H 6.896483 9.106738 4.073181 5.635865 8.097493 38 H 8.087411 10.319555 5.836202 3.491699 9.123156 39 H 6.634097 8.687554 4.891992 3.494972 7.491773 40 H 5.129359 7.219061 2.524409 5.648661 6.218960 41 H 4.202773 4.560316 4.929562 10.713063 4.599601 42 H 7.145111 6.270099 8.284601 14.927879 7.155445 43 H 6.730304 6.118323 7.453595 14.711012 6.999425 44 H 3.259955 3.959148 4.090250 10.984730 4.117629 45 H 2.517234 4.185974 2.765748 9.229139 3.746814 46 H 5.642996 6.971450 2.991174 9.638868 6.673583 47 H 6.639226 7.929337 3.469876 10.543117 7.748052 48 H 6.090171 6.953724 4.180072 11.327871 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387394 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897250 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969482 2.522980 1.504239 2.481340 17 C 7.212313 4.789187 4.818858 3.915598 4.673360 18 C 6.673988 4.387663 4.272270 3.671221 4.347378 19 C 10.380644 8.974897 8.933166 8.921608 9.263519 20 C 7.389527 5.369213 5.285664 4.934194 5.478727 21 C 8.377045 6.411824 6.530867 6.146939 6.769662 22 C 9.257476 7.492611 7.598035 7.345314 7.885370 23 C 9.261813 7.685198 7.633261 7.544548 7.934295 24 C 8.377604 6.841152 6.601967 6.599743 6.872358 25 C 7.400261 5.642005 5.346224 5.237601 5.562119 26 C 3.316559 2.517995 1.524987 2.537873 2.998596 27 C 3.738411 3.586335 2.534190 3.623003 3.665288 28 C 4.405980 4.728159 3.809514 4.770663 4.657431 29 C 4.714829 5.088307 4.354032 5.125968 5.096024 30 C 4.381423 4.399276 3.851600 4.424444 4.636971 31 C 3.686110 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591887 4.875287 5.920092 34 H 4.387210 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738531 2.169111 1.093521 2.154688 36 H 8.130626 5.747298 5.878159 4.951789 5.672470 37 H 8.617699 6.563672 6.822164 6.313206 7.047741 38 H 10.093571 8.353497 8.559691 8.276411 8.864256 39 H 8.628649 7.298799 6.943583 7.075683 7.214171 40 H 6.852786 5.155115 4.629928 4.613450 4.790148 41 H 4.023677 3.825700 2.725091 3.862943 3.818324 42 H 5.547749 6.136479 5.437899 6.176759 6.059782 43 H 5.028741 5.080240 4.700942 5.099463 5.349543 44 H 2.723955 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091358 2.177625 2.730557 4.176700 46 H 6.078966 4.224999 2.786267 2.169697 1.092385 47 H 6.849019 4.712089 3.515158 2.172001 1.093063 48 H 5.880949 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297916 6.766873 27 C 4.873189 7.238630 6.555015 10.530686 7.372202 28 C 6.128028 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917001 9.551130 30 C 5.874658 8.222254 7.968544 12.737740 9.099773 31 C 4.533178 6.860411 6.616169 11.497046 7.771502 32 H 6.762816 7.931660 7.047674 8.894237 7.142133 33 H 5.733411 7.629118 7.224377 11.296847 8.087428 34 H 2.433856 4.184538 3.169450 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829292 2.742229 2.729809 4.583455 2.163039 38 H 6.867092 5.070340 4.648684 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034318 2.687010 4.593497 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385065 5.144571 5.013275 9.890843 6.134808 45 H 2.553284 3.924049 3.538633 8.137548 4.485996 46 H 2.767199 4.798650 4.189571 8.574602 5.085538 47 H 2.690894 4.482726 4.394984 9.433024 5.580774 48 H 3.436289 5.707282 5.403940 10.242491 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081603 9.037362 7.929034 6.717918 27 C 8.704117 9.612670 9.368724 8.147019 7.061719 28 C 10.087426 10.996189 10.727833 9.484148 8.423175 29 C 10.850233 11.858677 11.716589 10.527367 9.385011 30 C 10.333489 11.441875 11.462634 10.367931 9.136647 31 C 8.979495 10.111669 10.193815 9.151511 7.888626 32 H 7.913714 8.364057 8.099003 7.338866 6.830116 33 H 9.102880 10.067585 10.128234 9.226190 8.169186 34 H 5.111071 6.005547 5.852685 4.735867 3.543503 35 H 6.804323 8.074476 8.403945 7.546633 6.171401 36 H 2.932412 4.252805 5.275471 5.287847 4.290947 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255296 9.049233 8.674142 7.400711 6.416705 42 H 11.927483 12.924910 12.753909 11.544064 10.423576 43 H 11.064548 12.225138 12.328828 11.279844 10.015878 44 H 7.099243 8.258195 8.572065 7.795135 6.558495 45 H 5.426110 6.528213 6.829024 6.110360 4.919282 46 H 6.442519 7.429531 7.308336 6.150652 4.920406 47 H 6.778742 7.934583 8.089217 7.123599 5.811794 48 H 7.832749 8.935561 8.935737 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641977 5.633963 6.461299 7.226150 7.233161 33 H 3.159563 3.675707 4.089432 4.089952 3.621201 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104750 36 H 7.302341 8.314801 9.602633 10.032605 9.217938 37 H 8.342184 9.147972 10.518388 11.167570 10.526389 38 H 10.059776 10.636405 12.022199 12.855334 12.392436 39 H 8.152411 8.185658 9.468490 10.604075 10.586468 40 H 5.899032 6.126372 7.465015 8.475708 8.319280 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987090 4.052828 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324068 3.654135 4.734218 5.439199 5.222371 47 H 4.008189 4.727352 5.639127 5.959721 5.405588 48 H 2.666690 3.192149 3.927893 4.235057 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490865 0.000000 33 H 3.119211 4.162229 0.000000 34 H 4.435809 5.012590 4.964650 0.000000 35 H 2.833297 7.123865 4.786844 3.481434 0.000000 36 H 7.858161 8.734133 8.552676 5.226872 5.206687 37 H 9.148981 8.368000 9.279052 5.639156 6.817560 38 H 11.046153 9.117422 10.907646 7.028894 8.943164 39 H 9.447329 7.395252 9.501430 5.023910 8.084837 40 H 7.130739 6.469589 7.582236 2.759446 5.630025 41 H 3.369485 5.291268 4.230521 3.170954 4.522796 42 H 3.390732 8.010143 4.857137 6.933382 6.064862 43 H 2.136296 8.022639 4.128639 6.557717 4.576866 44 H 2.807659 5.154800 2.684987 3.642346 2.563059 45 H 4.106987 4.595866 3.790692 2.555958 3.020456 46 H 4.248093 7.417256 6.255331 2.653777 3.062839 47 H 4.428316 8.595658 6.840208 3.884643 2.513979 48 H 3.064998 7.890095 5.743606 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313138 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301827 4.959450 4.305412 0.000000 40 H 4.762710 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809944 10.094671 7.337679 5.436636 42 H 11.095403 12.250700 13.926899 11.579327 9.493995 43 H 9.730046 11.174313 13.144512 11.550555 9.240087 44 H 6.035830 7.110411 9.065774 8.310217 6.115982 45 H 4.829714 5.526737 7.346556 6.682413 4.607618 46 H 5.809674 6.878668 8.454959 6.376970 4.040927 47 H 5.372869 6.965421 8.864073 7.541863 5.154630 48 H 6.703384 8.112800 9.924998 8.087717 5.702604 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987248 4.531880 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494975 6.393852 6.057146 4.767438 4.407280 47 H 4.896814 6.873347 5.984930 4.911371 4.822661 48 H 3.556670 5.131634 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498222883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000018 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 2863 2403. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000055 -0.000000034 2 9 0.000000190 0.000000690 0.000000394 3 9 0.000000081 0.000000827 0.000000165 4 8 0.000000014 0.000000102 -0.000000217 5 7 0.000000124 -0.000000056 0.000000459 6 7 0.000000327 -0.000000244 0.000000582 7 7 0.000000218 -0.000000053 0.000000830 8 7 -0.000000176 -0.000000028 -0.000000323 9 7 -0.000000490 -0.000001429 -0.000000798 10 6 0.000000320 -0.000000320 0.000000449 11 6 0.000000464 0.000000198 0.000000698 12 6 0.000000249 0.000000042 0.000000310 13 6 0.000000133 0.000000345 0.000000158 14 6 0.000000057 0.000000239 -0.000000030 15 6 -0.000000145 0.000000504 -0.000000236 16 6 -0.000000018 0.000000048 -0.000000169 17 6 -0.000000174 -0.000000182 -0.000000311 18 6 -0.000000192 -0.000000387 -0.000000084 19 6 -0.000000346 -0.000001301 -0.000000644 20 6 -0.000000184 -0.000000535 -0.000000357 21 6 -0.000000225 -0.000000790 -0.000000446 22 6 -0.000000187 -0.000001033 -0.000000555 23 6 -0.000000372 -0.000001007 -0.000000525 24 6 -0.000000394 -0.000000781 -0.000000549 25 6 -0.000000205 -0.000000593 -0.000000419 26 6 0.000000170 0.000000513 0.000000167 27 6 0.000000131 0.000000522 0.000000119 28 6 0.000000114 0.000000763 0.000000204 29 6 0.000000263 0.000000983 0.000000350 30 6 0.000000246 0.000000925 0.000000424 31 6 0.000000136 0.000000733 0.000000241 32 1 0.000000268 -0.000000441 0.000000616 33 1 0.000000373 0.000000304 0.000000730 34 1 -0.000000110 -0.000000065 0.000000111 35 1 0.000000070 0.000000517 0.000000054 36 1 -0.000000127 -0.000000373 -0.000000266 37 1 -0.000000193 -0.000000756 -0.000000309 38 1 -0.000000284 -0.000001185 -0.000000488 39 1 -0.000000338 -0.000000830 -0.000000603 40 1 -0.000000242 -0.000000419 -0.000000464 41 1 0.000000016 0.000000419 0.000000056 42 1 0.000000257 0.000001130 0.000000421 43 1 0.000000286 0.000001081 0.000000516 44 1 0.000000221 0.000000226 0.000000408 45 1 0.000000104 -0.000000025 0.000000339 46 1 -0.000000154 0.000000420 -0.000000367 47 1 -0.000000163 0.000000546 -0.000000386 48 1 -0.000000071 0.000000701 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001429 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000038 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= 1.73D-11 DEPred=-9.15D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00256 0.00305 0.00390 0.00483 Eigenvalues --- 0.00810 0.00944 0.01321 0.01459 0.01630 Eigenvalues --- 0.01795 0.01905 0.02044 0.02067 0.02074 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02232 Eigenvalues --- 0.02243 0.02256 0.02271 0.02296 0.02424 Eigenvalues --- 0.02445 0.02490 0.03104 0.04584 0.04702 Eigenvalues --- 0.04875 0.05154 0.05480 0.05555 0.05586 Eigenvalues --- 0.05853 0.06010 0.06209 0.06668 0.07220 Eigenvalues --- 0.07406 0.08445 0.08671 0.09809 0.12519 Eigenvalues --- 0.15025 0.15390 0.15808 0.15929 0.15941 Eigenvalues --- 0.15995 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16020 0.16137 0.16173 0.16842 0.18538 Eigenvalues --- 0.19180 0.19263 0.20676 0.21735 0.22039 Eigenvalues --- 0.22313 0.22680 0.22972 0.23360 0.23699 Eigenvalues --- 0.23983 0.24566 0.24671 0.24772 0.24977 Eigenvalues --- 0.25033 0.25172 0.25815 0.25965 0.27011 Eigenvalues --- 0.27132 0.28258 0.29326 0.29440 0.30975 Eigenvalues --- 0.32408 0.33606 0.34449 0.34476 0.34532 Eigenvalues --- 0.34685 0.34691 0.34793 0.34820 0.35342 Eigenvalues --- 0.35414 0.35443 0.35455 0.35498 0.35513 Eigenvalues --- 0.35710 0.35932 0.35982 0.36420 0.36708 Eigenvalues --- 0.39265 0.40444 0.40927 0.41808 0.42318 Eigenvalues --- 0.43160 0.43978 0.45357 0.45607 0.46468 Eigenvalues --- 0.46756 0.46852 0.46952 0.47521 0.47553 Eigenvalues --- 0.47964 0.48326 0.49381 0.51245 0.52090 Eigenvalues --- 0.52426 0.53881 0.54301 0.56260 0.59199 Eigenvalues --- 0.63313 0.67849 1.26054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.11639731D-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= 2.16885081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.204661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977466 6.695197 2 9 0 -2.003128 10.812769 2.790485 3 9 0 2.382341 9.359621 -0.049468 4 8 0 1.084528 8.430852 4.470817 5 7 0 1.112611 11.208236 5.094552 6 7 0 2.114126 10.936099 5.958476 7 7 0 2.699024 12.629233 4.575611 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202896 11.977354 10 6 0 3.038408 11.812936 5.606691 11 6 0 1.479346 12.215173 4.279707 12 6 0 -0.110888 10.438685 5.110348 13 6 0 -0.054230 9.196518 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115300 3.453921 16 6 0 -1.472843 7.893718 5.807506 17 6 0 -2.182967 7.278228 8.052157 18 6 0 -0.862868 7.032150 7.771471 19 6 0 2.980634 4.685574 11.266068 20 6 0 0.124825 6.437176 8.682566 21 6 0 -0.109508 6.367914 10.064138 22 6 0 0.820639 5.792469 10.914129 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266450 5.349242 9.015128 25 6 0 1.326676 5.924065 8.173672 26 6 0 0.066394 9.648061 2.726279 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294981 9.718864 0.653795 29 6 0 0.327568 10.500708 0.041346 30 6 0 -0.791196 10.863460 0.784797 31 6 0 -0.900686 10.436255 2.098349 32 1 0 3.989775 11.868481 6.118707 33 1 0 0.834723 12.611529 3.507638 34 1 0 0.911038 7.992842 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733152 7.070303 8.958604 37 1 0 -1.019373 6.782834 10.485360 38 1 0 0.631901 5.746195 11.981250 39 1 0 3.191834 4.951982 8.611898 40 1 0 1.515535 5.972936 7.107175 41 1 0 1.958839 8.682247 2.414588 42 1 0 0.449153 10.815771 -0.988877 43 1 0 -1.580375 11.473010 0.358545 44 1 0 -0.939876 11.090001 4.828558 45 1 0 -0.258181 10.114521 6.141991 46 1 0 -0.481608 6.497543 3.633674 47 1 0 -2.257021 6.511266 3.636144 48 1 0 -1.367280 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642177 4.246253 4.793737 0.000000 5 N 5.442843 3.895246 5.611643 2.846699 0.000000 6 N 5.923759 5.196456 6.217122 3.090220 1.350354 7 N 7.629518 5.347564 5.672918 4.499331 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377572 9 N 9.350106 12.702322 13.158469 9.022382 10.172400 10 C 7.206468 5.860753 6.200106 4.067720 2.082461 11 C 6.598670 4.038829 5.264156 3.809657 1.346250 12 C 4.088238 3.016997 5.831319 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716198 3.810428 5.599017 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935199 4.263672 17 C 1.715054 6.341176 9.529458 4.983077 5.920576 18 C 2.543572 6.356374 8.781549 4.079587 5.339298 19 C 8.190032 11.585159 12.257489 7.987350 9.171818 20 C 3.983391 7.641376 9.480796 4.757583 6.050833 21 C 4.700281 8.732042 10.837188 6.080022 7.044081 22 C 6.074745 9.958447 11.634602 6.967565 7.955078 23 C 6.765588 10.226711 11.217388 6.773260 8.003442 24 C 6.297203 9.318026 9.912794 5.616406 7.143534 25 C 4.981807 7.997857 8.974269 4.478141 6.119580 26 C 5.266007 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687410 29 C 7.840894 3.617635 2.352110 4.947475 5.162536 30 C 6.927191 2.343956 3.609552 4.798194 4.724122 31 C 5.606860 1.355062 4.068234 3.686641 3.691415 32 H 7.989825 6.935883 6.850153 4.793046 3.124562 33 H 6.787549 3.435585 5.061920 4.297462 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230076 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449404 7.251529 10.609176 6.046982 6.844215 37 H 4.424573 8.741811 11.366359 6.581572 7.293172 38 H 6.771749 10.820522 12.683023 7.988670 8.802930 39 H 7.122529 9.758345 9.752016 5.804466 7.472322 40 H 4.925497 7.378264 7.964831 3.630082 5.623287 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132072 43 H 7.368066 2.555185 4.509546 5.767774 5.454543 44 H 4.155983 2.315406 6.150324 3.361141 2.073026 45 H 3.492619 3.842523 6.773211 2.725881 2.042647 46 H 4.210573 4.652651 5.473503 2.625124 5.183273 47 H 3.465311 4.391187 6.574234 3.943023 5.961786 48 H 4.611169 3.470750 4.882391 3.360703 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437863 6.432222 0.000000 9 N 9.180690 11.266018 7.633308 0.000000 10 C 1.321701 1.358178 5.732465 9.951109 0.000000 11 C 2.203915 1.321597 5.668711 11.343284 2.086470 12 C 2.432577 3.602783 3.376638 10.052649 3.471741 13 C 3.301277 4.418385 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364940 6.788752 16 C 4.705871 6.430174 1.304637 8.894602 5.979296 17 C 6.019014 8.034516 2.306626 7.760895 7.335300 18 C 5.233571 7.363962 1.378587 6.863107 6.539277 19 C 8.245631 10.389574 6.487468 1.163013 9.101164 20 C 5.623015 7.863533 2.462835 5.393642 6.844616 21 C 6.532176 8.787257 3.732537 4.832382 7.708857 22 C 7.258687 9.510336 4.877771 3.510083 8.326669 23 C 7.189272 9.399162 5.090238 2.592328 8.164239 24 C 6.370188 8.537839 4.251959 3.511639 7.347973 25 C 5.536032 7.732312 2.870938 4.834363 6.648173 26 C 4.037244 4.386132 4.430075 11.353618 4.670794 27 C 4.414873 4.498185 5.186820 11.521175 4.799493 28 C 5.503844 5.081557 6.536378 12.835305 5.652951 29 C 6.196271 5.542019 7.211426 13.926231 6.328006 30 C 5.934064 5.447004 6.692510 13.798059 6.230412 31 C 4.923364 4.889160 5.367316 12.578115 5.451621 32 H 2.100731 2.150797 6.350331 9.650694 1.081825 33 H 3.232730 2.148603 6.165635 12.289100 3.146427 34 H 3.241762 5.025685 1.920199 8.168918 4.381447 35 H 5.086012 6.137245 3.322344 10.949205 6.145971 36 H 6.887761 8.923052 3.350449 7.716743 8.187721 37 H 6.896456 9.106701 4.073176 5.635865 8.097464 38 H 8.087391 10.319529 5.836199 3.491699 9.123136 39 H 6.634135 8.687615 4.891995 3.494971 7.491828 40 H 5.129406 7.219123 2.524414 5.648661 6.219018 41 H 4.202749 4.560328 4.929565 10.713065 4.599588 42 H 7.145090 6.270094 8.284602 14.927880 7.155424 43 H 6.730293 6.118313 7.453594 14.711011 6.999411 44 H 3.259959 3.959143 4.090243 10.984723 4.117629 45 H 2.517242 4.185974 2.765744 9.229132 3.746819 46 H 5.642988 6.971462 2.991174 9.638867 6.673583 47 H 6.639223 7.929343 3.469875 10.543116 7.748052 48 H 6.090162 6.953731 4.180072 11.327870 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387404 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897259 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789179 4.818856 3.915598 4.673364 18 C 6.673987 4.387657 4.272268 3.671221 4.347380 19 C 10.380654 8.974892 8.933164 8.921607 9.263518 20 C 7.389529 5.369207 5.285662 4.934194 5.478727 21 C 8.377024 6.411803 6.530856 6.146936 6.769666 22 C 9.257461 7.492593 7.598026 7.345311 7.885372 23 C 9.261821 7.685193 7.633259 7.544547 7.934295 24 C 8.377634 6.841161 6.601974 6.599745 6.872354 25 C 7.400291 5.642015 5.346232 5.237603 5.562115 26 C 3.316570 2.517995 1.524988 2.537874 2.998598 27 C 3.738429 3.586334 2.534190 3.623005 3.665292 28 C 4.405995 4.728158 3.809514 4.770665 4.657435 29 C 4.714837 5.088307 4.354032 5.125970 5.096028 30 C 4.381425 4.399277 3.851600 4.424444 4.636973 31 C 3.686112 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221128 6.633467 7.639456 33 H 1.081077 2.860788 3.591903 4.875293 5.920108 34 H 4.387226 2.659586 1.923776 2.478442 3.075064 35 H 4.914169 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747289 5.878157 4.951790 5.672474 37 H 8.617658 6.563639 6.822146 6.313200 7.047747 38 H 10.093542 8.353472 8.559677 8.276407 8.864260 39 H 8.628698 7.298817 6.943596 7.075686 7.214166 40 H 6.852839 5.155141 4.629947 4.613454 4.790140 41 H 4.023698 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176761 6.059786 43 H 5.028739 5.080241 4.700942 5.099463 5.349544 44 H 2.723947 1.091256 2.189299 2.815840 4.227070 45 H 3.301490 1.091359 2.177626 2.730559 4.176700 46 H 6.078979 4.224997 2.786266 2.169696 1.092385 47 H 6.849026 4.712088 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297916 6.766872 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579246 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737740 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762824 7.931670 7.047686 8.894260 7.142149 33 H 5.733410 7.629102 7.224372 11.296855 8.087427 34 H 2.433857 4.184537 3.169449 7.105949 3.781330 35 H 2.119229 4.263437 4.332768 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408422 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632541 9.877078 44 H 3.385058 5.144558 5.013264 9.890835 6.134798 45 H 2.553283 3.924041 3.538625 8.137541 4.485988 46 H 2.767200 4.798654 4.189573 8.574602 5.085540 47 H 2.690895 4.482732 4.394986 9.433023 5.580775 48 H 3.436289 5.707286 5.403941 10.242490 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081594 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061729 28 C 10.087418 10.996183 10.727834 9.484157 8.423185 29 C 10.850225 11.858670 11.716589 10.527375 9.385020 30 C 10.333479 11.441867 11.462633 10.367938 9.136655 31 C 8.979485 10.111661 10.193813 9.151518 7.888634 32 H 7.913709 8.364055 8.099023 7.338909 6.830158 33 H 9.102856 10.067566 10.128240 9.226218 8.169214 34 H 5.111062 6.005539 5.852684 4.735874 3.543512 35 H 6.804319 8.074473 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275469 5.287842 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674144 7.400721 6.416716 42 H 11.927475 12.924903 12.753910 11.544073 10.423585 43 H 11.064538 12.225129 12.328827 11.279851 10.015885 44 H 7.099219 8.258174 8.572057 7.795140 6.558501 45 H 5.426086 6.528192 6.829016 6.110366 4.919291 46 H 6.442524 7.429536 7.308336 6.150647 4.920401 47 H 6.778750 7.934590 8.089216 7.123591 5.811785 48 H 7.832751 8.935563 8.935737 7.822559 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641963 5.633942 6.461272 7.226124 7.233142 33 H 3.159588 3.675746 4.089471 4.089982 3.621218 34 H 3.196342 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302339 8.314802 9.602634 10.032605 9.217936 37 H 8.342167 9.147958 10.518374 11.167554 10.526371 38 H 10.059763 10.636394 12.022188 12.855322 12.392423 39 H 8.152425 8.185674 9.468507 10.604090 10.586482 40 H 5.899050 6.126392 7.465034 8.475725 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412984 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654139 4.734222 5.439202 5.222372 47 H 4.008191 4.727356 5.639131 5.959725 5.405591 48 H 2.666693 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490851 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012594 4.964670 0.000000 35 H 2.833295 7.123864 4.786840 3.481434 0.000000 36 H 7.858158 8.734144 8.552657 5.226871 5.206688 37 H 9.148963 8.367977 9.279007 5.639141 6.817553 38 H 11.046140 9.117407 10.907614 7.028882 8.943160 39 H 9.447343 7.395314 9.501479 5.023924 8.084841 40 H 7.130755 6.469651 7.582287 2.759470 5.630030 41 H 3.369485 5.291246 4.230562 3.170955 4.522796 42 H 3.390732 8.010115 4.857166 6.933383 6.064861 43 H 2.136295 8.022620 4.128646 6.557717 4.576864 44 H 2.807661 5.154801 2.684973 3.642343 2.563055 45 H 4.106989 4.595872 3.790685 2.555955 3.020459 46 H 4.248094 7.417252 6.255353 2.653776 3.062839 47 H 4.428317 8.595657 6.840219 3.884643 2.513980 48 H 3.065000 7.890088 5.743626 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809931 10.094661 7.337697 5.436659 42 H 11.095403 12.250684 13.926887 11.579343 9.494012 43 H 9.730043 11.174295 13.144499 11.550568 9.240102 44 H 6.035817 7.110374 9.065745 8.310233 6.116003 45 H 4.829706 5.526700 7.346528 6.682429 4.607643 46 H 5.809680 6.878676 8.454966 6.376962 4.040916 47 H 5.372876 6.965435 8.864084 7.541850 5.154612 48 H 6.703388 8.112803 9.925001 8.087713 5.702598 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987249 4.531882 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494980 6.393855 6.057147 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911368 4.822662 48 H 3.556674 5.131638 4.543203 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496595830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000019 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3144 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2818 2697. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 0.000000093 -0.000000156 2 9 0.000000256 0.000000681 0.000000385 3 9 0.000000151 0.000000781 0.000000144 4 8 -0.000000007 0.000000095 0.000000085 5 7 0.000000426 -0.000000020 0.000000617 6 7 0.000000043 -0.000000136 0.000000252 7 7 0.000000590 0.000000060 0.000000655 8 7 -0.000000166 -0.000000114 -0.000000175 9 7 -0.000000394 -0.000001494 -0.000000712 10 6 0.000000230 -0.000000383 0.000000794 11 6 0.000000090 -0.000000069 0.000000657 12 6 0.000000189 0.000000195 0.000000364 13 6 0.000000018 0.000000248 0.000000070 14 6 -0.000000051 0.000000386 -0.000000062 15 6 -0.000000095 0.000000521 -0.000000275 16 6 0.000000058 0.000000055 -0.000000031 17 6 -0.000000127 -0.000000267 -0.000000184 18 6 -0.000000058 -0.000000247 -0.000000476 19 6 -0.000000530 -0.000001170 -0.000000798 20 6 -0.000000224 -0.000000568 -0.000000390 21 6 -0.000000220 -0.000000797 -0.000000319 22 6 -0.000000244 -0.000001055 -0.000000480 23 6 -0.000000249 -0.000001074 -0.000000543 24 6 -0.000000275 -0.000000817 -0.000000452 25 6 -0.000000244 -0.000000560 -0.000000483 26 6 0.000000090 0.000000516 0.000000196 27 6 0.000000038 0.000000565 0.000000197 28 6 0.000000149 0.000000769 0.000000243 29 6 0.000000191 0.000000971 0.000000337 30 6 0.000000215 0.000000941 0.000000438 31 6 0.000000251 0.000000662 0.000000388 32 1 0.000000328 -0.000000419 0.000000627 33 1 0.000000383 0.000000327 0.000000700 34 1 -0.000000009 -0.000000010 -0.000000176 35 1 0.000000046 0.000000434 0.000000067 36 1 -0.000000191 -0.000000346 -0.000000269 37 1 -0.000000204 -0.000000798 -0.000000323 38 1 -0.000000315 -0.000001197 -0.000000519 39 1 -0.000000356 -0.000000786 -0.000000628 40 1 -0.000000234 -0.000000380 -0.000000429 41 1 0.000000042 0.000000393 0.000000026 42 1 0.000000249 0.000001146 0.000000394 43 1 0.000000304 0.000001083 0.000000504 44 1 0.000000241 0.000000221 0.000000478 45 1 0.000000154 -0.000000080 0.000000209 46 1 -0.000000179 0.000000394 -0.000000368 47 1 -0.000000166 0.000000559 -0.000000377 48 1 -0.000000079 0.000000691 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000044 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 55 DE= -1.55D-11 DEPred=-8.20D-12 R= 1.88D+00 Trust test= 1.88D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00212 0.00238 0.00317 0.00387 0.00562 Eigenvalues --- 0.00801 0.00940 0.01310 0.01470 0.01631 Eigenvalues --- 0.01795 0.01904 0.02044 0.02067 0.02074 Eigenvalues --- 0.02129 0.02140 0.02155 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02244 0.02256 0.02271 0.02292 0.02426 Eigenvalues --- 0.02444 0.02490 0.03102 0.04588 0.04694 Eigenvalues --- 0.04901 0.05157 0.05475 0.05546 0.05588 Eigenvalues --- 0.05932 0.05990 0.06194 0.06667 0.07268 Eigenvalues --- 0.07306 0.08451 0.08653 0.09806 0.12545 Eigenvalues --- 0.15065 0.15407 0.15748 0.15930 0.15942 Eigenvalues --- 0.15995 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16020 0.16132 0.16175 0.16855 0.18416 Eigenvalues --- 0.19164 0.19275 0.20729 0.21748 0.22033 Eigenvalues --- 0.22210 0.22658 0.22972 0.23363 0.23695 Eigenvalues --- 0.23984 0.24553 0.24663 0.24774 0.24970 Eigenvalues --- 0.25033 0.25169 0.25819 0.25969 0.27051 Eigenvalues --- 0.27127 0.28245 0.29327 0.29482 0.30994 Eigenvalues --- 0.32397 0.33528 0.34450 0.34476 0.34530 Eigenvalues --- 0.34658 0.34696 0.34803 0.34830 0.35343 Eigenvalues --- 0.35414 0.35439 0.35455 0.35498 0.35515 Eigenvalues --- 0.35711 0.35935 0.35981 0.36414 0.36639 Eigenvalues --- 0.39275 0.40438 0.40863 0.41780 0.42320 Eigenvalues --- 0.43170 0.43862 0.45365 0.45692 0.46467 Eigenvalues --- 0.46755 0.46837 0.46883 0.47476 0.47552 Eigenvalues --- 0.47956 0.48282 0.49436 0.51215 0.52102 Eigenvalues --- 0.52364 0.53826 0.54334 0.56250 0.59260 Eigenvalues --- 0.63503 0.67821 1.26029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.28600975D-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= 2.12011989D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 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0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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0.01368 D29 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 -0.00000 0.00000 -0.00001 -0.00001 0.91813 D31 3.03379 -0.00000 0.00000 -0.00001 -0.00001 3.03378 D32 -1.13545 -0.00000 0.00000 -0.00001 -0.00001 -1.13546 D33 3.04831 -0.00000 0.00000 -0.00001 -0.00001 3.04830 D34 -1.11923 -0.00000 0.00000 -0.00001 -0.00001 -1.11924 D35 0.99472 -0.00000 0.00000 -0.00001 -0.00001 0.99471 D36 -1.14767 -0.00000 0.00000 -0.00001 -0.00001 -1.14767 D37 0.96798 0.00000 0.00000 -0.00001 -0.00001 0.96798 D38 3.08193 -0.00000 0.00000 -0.00000 -0.00000 3.08192 D39 -1.05376 0.00000 0.00000 -0.00000 -0.00000 -1.05377 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00674 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 -0.00000 0.00000 0.00000 0.00000 3.05315 D60 3.08550 0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 0.00000 0.00000 0.00000 0.00000 0.98859 D63 2.36132 0.00000 0.00000 0.00001 0.00001 2.36133 D64 -0.80828 0.00000 0.00000 0.00000 0.00000 -0.80828 D65 -1.77117 0.00000 0.00000 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3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 -0.00000 -0.00000 -3.11635 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.406023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977466 6.695199 2 9 0 -2.003129 10.812776 2.790485 3 9 0 2.382329 9.359606 -0.049474 4 8 0 1.084526 8.430861 4.470819 5 7 0 1.112616 11.208236 5.094551 6 7 0 2.114112 10.936110 5.958500 7 7 0 2.699054 12.629203 4.575605 8 7 0 -0.487527 7.380566 6.491539 9 7 0 3.764026 4.202900 11.977351 10 6 0 3.038409 11.812930 5.606713 11 6 0 1.479377 12.215149 4.279688 12 6 0 -0.110890 10.438695 5.110344 13 6 0 -0.054234 9.196525 4.177880 14 6 0 -1.351269 8.341300 4.376555 15 6 0 -1.364433 7.115307 3.453926 16 6 0 -1.472843 7.893726 5.807509 17 6 0 -2.182968 7.278226 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980638 4.685577 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109522 6.367880 10.064134 22 6 0 0.820625 5.792436 10.914124 23 6 0 2.016766 5.277910 10.392550 24 6 0 2.266469 5.349279 9.015131 25 6 0 1.326694 5.924102 8.173677 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183165 9.291827 1.968383 28 6 0 1.294971 9.718854 0.653790 29 6 0 0.327559 10.500699 0.041341 30 6 0 -0.791202 10.863457 0.784794 31 6 0 -0.900690 10.436257 2.098348 32 1 0 3.989767 11.868478 6.118745 33 1 0 0.834773 12.611492 3.507596 34 1 0 0.911036 7.992850 5.326940 35 1 0 -2.211548 8.973731 4.140465 36 1 0 -2.733153 7.070298 8.958603 37 1 0 -1.019401 6.782771 10.485355 38 1 0 0.631875 5.746135 11.981242 39 1 0 3.191866 4.952047 8.611904 40 1 0 1.515564 5.973000 7.107183 41 1 0 1.958830 8.682241 2.414585 42 1 0 0.449143 10.815758 -0.988883 43 1 0 -1.580380 11.473009 0.358541 44 1 0 -0.939873 11.090016 4.828551 45 1 0 -0.258186 10.114534 6.141986 46 1 0 -0.481615 6.497548 3.633678 47 1 0 -2.257028 6.511275 3.636151 48 1 0 -1.367286 7.422576 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717330 5.423035 0.000000 4 O 4.642178 4.246251 4.793737 0.000000 5 N 5.442849 3.895250 5.611649 2.846690 0.000000 6 N 5.923751 5.196460 6.217159 3.090229 1.350354 7 N 7.629526 5.347577 5.672913 4.499306 2.192085 8 N 2.556217 5.270192 7.411985 2.767269 4.377567 9 N 9.350107 12.702325 13.158466 9.022383 10.172397 10 C 7.206464 5.860764 6.200137 4.067715 2.082461 11 C 6.598684 4.038839 5.264133 3.809629 1.346250 12 C 4.088246 3.016993 5.831320 2.422686 1.445479 13 C 4.036573 2.887096 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879322 2.439262 3.847801 15 C 3.716192 3.810428 5.599010 2.960094 5.057617 16 C 1.738015 4.231370 7.163478 2.935199 4.263671 17 C 1.715054 6.341182 9.529455 4.983078 5.920582 18 C 2.543572 6.356378 8.781545 4.079588 5.339300 19 C 8.190033 11.585162 12.257487 7.987351 9.171815 20 C 3.983392 7.641380 9.480793 4.757585 6.050834 21 C 4.700281 8.732057 10.837196 6.080034 7.044106 22 C 6.074745 9.958460 11.634608 6.967576 7.955098 23 C 6.765589 10.226714 11.217385 6.773261 8.003440 24 C 6.297205 9.318020 9.912781 5.616397 7.143508 25 C 4.981809 7.997850 8.974255 4.478129 6.119553 26 C 5.266008 2.375623 3.626511 2.358306 3.022822 27 C 6.424584 3.625135 2.348262 2.648241 3.667496 28 C 7.594472 4.079165 1.343870 4.033972 4.687416 29 C 7.840894 3.617635 2.352110 4.947475 5.162543 30 C 6.927193 2.343956 3.609553 4.798193 4.724129 31 C 5.606863 1.355061 4.068234 3.686640 3.691420 32 H 7.989815 6.935894 6.850199 4.793046 3.124563 33 H 6.787573 3.435595 5.061862 4.297423 2.136527 34 H 4.110212 4.783089 5.739212 0.977187 3.230070 35 H 2.843673 2.290845 6.229622 3.356776 4.117446 36 H 2.449403 7.251535 10.609173 6.046983 6.844222 37 H 4.424572 8.741835 11.366375 6.581592 7.293217 38 H 6.771748 10.820541 12.683035 7.988685 8.802964 39 H 7.122531 9.758331 9.751994 5.804447 7.472279 40 H 4.925500 7.378246 7.964806 3.630054 5.623234 41 H 6.562141 4.514155 2.590320 2.248489 3.778750 42 H 8.874428 4.505248 2.596166 5.991644 6.132080 43 H 7.368069 2.555185 4.509547 5.767774 5.454550 44 H 4.156001 2.315402 6.150323 3.361140 2.073027 45 H 3.492624 3.842516 6.773214 2.725881 2.042646 46 H 4.210566 4.652652 5.473497 2.625129 5.183272 47 H 3.465302 4.391187 6.574226 3.943027 5.961784 48 H 4.611164 3.470750 4.882383 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437855 6.432208 0.000000 9 N 9.180681 11.265994 7.633309 0.000000 10 C 1.321701 1.358179 5.732451 9.951086 0.000000 11 C 2.203915 1.321597 5.668703 11.343270 2.086470 12 C 2.432575 3.602784 3.376642 10.052657 3.471741 13 C 3.301286 4.418378 2.972956 10.017342 4.295530 14 C 4.609171 5.901766 2.478350 10.053094 5.730163 15 C 5.742099 6.940687 3.172762 10.364940 6.788753 16 C 4.705863 6.430168 1.304637 8.894602 5.979287 17 C 6.019004 8.034520 2.306626 7.760896 7.335292 18 C 5.233561 7.363955 1.378586 6.863107 6.539264 19 C 8.245623 10.389551 6.487468 1.163013 9.101142 20 C 5.623006 7.863522 2.462836 5.393642 6.844600 21 C 6.532190 8.787276 3.732540 4.832382 7.708867 22 C 7.258698 9.510348 4.877774 3.510083 8.326676 23 C 7.189263 9.399143 5.090238 2.592327 8.164219 24 C 6.370156 8.537788 4.251957 3.511639 7.347924 25 C 5.535997 7.732262 2.870936 4.834363 6.648125 26 C 4.037264 4.386130 4.430074 11.353619 4.670809 27 C 4.414903 4.498178 5.186817 11.521175 4.799514 28 C 5.503876 5.081556 6.536376 12.835304 5.652979 29 C 6.196300 5.542027 7.211425 13.926231 6.328034 30 C 5.934085 5.447016 6.692510 13.798060 6.230435 31 C 4.923379 4.889168 5.367316 12.578117 5.451637 32 H 2.100731 2.150797 6.350314 9.650664 1.081825 33 H 3.232730 2.148604 6.165629 12.289088 3.146427 34 H 3.241766 5.025663 1.920198 8.168920 4.381438 35 H 5.086012 6.137250 3.322344 10.949205 6.145973 36 H 6.887750 8.923059 3.350449 7.716745 8.187714 37 H 6.896488 9.106746 4.073182 5.635864 8.097498 38 H 8.087415 10.319560 5.836203 3.491699 9.123159 39 H 6.634087 8.687537 4.891991 3.494972 7.491757 40 H 5.129347 7.219043 2.524408 5.648661 6.218943 41 H 4.202782 4.560312 4.929562 10.713064 4.599607 42 H 7.145120 6.270104 8.284601 14.927879 7.155455 43 H 6.730310 6.118330 7.453595 14.711013 6.999433 44 H 3.259953 3.959150 4.090253 10.984734 4.117629 45 H 2.517231 4.185974 2.765750 9.229144 3.746812 46 H 5.642999 6.971448 2.991174 9.638867 6.673584 47 H 6.639227 7.929335 3.469876 10.543116 7.748052 48 H 6.090173 6.953723 4.180072 11.327870 6.995308 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387391 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897247 3.919184 2.563630 1.534430 0.000000 16 C 5.452022 2.969483 2.522980 1.504239 2.481339 17 C 7.212316 4.789190 4.818859 3.915598 4.673358 18 C 6.673988 4.387666 4.272271 3.671221 4.347377 19 C 10.380642 8.974901 8.933167 8.921608 9.263518 20 C 7.389527 5.369216 5.285665 4.934195 5.478726 21 C 8.377050 6.411831 6.530871 6.146940 6.769660 22 C 9.257480 7.492618 7.598038 7.345315 7.885368 23 C 9.261811 7.685202 7.633262 7.544548 7.934295 24 C 8.377596 6.841152 6.601967 6.599743 6.872359 25 C 7.400252 5.642004 5.346223 5.237601 5.562120 26 C 3.316557 2.517995 1.524987 2.537873 2.998595 27 C 3.738406 3.586335 2.534190 3.623003 3.665287 28 C 4.405976 4.728159 3.809514 4.770662 4.657429 29 C 4.714828 5.088307 4.354032 5.125968 5.096023 30 C 4.381424 4.399276 3.851600 4.424443 4.636970 31 C 3.686111 3.113825 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221133 6.633466 7.639460 33 H 1.081077 2.860790 3.591882 4.875285 5.920087 34 H 4.387204 2.659588 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154687 36 H 8.130630 5.747301 5.878159 4.951789 5.672468 37 H 8.617710 6.563682 6.822169 6.313207 7.047739 38 H 10.093579 8.353506 8.559695 8.276412 8.864254 39 H 8.628636 7.298796 6.943581 7.075683 7.214173 40 H 6.852771 5.155110 4.629924 4.613449 4.790150 41 H 4.023670 3.825701 2.725092 3.862942 3.818323 42 H 5.547748 6.136479 5.437899 6.176759 6.059781 43 H 5.028745 5.080239 4.700941 5.099463 5.349542 44 H 2.723958 1.091256 2.189301 2.815845 4.227074 45 H 3.301494 1.091358 2.177625 2.730556 4.176699 46 H 6.078962 4.225000 2.786268 2.169697 1.092385 47 H 6.849017 4.712089 3.515158 2.172001 1.093063 48 H 5.880946 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469568 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718047 1.403015 22 C 5.979376 4.406812 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944254 3.764506 2.453007 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297917 6.766873 27 C 4.873188 7.238629 6.555015 10.530687 7.372202 28 C 6.128027 8.531622 7.907973 11.865739 8.752137 29 C 6.579244 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222255 7.968544 12.737741 9.099773 31 C 4.533178 6.860412 6.616169 11.497047 7.771503 32 H 6.762813 7.931655 7.047667 8.894230 7.142127 33 H 5.733412 7.629123 7.224379 11.296846 8.087429 34 H 2.433856 4.184538 3.169450 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742227 2.729809 4.583454 2.163039 38 H 6.867092 5.070339 4.648684 2.674499 3.408210 39 H 6.186890 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687010 4.593496 2.152080 41 H 4.889793 7.134983 6.275429 9.765559 6.905902 42 H 7.643511 10.058954 9.632282 13.934539 10.621398 43 H 6.520282 8.783567 8.671076 13.632543 9.877081 44 H 3.385068 5.144577 5.013280 9.890847 6.134813 45 H 2.553284 3.924052 3.538636 8.137552 4.486001 46 H 2.767198 4.798647 4.189569 8.574601 5.085537 47 H 2.690894 4.482724 4.394983 9.433023 5.580773 48 H 3.436289 5.707281 5.403939 10.242490 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039569 9.081605 9.037363 7.929033 6.717916 27 C 8.704119 9.612672 9.368725 8.147018 7.061717 28 C 10.087428 10.996191 10.727833 9.484146 8.423173 29 C 10.850236 11.858679 11.716589 10.527365 9.385009 30 C 10.333492 11.441878 11.462634 10.367930 9.136646 31 C 8.979498 10.111672 10.193816 9.151510 7.888625 32 H 7.913712 8.364054 8.098995 7.338853 6.830103 33 H 9.102888 10.067591 10.128233 9.226182 8.169178 34 H 5.111074 6.005550 5.852686 4.735866 3.543501 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287848 4.290948 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255299 9.049235 8.674143 7.400709 6.416702 42 H 11.927486 12.924912 12.753910 11.544063 10.423574 43 H 11.064551 12.225141 12.328829 11.279843 10.015877 44 H 7.099252 8.258203 8.572069 7.795136 6.558495 45 H 5.426118 6.528221 6.829029 6.110361 4.919282 46 H 6.442517 7.429529 7.308335 6.150653 4.920407 47 H 6.778739 7.934581 8.089216 7.123601 5.811796 48 H 7.832747 8.935560 8.935737 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641983 5.633973 6.461311 7.226163 7.233171 33 H 3.159555 3.675694 4.089418 4.089943 3.621197 34 H 3.196341 3.611274 4.996481 5.879397 5.636407 35 H 2.764715 4.042672 5.000778 5.057817 4.104750 36 H 7.302341 8.314801 9.602633 10.032605 9.217938 37 H 8.342189 9.147977 10.518392 11.167574 10.526393 38 H 10.059780 10.636409 12.022203 12.855338 12.392440 39 H 8.152408 8.185654 9.468486 10.604072 10.586465 40 H 5.899027 6.126367 7.465010 8.475703 8.319276 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987089 4.052826 45 H 3.462660 4.491470 5.717443 6.140854 5.435485 46 H 3.324068 3.654135 4.734217 5.439198 5.222371 47 H 4.008188 4.727351 5.639125 5.959719 5.405587 48 H 2.666690 3.192148 3.927891 4.235055 3.846766 31 32 33 34 35 31 C 0.000000 32 H 6.490872 0.000000 33 H 3.119208 4.162230 0.000000 34 H 4.435808 5.012588 4.964643 0.000000 35 H 2.833298 7.123865 4.786847 3.481434 0.000000 36 H 7.858162 8.734127 8.552684 5.226872 5.206686 37 H 9.148986 8.368002 9.279066 5.639160 6.817562 38 H 11.046157 9.117422 10.907656 7.028897 8.943166 39 H 9.447326 7.395235 9.501417 5.023908 8.084837 40 H 7.130735 6.469571 7.582221 2.759441 5.630024 41 H 3.369485 5.291277 4.230507 3.170953 4.522796 42 H 3.390732 8.010157 4.857128 6.933381 6.064862 43 H 2.136296 8.022648 4.128638 6.557716 4.576867 44 H 2.807658 5.154799 2.684991 3.642347 2.563061 45 H 4.106985 4.595864 3.790695 2.555959 3.020454 46 H 4.248093 7.417257 6.255325 2.653778 3.062839 47 H 4.428315 8.595658 6.840205 3.884643 2.513979 48 H 3.064998 7.890099 5.743600 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313134 0.000000 38 H 4.713085 2.457439 0.000000 39 H 6.301829 4.959450 4.305411 0.000000 40 H 4.762712 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809948 10.094675 7.337676 5.436631 42 H 11.095402 12.250704 13.926902 11.579324 9.493991 43 H 9.730046 11.174318 13.144517 11.550552 9.240083 44 H 6.035836 7.110423 9.065784 8.310216 6.115979 45 H 4.829717 5.526748 7.346566 6.682412 4.607614 46 H 5.809672 6.878666 8.454957 6.376971 4.040930 47 H 5.372867 6.965416 8.864070 7.541866 5.154634 48 H 6.703382 8.112798 9.924997 8.087718 5.702605 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987246 4.531878 0.000000 45 H 4.567291 7.200092 6.086204 1.772392 0.000000 46 H 3.494975 6.393851 6.057146 4.767440 4.407281 47 H 4.896813 6.873345 5.984929 4.911372 4.822661 48 H 3.556669 5.131632 4.543201 4.416434 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498533714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000025 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1109 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1351 735. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 0.000000024 0.000000065 2 9 0.000000171 0.000000700 0.000000385 3 9 0.000000054 0.000000842 0.000000178 4 8 0.000000045 0.000000111 -0.000000370 5 7 0.000000036 -0.000000049 0.000000428 6 7 0.000000395 -0.000000289 0.000000742 7 7 0.000000076 -0.000000072 0.000000859 8 7 -0.000000106 -0.000000030 -0.000000357 9 7 -0.000000507 -0.000001419 -0.000000812 10 6 0.000000337 -0.000000313 0.000000303 11 6 0.000000599 0.000000278 0.000000694 12 6 0.000000301 0.000000014 0.000000262 13 6 0.000000181 0.000000365 0.000000218 14 6 0.000000098 0.000000133 -0.000000034 15 6 -0.000000183 0.000000526 -0.000000208 16 6 -0.000000139 0.000000054 -0.000000217 17 6 -0.000000178 -0.000000144 -0.000000403 18 6 -0.000000262 -0.000000432 0.000000119 19 6 -0.000000255 -0.000001355 -0.000000574 20 6 -0.000000193 -0.000000503 -0.000000418 21 6 -0.000000249 -0.000000782 -0.000000468 22 6 -0.000000232 -0.000001001 -0.000000565 23 6 -0.000000377 -0.000001009 -0.000000492 24 6 -0.000000432 -0.000000757 -0.000000638 25 6 -0.000000194 -0.000000590 -0.000000417 26 6 0.000000215 0.000000506 0.000000179 27 6 0.000000204 0.000000485 0.000000078 28 6 0.000000074 0.000000790 0.000000146 29 6 0.000000306 0.000000974 0.000000374 30 6 0.000000262 0.000000915 0.000000437 31 6 0.000000030 0.000000798 0.000000128 32 1 0.000000253 -0.000000450 0.000000615 33 1 0.000000383 0.000000298 0.000000761 34 1 -0.000000149 -0.000000105 0.000000243 35 1 0.000000083 0.000000558 0.000000053 36 1 -0.000000114 -0.000000379 -0.000000281 37 1 -0.000000185 -0.000000755 -0.000000303 38 1 -0.000000288 -0.000001180 -0.000000473 39 1 -0.000000324 -0.000000841 -0.000000608 40 1 -0.000000234 -0.000000433 -0.000000474 41 1 0.000000004 0.000000420 0.000000082 42 1 0.000000260 0.000001123 0.000000440 43 1 0.000000288 0.000001076 0.000000521 44 1 0.000000208 0.000000227 0.000000407 45 1 0.000000079 -0.000000007 0.000000389 46 1 -0.000000128 0.000000429 -0.000000360 47 1 -0.000000154 0.000000543 -0.000000393 48 1 -0.000000069 0.000000707 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001419 RMS 0.000000474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000063 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 56 DE= -1.32D-11 DEPred=-1.41D-11 R= 9.38D-01 Trust test= 9.38D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00215 0.00260 0.00304 0.00390 0.00485 Eigenvalues --- 0.00811 0.00944 0.01319 0.01461 0.01631 Eigenvalues --- 0.01795 0.01906 0.02045 0.02067 0.02074 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02245 0.02256 0.02271 0.02297 0.02424 Eigenvalues --- 0.02446 0.02489 0.03102 0.04586 0.04702 Eigenvalues --- 0.04878 0.05152 0.05477 0.05555 0.05586 Eigenvalues --- 0.05846 0.06014 0.06202 0.06664 0.07233 Eigenvalues --- 0.07421 0.08444 0.08666 0.09809 0.12522 Eigenvalues --- 0.15033 0.15381 0.15800 0.15927 0.15941 Eigenvalues --- 0.15995 0.16002 0.16003 0.16011 0.16019 Eigenvalues --- 0.16020 0.16133 0.16174 0.16831 0.18559 Eigenvalues --- 0.19190 0.19250 0.20682 0.21727 0.22039 Eigenvalues --- 0.22316 0.22676 0.22973 0.23360 0.23697 Eigenvalues --- 0.23984 0.24571 0.24664 0.24775 0.24970 Eigenvalues --- 0.25032 0.25168 0.25815 0.26003 0.27011 Eigenvalues --- 0.27124 0.28289 0.29336 0.29481 0.30977 Eigenvalues --- 0.32434 0.33586 0.34449 0.34468 0.34531 Eigenvalues --- 0.34660 0.34689 0.34796 0.34808 0.35342 Eigenvalues --- 0.35414 0.35439 0.35455 0.35498 0.35513 Eigenvalues --- 0.35710 0.35930 0.35984 0.36414 0.36680 Eigenvalues --- 0.39293 0.40493 0.40864 0.41775 0.42318 Eigenvalues --- 0.43164 0.44022 0.45353 0.45581 0.46467 Eigenvalues --- 0.46762 0.46844 0.46983 0.47487 0.47557 Eigenvalues --- 0.47958 0.48312 0.49271 0.51246 0.52120 Eigenvalues --- 0.52446 0.53901 0.54317 0.56288 0.59186 Eigenvalues --- 0.63377 0.67833 1.26029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.15442783D-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= 2.15319579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00001 0.00001 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00001 -0.00001 1.26630 D6 -0.83812 0.00000 0.00000 -0.00001 -0.00001 -0.83813 D7 -2.93647 -0.00000 0.00000 -0.00001 -0.00001 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56634 0.00000 0.00000 0.00003 0.00003 -1.56632 D15 2.57042 0.00000 0.00000 0.00003 0.00003 2.57045 D16 0.53111 0.00000 0.00000 0.00003 0.00003 0.53115 D17 1.54004 0.00000 0.00000 0.00003 0.00003 1.54007 D18 -0.60639 0.00000 0.00000 0.00003 0.00003 -0.60636 D19 -2.64569 0.00000 0.00000 0.00004 0.00004 -2.64566 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00001 -0.00001 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 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-0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.801221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812769 2.790485 3 9 0 2.382342 9.359623 -0.049468 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208235 5.094552 6 7 0 2.114129 10.936096 5.958472 7 7 0 2.699021 12.629236 4.575611 8 7 0 -0.487528 7.380556 6.491536 9 7 0 3.764020 4.202898 11.977355 10 6 0 3.038408 11.812936 5.606688 11 6 0 1.479343 12.215176 4.279710 12 6 0 -0.110888 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341291 4.376551 15 6 0 -1.364427 7.115300 3.453920 16 6 0 -1.472843 7.893717 5.807505 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980633 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109507 6.367917 10.064138 22 6 0 0.820640 5.792473 10.914130 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266448 5.349238 9.015128 25 6 0 1.326675 5.924062 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294981 9.718865 0.653795 29 6 0 0.327569 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989777 11.868480 6.118701 33 1 0 0.834717 12.611534 3.507644 34 1 0 0.911038 7.992840 5.326939 35 1 0 -2.211544 8.973723 4.140459 36 1 0 -2.733152 7.070301 8.958603 37 1 0 -1.019370 6.782841 10.485361 38 1 0 0.631904 5.746203 11.981251 39 1 0 3.191831 4.951976 8.611898 40 1 0 1.515531 5.972930 7.107174 41 1 0 1.958839 8.682247 2.414588 42 1 0 0.449154 10.815773 -0.988876 43 1 0 -1.580374 11.473011 0.358546 44 1 0 -0.939876 11.089999 4.828560 45 1 0 -0.258179 10.114519 6.141991 46 1 0 -0.481608 6.497542 3.633673 47 1 0 -2.257021 6.511266 3.636143 48 1 0 -1.367279 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442844 3.895246 5.611642 2.846700 0.000000 6 N 5.923762 5.196455 6.217117 3.090219 1.350354 7 N 7.629519 5.347562 5.672919 4.499334 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206471 5.860752 6.200102 4.067721 2.082461 11 C 6.598670 4.038828 5.264159 3.809661 1.346250 12 C 4.088238 3.016998 5.831318 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716198 3.810428 5.599017 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935199 4.263673 17 C 1.715054 6.341176 9.529458 4.983077 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339298 19 C 8.190032 11.585158 12.257489 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757583 6.050833 21 C 4.700281 8.732040 10.837187 6.080021 7.044078 22 C 6.074745 9.958445 11.634601 6.967564 7.955075 23 C 6.765588 10.226710 11.217388 6.773259 8.003441 24 C 6.297202 9.318027 9.912795 5.616407 7.143536 25 C 4.981807 7.997858 8.974271 4.478142 6.119583 26 C 5.266008 2.375624 3.626511 2.358306 3.022817 27 C 6.424585 3.625135 2.348262 2.648241 3.667491 28 C 7.594474 4.079165 1.343870 4.033971 4.687409 29 C 7.840895 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989828 6.935881 6.850147 4.793046 3.124563 33 H 6.787547 3.435583 5.061928 4.297467 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449404 7.251529 10.609176 6.046983 6.844215 37 H 4.424574 8.741808 11.366357 6.581570 7.293167 38 H 6.771749 10.820520 12.683021 7.988668 8.802926 39 H 7.122529 9.758346 9.752019 5.804467 7.472326 40 H 4.925497 7.378266 7.964834 3.630085 5.623292 41 H 6.562144 4.514155 2.590321 2.248488 3.778746 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155983 2.315407 6.150325 3.361141 2.073025 45 H 3.492620 3.842524 6.773211 2.725881 2.042648 46 H 4.210573 4.652651 5.473504 2.625123 5.183274 47 H 3.465310 4.391187 6.574234 3.943023 5.961786 48 H 4.611169 3.470750 4.882391 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180689 11.266020 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951110 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301276 4.418386 2.972955 10.017338 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742091 6.940698 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979297 17 C 6.019016 8.034517 2.306626 7.760895 7.335303 18 C 5.233573 7.363963 1.378587 6.863106 6.539279 19 C 8.245631 10.389576 6.487468 1.163013 9.101165 20 C 5.623016 7.863534 2.462835 5.393642 6.844618 21 C 6.532175 8.787255 3.732536 4.832382 7.708856 22 C 7.258686 9.510334 4.877771 3.510083 8.326668 23 C 7.189272 9.399164 5.090238 2.592327 8.164241 24 C 6.370191 8.537845 4.251959 3.511639 7.347977 25 C 5.536035 7.732317 2.870939 4.834363 6.648178 26 C 4.037241 4.386132 4.430074 11.353617 4.670792 27 C 4.414869 4.498186 5.186820 11.521175 4.799490 28 C 5.503839 5.081557 6.536378 12.835305 5.652948 29 C 6.196267 5.542018 7.211426 13.926231 6.328002 30 C 5.934061 5.447002 6.692510 13.798058 6.230408 31 C 4.923361 4.889159 5.367315 12.578114 5.451619 32 H 2.100731 2.150797 6.350333 9.650697 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241761 5.025688 1.920199 8.168917 4.381449 35 H 5.086013 6.137245 3.322344 10.949204 6.145971 36 H 6.887764 8.923053 3.350449 7.716742 8.187724 37 H 6.896453 9.106696 4.073176 5.635865 8.097461 38 H 8.087388 10.319526 5.836198 3.491699 9.123134 39 H 6.634139 8.687622 4.891996 3.494971 7.491835 40 H 5.129411 7.219132 2.524415 5.648661 6.219026 41 H 4.202745 4.560330 4.929565 10.713065 4.599585 42 H 7.145086 6.270093 8.284602 14.927879 7.155420 43 H 6.730290 6.118310 7.453594 14.711010 6.999407 44 H 3.259959 3.959142 4.090241 10.984720 4.117629 45 H 2.517243 4.185974 2.765743 9.229129 3.746820 46 H 5.642987 6.971464 2.991174 9.638868 6.673583 47 H 6.639223 7.929344 3.469875 10.543117 7.748053 48 H 6.090160 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897261 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212304 4.789179 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974890 8.933164 8.921607 9.263519 20 C 7.389530 5.369205 5.285662 4.934194 5.478728 21 C 8.377021 6.411799 6.530854 6.146936 6.769666 22 C 9.257458 7.492589 7.598024 7.345311 7.885373 23 C 9.261821 7.685191 7.633259 7.544547 7.934296 24 C 8.377638 6.841161 6.601974 6.599745 6.872355 25 C 7.400295 5.642016 5.346233 5.237604 5.562115 26 C 3.316571 2.517995 1.524988 2.537874 2.998598 27 C 3.738431 3.586334 2.534190 3.623005 3.665293 28 C 4.405997 4.728158 3.809514 4.770665 4.657435 29 C 4.714838 5.088307 4.354032 5.125970 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636973 31 C 3.686112 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591905 4.875294 5.920110 34 H 4.387228 2.659585 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130614 5.747289 5.878157 4.951790 5.672474 37 H 8.617652 6.563633 6.822143 6.313199 7.047748 38 H 10.093538 8.353467 8.559675 8.276407 8.864261 39 H 8.628704 7.298819 6.943598 7.075687 7.214166 40 H 6.852846 5.155144 4.629949 4.613455 4.790139 41 H 4.023702 3.825698 2.725091 3.862945 3.818329 42 H 5.547757 6.136480 5.437900 6.176761 6.059786 43 H 5.028738 5.080242 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730559 4.176700 46 H 6.078982 4.224997 2.786266 2.169696 1.092385 47 H 6.849027 4.712088 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230630 0.000000 21 C 4.722889 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453007 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579246 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931674 7.047689 8.894262 7.142152 33 H 5.733410 7.629100 7.224372 11.296855 8.087426 34 H 2.433857 4.184538 3.169449 7.105948 3.781330 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829287 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765560 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877077 44 H 3.385057 5.144556 5.013262 9.890833 6.134796 45 H 2.553283 3.924041 3.538624 8.137538 4.485986 46 H 2.767200 4.798654 4.189573 8.574602 5.085540 47 H 2.690895 4.482732 4.394987 9.433024 5.580776 48 H 3.436289 5.707286 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039555 9.081593 9.037361 7.929043 6.717928 27 C 8.704108 9.612662 9.368725 8.147030 7.061730 28 C 10.087417 10.996182 10.727834 9.484159 8.423187 29 C 10.850223 11.858668 11.716589 10.527376 9.385021 30 C 10.333478 11.441866 11.462632 10.367939 9.136656 31 C 8.979483 10.111659 10.193813 9.151519 7.888635 32 H 7.913709 8.364056 8.099026 7.338915 6.830163 33 H 9.102852 10.067562 10.128240 9.226222 8.169218 34 H 5.111061 6.005538 5.852684 4.735875 3.543513 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049226 8.674144 7.400723 6.416718 42 H 11.927474 12.924901 12.753910 11.544074 10.423586 43 H 11.064536 12.225127 12.328826 11.279852 10.015886 44 H 7.099215 8.258169 8.572054 7.795140 6.558501 45 H 5.426082 6.528188 6.829014 6.110365 4.919291 46 H 6.442526 7.429537 7.308337 6.150648 4.920401 47 H 6.778752 7.934592 8.089217 7.123591 5.811785 48 H 7.832752 8.935564 8.935738 7.822559 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641960 5.633937 6.461266 7.226119 7.233137 33 H 3.159592 3.675752 4.089478 4.089987 3.621221 34 H 3.196342 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342165 9.147956 10.518372 11.167552 10.526369 38 H 10.059761 10.636392 12.022186 12.855320 12.392421 39 H 8.152427 8.185676 9.468509 10.604092 10.586484 40 H 5.899053 6.126395 7.465037 8.475728 8.319298 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052831 45 H 3.462661 4.491469 5.717442 6.140856 5.435489 46 H 3.324069 3.654139 4.734223 5.439202 5.222373 47 H 4.008191 4.727356 5.639132 5.959725 5.405591 48 H 2.666693 3.192153 3.927898 4.235062 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490848 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012594 4.964674 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734148 8.552655 5.226872 5.206688 37 H 9.148960 8.367975 9.278999 5.639140 6.817552 38 H 11.046137 9.117406 10.907608 7.028881 8.943159 39 H 9.447344 7.395321 9.501485 5.023925 8.084842 40 H 7.130757 6.469659 7.582294 2.759473 5.630031 41 H 3.369485 5.291242 4.230569 3.170955 4.522796 42 H 3.390732 8.010109 4.857170 6.933383 6.064861 43 H 2.136295 8.022616 4.128646 6.557717 4.576864 44 H 2.807662 5.154801 2.684970 3.642343 2.563054 45 H 4.106990 4.595874 3.790684 2.555954 3.020460 46 H 4.248094 7.417251 6.255356 2.653776 3.062839 47 H 4.428317 8.595657 6.840221 3.884643 2.513980 48 H 3.065000 7.890086 5.743629 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313152 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301819 4.959450 4.305411 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809929 10.094660 7.337700 5.436662 42 H 11.095403 12.250682 13.926885 11.579345 9.494015 43 H 9.730043 11.174292 13.144496 11.550570 9.240104 44 H 6.035815 7.110368 9.065740 8.310233 6.116005 45 H 4.829706 5.526695 7.346522 6.682429 4.607645 46 H 5.809680 6.878677 8.454967 6.376962 4.040915 47 H 5.372876 6.965437 8.864086 7.541850 5.154611 48 H 6.703388 8.112804 9.925002 8.087713 5.702598 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494980 6.393856 6.057148 4.767434 4.407278 47 H 4.896818 6.873352 5.984932 4.911367 4.822663 48 H 3.556675 5.131639 4.543204 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496487685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000029 0.000003 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3150 1518. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000031 0.000000077 -0.000000125 2 9 0.000000262 0.000000679 0.000000399 3 9 0.000000152 0.000000781 0.000000148 4 8 0.000000027 0.000000075 0.000000097 5 7 0.000000284 -0.000000068 0.000000611 6 7 0.000000121 -0.000000173 0.000000359 7 7 0.000000618 -0.000000077 0.000000804 8 7 -0.000000066 -0.000000125 -0.000000226 9 7 -0.000000416 -0.000001485 -0.000000729 10 6 0.000000246 -0.000000208 0.000000618 11 6 0.000000226 0.000000044 0.000000603 12 6 0.000000144 0.000000169 0.000000342 13 6 0.000000003 0.000000214 0.000000057 14 6 -0.000000043 0.000000371 -0.000000062 15 6 -0.000000103 0.000000533 -0.000000273 16 6 -0.000000068 0.000000095 -0.000000067 17 6 -0.000000172 -0.000000251 -0.000000202 18 6 -0.000000126 -0.000000258 -0.000000390 19 6 -0.000000422 -0.000001228 -0.000000706 20 6 -0.000000208 -0.000000568 -0.000000388 21 6 -0.000000236 -0.000000795 -0.000000309 22 6 -0.000000328 -0.000001015 -0.000000460 23 6 -0.000000271 -0.000001063 -0.000000576 24 6 -0.000000246 -0.000000823 -0.000000504 25 6 -0.000000256 -0.000000541 -0.000000504 26 6 0.000000072 0.000000533 0.000000179 27 6 0.000000043 0.000000570 0.000000187 28 6 0.000000138 0.000000781 0.000000232 29 6 0.000000196 0.000000960 0.000000352 30 6 0.000000227 0.000000935 0.000000436 31 6 0.000000252 0.000000657 0.000000387 32 1 0.000000276 -0.000000446 0.000000620 33 1 0.000000344 0.000000333 0.000000688 34 1 -0.000000018 0.000000000 -0.000000173 35 1 0.000000052 0.000000437 0.000000070 36 1 -0.000000187 -0.000000339 -0.000000286 37 1 -0.000000187 -0.000000804 -0.000000323 38 1 -0.000000308 -0.000001195 -0.000000501 39 1 -0.000000342 -0.000000803 -0.000000634 40 1 -0.000000228 -0.000000393 -0.000000434 41 1 0.000000041 0.000000390 0.000000031 42 1 0.000000247 0.000001149 0.000000394 43 1 0.000000301 0.000001085 0.000000502 44 1 0.000000240 0.000000235 0.000000484 45 1 0.000000162 -0.000000094 0.000000226 46 1 -0.000000175 0.000000391 -0.000000368 47 1 -0.000000159 0.000000564 -0.000000378 48 1 -0.000000078 0.000000690 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000035 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= -4.55D-13 DEPred=-1.80D-11 R= 2.52D-02 Trust test= 2.52D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00246 0.00316 0.00390 0.00539 Eigenvalues --- 0.00803 0.00942 0.01310 0.01470 0.01632 Eigenvalues --- 0.01795 0.01905 0.02045 0.02067 0.02076 Eigenvalues --- 0.02129 0.02141 0.02153 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02246 0.02256 0.02272 0.02293 0.02426 Eigenvalues --- 0.02445 0.02490 0.03104 0.04589 0.04697 Eigenvalues --- 0.04899 0.05154 0.05475 0.05548 0.05588 Eigenvalues --- 0.05920 0.05999 0.06200 0.06662 0.07263 Eigenvalues --- 0.07321 0.08452 0.08650 0.09811 0.12542 Eigenvalues --- 0.15064 0.15414 0.15741 0.15929 0.15942 Eigenvalues --- 0.15995 0.16002 0.16003 0.16010 0.16019 Eigenvalues --- 0.16019 0.16132 0.16182 0.16850 0.18472 Eigenvalues --- 0.19174 0.19270 0.20702 0.21749 0.22036 Eigenvalues --- 0.22241 0.22666 0.22974 0.23362 0.23696 Eigenvalues --- 0.23990 0.24542 0.24670 0.24776 0.24972 Eigenvalues --- 0.25032 0.25166 0.25817 0.26003 0.27032 Eigenvalues --- 0.27119 0.28273 0.29336 0.29520 0.31001 Eigenvalues --- 0.32400 0.33545 0.34450 0.34473 0.34530 Eigenvalues --- 0.34647 0.34691 0.34806 0.34830 0.35343 Eigenvalues --- 0.35414 0.35437 0.35455 0.35498 0.35514 Eigenvalues --- 0.35711 0.35935 0.35984 0.36421 0.36602 Eigenvalues --- 0.39304 0.40450 0.40899 0.41783 0.42320 Eigenvalues --- 0.43168 0.43896 0.45360 0.45635 0.46472 Eigenvalues --- 0.46742 0.46827 0.46881 0.47512 0.47558 Eigenvalues --- 0.47956 0.48296 0.49368 0.51216 0.52144 Eigenvalues --- 0.52358 0.53839 0.54348 0.56286 0.59245 Eigenvalues --- 0.63545 0.67793 1.26047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.27537497D-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= 2.16134803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.104648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977466 6.695198 2 9 0 -2.003129 10.812774 2.790484 3 9 0 2.382332 9.359610 -0.049473 4 8 0 1.084526 8.430859 4.470819 5 7 0 1.112614 11.208236 5.094552 6 7 0 2.114114 10.936107 5.958496 7 7 0 2.699047 12.629209 4.575607 8 7 0 -0.487527 7.380563 6.491538 9 7 0 3.764025 4.202900 11.977352 10 6 0 3.038408 11.812931 5.606709 11 6 0 1.479370 12.215154 4.279693 12 6 0 -0.110890 10.438693 5.110344 13 6 0 -0.054233 9.196523 4.177880 14 6 0 -1.351268 8.341298 4.376554 15 6 0 -1.364432 7.115305 3.453924 16 6 0 -1.472844 7.893724 5.807508 17 6 0 -2.182967 7.278227 8.052158 18 6 0 -0.862868 7.032152 7.771471 19 6 0 2.980638 4.685577 11.266067 20 6 0 0.124826 6.437177 8.682566 21 6 0 -0.109518 6.367889 10.064135 22 6 0 0.820629 5.792445 10.914125 23 6 0 2.016766 5.277910 10.392550 24 6 0 2.266465 5.349270 9.015130 25 6 0 1.326689 5.924093 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183167 9.291828 1.968384 28 6 0 1.294973 9.718857 0.653791 29 6 0 0.327561 10.500702 0.041342 30 6 0 -0.791201 10.863458 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989768 11.868478 6.118738 33 1 0 0.834763 12.611500 3.507606 34 1 0 0.911036 7.992848 5.326940 35 1 0 -2.211547 8.973729 4.140463 36 1 0 -2.733153 7.070300 8.958603 37 1 0 -1.019394 6.782788 10.485357 38 1 0 0.631882 5.746151 11.981244 39 1 0 3.191858 4.952031 8.611902 40 1 0 1.515556 5.972983 7.107181 41 1 0 1.958832 8.682243 2.414585 42 1 0 0.449145 10.815762 -0.988881 43 1 0 -1.580379 11.473009 0.358542 44 1 0 -0.939874 11.090012 4.828552 45 1 0 -0.258186 10.114531 6.141987 46 1 0 -0.481614 6.497546 3.633677 47 1 0 -2.257026 6.511273 3.636149 48 1 0 -1.367285 7.422575 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442847 3.895250 5.611647 2.846692 0.000000 6 N 5.923751 5.196460 6.217151 3.090227 1.350354 7 N 7.629523 5.347575 5.672913 4.499311 2.192085 8 N 2.556217 5.270191 7.411986 2.767269 4.377568 9 N 9.350106 12.702324 13.158467 9.022383 10.172397 10 C 7.206464 5.860762 6.200130 4.067716 2.082461 11 C 6.598681 4.038838 5.264137 3.809635 1.346250 12 C 4.088244 3.016994 5.831320 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716194 3.810428 5.599012 2.960093 5.057617 16 C 1.738015 4.231369 7.163479 2.935199 4.263671 17 C 1.715054 6.341180 9.529456 4.983078 5.920580 18 C 2.543572 6.356377 8.781546 4.079587 5.339298 19 C 8.190033 11.585161 12.257487 7.987351 9.171815 20 C 3.983392 7.641379 9.480794 4.757584 6.050833 21 C 4.700281 8.732053 10.837194 6.080031 7.044098 22 C 6.074745 9.958456 11.634607 6.967573 7.955092 23 C 6.765589 10.226713 11.217386 6.773260 8.003439 24 C 6.297204 9.318021 9.912784 5.616399 7.143514 25 C 4.981809 7.997852 8.974259 4.478132 6.119559 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033972 4.687415 29 C 7.840894 3.617635 2.352110 4.947475 5.162542 30 C 6.927193 2.343956 3.609552 4.798194 4.724128 31 C 5.606862 1.355061 4.068234 3.686640 3.691419 32 H 7.989816 6.935892 6.850189 4.793046 3.124563 33 H 6.787567 3.435594 5.061873 4.297431 2.136527 34 H 4.110212 4.783089 5.739212 0.977187 3.230071 35 H 2.843673 2.290844 6.229622 3.356775 4.117445 36 H 2.449403 7.251533 10.609173 6.046983 6.844219 37 H 4.424573 8.741829 11.366371 6.581586 7.293204 38 H 6.771749 10.820536 12.683032 7.988681 8.802954 39 H 7.122531 9.758334 9.752000 5.804452 7.472289 40 H 4.925499 7.378251 7.964812 3.630061 5.623247 41 H 6.562142 4.514155 2.590321 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132078 43 H 7.368068 2.555185 4.509547 5.767774 5.454549 44 H 4.155997 2.315403 6.150322 3.361140 2.073027 45 H 3.492622 3.842517 6.773213 2.725882 2.042646 46 H 4.210568 4.652652 5.473499 2.625128 5.183272 47 H 3.465304 4.391187 6.574228 3.943026 5.961784 48 H 4.611165 3.470750 4.882385 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432211 0.000000 9 N 9.180682 11.265997 7.633308 0.000000 10 C 1.321701 1.358178 5.732453 9.951089 0.000000 11 C 2.203915 1.321597 5.668704 11.343272 2.086470 12 C 2.432576 3.602784 3.376641 10.052655 3.471741 13 C 3.301284 4.418379 2.972956 10.017341 4.295530 14 C 4.609170 5.901768 2.478350 10.053094 5.730164 15 C 5.742098 6.940689 3.172762 10.364940 6.788753 16 C 4.705864 6.430169 1.304637 8.894602 5.979289 17 C 6.019005 8.034518 2.306626 7.760896 7.335293 18 C 5.233562 7.363956 1.378587 6.863107 6.539266 19 C 8.245623 10.389554 6.487468 1.163013 9.101145 20 C 5.623006 7.863523 2.462836 5.393642 6.844602 21 C 6.532184 8.787270 3.732539 4.832382 7.708862 22 C 7.258693 9.510342 4.877774 3.510083 8.326671 23 C 7.189263 9.399145 5.090238 2.592327 8.164222 24 C 6.370163 8.537799 4.251958 3.511639 7.347935 25 C 5.536005 7.732273 2.870936 4.834363 6.648136 26 C 4.037260 4.386130 4.430074 11.353619 4.670806 27 C 4.414897 4.498179 5.186818 11.521175 4.799509 28 C 5.503870 5.081556 6.536376 12.835304 5.652973 29 C 6.196294 5.542026 7.211425 13.926231 6.328029 30 C 5.934081 5.447014 6.692510 13.798060 6.230430 31 C 4.923376 4.889167 5.367316 12.578116 5.451634 32 H 2.100731 2.150797 6.350317 9.650668 1.081825 33 H 3.232730 2.148604 6.165630 12.289090 3.146427 34 H 3.241764 5.025667 1.920198 8.168919 4.381440 35 H 5.086012 6.137249 3.322344 10.949205 6.145972 36 H 6.887751 8.923056 3.350449 7.716745 8.187714 37 H 6.896477 9.106733 4.073181 5.635865 8.097487 38 H 8.087407 10.319550 5.836202 3.491699 9.123150 39 H 6.634099 8.687555 4.891992 3.494972 7.491774 40 H 5.129361 7.219062 2.524409 5.648661 6.218961 41 H 4.202775 4.560315 4.929563 10.713064 4.599603 42 H 7.145114 6.270102 8.284601 14.927879 7.155449 43 H 6.730307 6.118327 7.453595 14.711012 6.999429 44 H 3.259955 3.959148 4.090251 10.984732 4.117629 45 H 2.517233 4.185974 2.765748 9.229141 3.746814 46 H 5.642996 6.971451 2.991174 9.638867 6.673584 47 H 6.639226 7.929337 3.469876 10.543117 7.748052 48 H 6.090171 6.953725 4.180072 11.327870 6.995307 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387394 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897250 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969482 2.522980 1.504239 2.481339 17 C 7.212313 4.789187 4.818858 3.915598 4.673360 18 C 6.673987 4.387663 4.272270 3.671221 4.347378 19 C 10.380643 8.974898 8.933167 8.921608 9.263518 20 C 7.389526 5.369214 5.285665 4.934194 5.478726 21 C 8.377043 6.411824 6.530867 6.146939 6.769662 22 C 9.257474 7.492611 7.598035 7.345314 7.885369 23 C 9.261812 7.685200 7.633262 7.544548 7.934295 24 C 8.377604 6.841155 6.601968 6.599744 6.872358 25 C 7.400261 5.642007 5.346225 5.237601 5.562119 26 C 3.316560 2.517995 1.524987 2.537873 2.998596 27 C 3.738411 3.586335 2.534190 3.623003 3.665289 28 C 4.405980 4.728158 3.809514 4.770663 4.657431 29 C 4.714830 5.088307 4.354032 5.125968 5.096024 30 C 4.381425 4.399276 3.851600 4.424443 4.636971 31 C 3.686112 3.113826 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591886 4.875287 5.920092 34 H 4.387208 2.659587 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154688 36 H 8.130626 5.747298 5.878159 4.951789 5.672470 37 H 8.617696 6.563671 6.822163 6.313206 7.047741 38 H 10.093568 8.353497 8.559691 8.276411 8.864256 39 H 8.628650 7.298802 6.943585 7.075683 7.214171 40 H 6.852787 5.155118 4.629930 4.613450 4.790147 41 H 4.023676 3.825700 2.725092 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176759 6.059782 43 H 5.028744 5.080239 4.700942 5.099463 5.349543 44 H 2.723955 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091358 2.177626 2.730557 4.176699 46 H 6.078966 4.224999 2.786267 2.169697 1.092385 47 H 6.849019 4.712089 3.515158 2.172001 1.093063 48 H 5.880950 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469568 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944253 3.764506 2.453007 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297916 6.766873 27 C 4.873188 7.238630 6.555015 10.530687 7.372203 28 C 6.128028 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917001 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497046 7.771502 32 H 6.762814 7.931656 7.047670 8.894234 7.142130 33 H 5.733411 7.629118 7.224377 11.296847 8.087428 34 H 2.433856 4.184538 3.169449 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742229 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034318 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632282 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385066 5.144573 5.013276 9.890845 6.134810 45 H 2.553283 3.924049 3.538633 8.137550 4.485998 46 H 2.767199 4.798649 4.189570 8.574601 5.085538 47 H 2.690895 4.482726 4.394984 9.433023 5.580774 48 H 3.436289 5.707282 5.403939 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081603 9.037362 7.929035 6.717919 27 C 8.704117 9.612670 9.368725 8.147020 7.061720 28 C 10.087425 10.996189 10.727834 9.484149 8.423176 29 C 10.850233 11.858677 11.716589 10.527368 9.385012 30 C 10.333488 11.441875 11.462634 10.367932 9.136648 31 C 8.979495 10.111669 10.193815 9.151512 7.888627 32 H 7.913708 8.364051 8.098999 7.338865 6.830115 33 H 9.102879 10.067584 10.128234 9.226190 8.169187 34 H 5.111071 6.005547 5.852686 4.735868 3.543504 35 H 6.804323 8.074476 8.403945 7.546633 6.171401 36 H 2.932412 4.252805 5.275471 5.287846 4.290947 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255296 9.049233 8.674143 7.400712 6.416706 42 H 11.927483 12.924910 12.753910 11.544065 10.423577 43 H 11.064548 12.225138 12.328828 11.279845 10.015879 44 H 7.099244 8.258196 8.572067 7.795138 6.558497 45 H 5.426110 6.528214 6.829026 6.110363 4.919285 46 H 6.442519 7.429531 7.308335 6.150651 4.920405 47 H 6.778743 7.934584 8.089217 7.123599 5.811793 48 H 7.832749 8.935561 8.935737 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641979 5.633966 6.461303 7.226155 7.233165 33 H 3.159562 3.675705 4.089429 4.089952 3.621202 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314801 9.602633 10.032605 9.217937 37 H 8.342183 9.147972 10.518387 11.167569 10.526388 38 H 10.059775 10.636405 12.022199 12.855334 12.392436 39 H 8.152412 8.185659 9.468491 10.604076 10.586469 40 H 5.899033 6.126374 7.465016 8.475709 8.319281 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987089 4.052826 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324068 3.654136 4.734219 5.439199 5.222371 47 H 4.008188 4.727352 5.639127 5.959720 5.405588 48 H 2.666690 3.192149 3.927893 4.235057 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490868 0.000000 33 H 3.119212 4.162229 0.000000 34 H 4.435809 5.012588 4.964649 0.000000 35 H 2.833297 7.123865 4.786846 3.481434 0.000000 36 H 7.858161 8.734129 8.552677 5.226872 5.206687 37 H 9.148980 8.367992 9.279051 5.639155 6.817560 38 H 11.046153 9.117414 10.907645 7.028893 8.943164 39 H 9.447330 7.395252 9.501431 5.023912 8.084838 40 H 7.130740 6.469590 7.582237 2.759448 5.630025 41 H 3.369485 5.291270 4.230518 3.170954 4.522796 42 H 3.390732 8.010148 4.857136 6.933382 6.064862 43 H 2.136296 8.022643 4.128641 6.557716 4.576866 44 H 2.807658 5.154800 2.684987 3.642346 2.563060 45 H 4.106986 4.595866 3.790693 2.555958 3.020455 46 H 4.248093 7.417256 6.255331 2.653778 3.062839 47 H 4.428316 8.595657 6.840208 3.884644 2.513979 48 H 3.064998 7.890096 5.743606 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301827 4.959450 4.305411 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809944 10.094671 7.337681 5.436638 42 H 11.095403 12.250699 13.926898 11.579329 9.493996 43 H 9.730045 11.174312 13.144512 11.550556 9.240088 44 H 6.035832 7.110411 9.065775 8.310220 6.115985 45 H 4.829714 5.526736 7.346556 6.682417 4.607622 46 H 5.809674 6.878668 8.454959 6.376969 4.040926 47 H 5.372870 6.965422 8.864074 7.541862 5.154628 48 H 6.703384 8.112800 9.924998 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987246 4.531878 0.000000 45 H 4.567291 7.200092 6.086205 1.772392 0.000000 46 H 3.494977 6.393852 6.057147 4.767439 4.407280 47 H 4.896814 6.873347 5.984930 4.911371 4.822661 48 H 3.556670 5.131634 4.543201 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498347602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000023 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000000052 -0.000000008 2 9 0.000000200 0.000000694 0.000000370 3 9 0.000000074 0.000000828 0.000000173 4 8 0.000000004 0.000000122 -0.000000253 5 7 0.000000218 0.000000093 0.000000418 6 7 0.000000296 -0.000000321 0.000000646 7 7 0.000000057 0.000000014 0.000000694 8 7 -0.000000123 -0.000000072 -0.000000240 9 7 -0.000000465 -0.000001446 -0.000000774 10 6 0.000000306 -0.000000413 0.000000495 11 6 0.000000446 0.000000170 0.000000676 12 6 0.000000294 0.000000056 0.000000290 13 6 0.000000163 0.000000336 0.000000206 14 6 0.000000061 0.000000185 -0.000000031 15 6 -0.000000168 0.000000522 -0.000000228 16 6 -0.000000129 0.000000066 -0.000000176 17 6 -0.000000090 -0.000000179 -0.000000381 18 6 -0.000000180 -0.000000408 -0.000000008 19 6 -0.000000302 -0.000001325 -0.000000611 20 6 -0.000000206 -0.000000504 -0.000000449 21 6 -0.000000224 -0.000000783 -0.000000484 22 6 -0.000000257 -0.000000996 -0.000000523 23 6 -0.000000376 -0.000001004 -0.000000538 24 6 -0.000000412 -0.000000765 -0.000000646 25 6 -0.000000238 -0.000000581 -0.000000395 26 6 0.000000204 0.000000499 0.000000192 27 6 0.000000175 0.000000494 0.000000110 28 6 0.000000108 0.000000780 0.000000158 29 6 0.000000275 0.000000976 0.000000360 30 6 0.000000238 0.000000927 0.000000445 31 6 0.000000055 0.000000785 0.000000180 32 1 0.000000322 -0.000000437 0.000000645 33 1 0.000000425 0.000000288 0.000000800 34 1 -0.000000113 -0.000000078 0.000000123 35 1 0.000000077 0.000000527 0.000000058 36 1 -0.000000144 -0.000000374 -0.000000266 37 1 -0.000000193 -0.000000763 -0.000000300 38 1 -0.000000288 -0.000001186 -0.000000478 39 1 -0.000000329 -0.000000832 -0.000000604 40 1 -0.000000230 -0.000000427 -0.000000448 41 1 0.000000006 0.000000416 0.000000069 42 1 0.000000258 0.000001130 0.000000427 43 1 0.000000296 0.000001076 0.000000517 44 1 0.000000223 0.000000213 0.000000432 45 1 0.000000094 -0.000000016 0.000000339 46 1 -0.000000137 0.000000420 -0.000000361 47 1 -0.000000157 0.000000543 -0.000000392 48 1 -0.000000073 0.000000700 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000048 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 58 DE= -1.00D-11 DEPred=-1.10D-11 R= 9.06D-01 Trust test= 9.06D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00218 0.00261 0.00305 0.00391 0.00489 Eigenvalues --- 0.00810 0.00944 0.01315 0.01462 0.01631 Eigenvalues --- 0.01795 0.01906 0.02045 0.02067 0.02075 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02246 0.02256 0.02272 0.02297 0.02424 Eigenvalues --- 0.02447 0.02490 0.03104 0.04587 0.04703 Eigenvalues --- 0.04881 0.05150 0.05480 0.05556 0.05586 Eigenvalues --- 0.05848 0.06017 0.06202 0.06659 0.07243 Eigenvalues --- 0.07407 0.08447 0.08664 0.09811 0.12524 Eigenvalues --- 0.15043 0.15394 0.15795 0.15930 0.15942 Eigenvalues --- 0.15995 0.16002 0.16003 0.16011 0.16019 Eigenvalues --- 0.16020 0.16134 0.16182 0.16834 0.18574 Eigenvalues --- 0.19191 0.19255 0.20683 0.21727 0.22041 Eigenvalues --- 0.22299 0.22683 0.22974 0.23364 0.23689 Eigenvalues --- 0.23983 0.24563 0.24660 0.24777 0.24971 Eigenvalues --- 0.25032 0.25165 0.25814 0.26023 0.27009 Eigenvalues --- 0.27116 0.28320 0.29342 0.29508 0.30983 Eigenvalues --- 0.32425 0.33573 0.34449 0.34468 0.34532 Eigenvalues --- 0.34663 0.34688 0.34804 0.34813 0.35343 Eigenvalues --- 0.35414 0.35439 0.35455 0.35498 0.35513 Eigenvalues --- 0.35711 0.35933 0.35988 0.36420 0.36691 Eigenvalues --- 0.39303 0.40497 0.40897 0.41793 0.42315 Eigenvalues --- 0.43164 0.44033 0.45352 0.45585 0.46452 Eigenvalues --- 0.46761 0.46859 0.46982 0.47468 0.47556 Eigenvalues --- 0.47951 0.48273 0.49256 0.51242 0.52124 Eigenvalues --- 0.52456 0.53903 0.54305 0.56303 0.59207 Eigenvalues --- 0.63447 0.67833 1.26040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.82878505D-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= 2.18138778D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 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2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 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3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.012621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977465 6.695196 2 9 0 -2.003127 10.812769 2.790485 3 9 0 2.382342 9.359622 -0.049468 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208236 5.094551 6 7 0 2.114129 10.936097 5.958472 7 7 0 2.699021 12.629235 4.575610 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764020 4.202897 11.977355 10 6 0 3.038408 11.812936 5.606688 11 6 0 1.479343 12.215175 4.279708 12 6 0 -0.110888 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115300 3.453921 16 6 0 -1.472843 7.893717 5.807505 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980633 4.685574 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109508 6.367915 10.064138 22 6 0 0.820639 5.792471 10.914130 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266449 5.349240 9.015128 25 6 0 1.326676 5.924064 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294981 9.718864 0.653795 29 6 0 0.327569 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989777 11.868481 6.118701 33 1 0 0.834718 12.611533 3.507642 34 1 0 0.911038 7.992841 5.326939 35 1 0 -2.211544 8.973723 4.140460 36 1 0 -2.733152 7.070302 8.958603 37 1 0 -1.019372 6.782836 10.485360 38 1 0 0.631901 5.746198 11.981250 39 1 0 3.191833 4.951980 8.611898 40 1 0 1.515533 5.972934 7.107175 41 1 0 1.958839 8.682247 2.414588 42 1 0 0.449154 10.815772 -0.988876 43 1 0 -1.580374 11.473011 0.358546 44 1 0 -0.939876 11.090000 4.828560 45 1 0 -0.258179 10.114520 6.141991 46 1 0 -0.481608 6.497543 3.633674 47 1 0 -2.257021 6.511266 3.636144 48 1 0 -1.367279 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442844 3.895245 5.611642 2.846700 0.000000 6 N 5.923762 5.196455 6.217118 3.090219 1.350354 7 N 7.629519 5.347561 5.672918 4.499333 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172400 10 C 7.206471 5.860751 6.200102 4.067721 2.082461 11 C 6.598670 4.038827 5.264158 3.809660 1.346250 12 C 4.088238 3.016998 5.831318 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008111 5.879325 2.439262 3.847802 15 C 3.716198 3.810428 5.599017 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935199 4.263673 17 C 1.715054 6.341176 9.529458 4.983077 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585159 12.257489 7.987350 9.171818 20 C 3.983391 7.641376 9.480796 4.757584 6.050834 21 C 4.700281 8.732041 10.837188 6.080022 7.044081 22 C 6.074745 9.958446 11.634601 6.967565 7.955077 23 C 6.765588 10.226710 11.217388 6.773260 8.003442 24 C 6.297203 9.318026 9.912794 5.616407 7.143535 25 C 4.981807 7.997858 8.974270 4.478142 6.119582 26 C 5.266007 2.375624 3.626511 2.358306 3.022817 27 C 6.424585 3.625135 2.348262 2.648241 3.667491 28 C 7.594474 4.079165 1.343870 4.033971 4.687409 29 C 7.840894 3.617635 2.352110 4.947475 5.162534 30 C 6.927191 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989828 6.935881 6.850148 4.793046 3.124562 33 H 6.787547 3.435582 5.061926 4.297466 2.136527 34 H 4.110213 4.783090 5.739213 0.977188 3.230078 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424573 8.741810 11.366358 6.581571 7.293171 38 H 6.771749 10.820521 12.683022 7.988669 8.802929 39 H 7.122529 9.758346 9.752017 5.804466 7.472324 40 H 4.925497 7.378265 7.964832 3.630084 5.623290 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132070 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155982 2.315407 6.150325 3.361141 2.073025 45 H 3.492620 3.842524 6.773211 2.725881 2.042647 46 H 4.210573 4.652652 5.473503 2.625123 5.183274 47 H 3.465310 4.391188 6.574234 3.943023 5.961786 48 H 4.611169 3.470751 4.882391 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437865 6.432223 0.000000 9 N 9.180691 11.266021 7.633308 0.000000 10 C 1.321701 1.358179 5.732467 9.951111 0.000000 11 C 2.203915 1.321597 5.668712 11.343285 2.086470 12 C 2.432577 3.602783 3.376637 10.052648 3.471741 13 C 3.301276 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364940 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979297 17 C 6.019017 8.034518 2.306626 7.760895 7.335303 18 C 5.233573 7.363963 1.378587 6.863106 6.539279 19 C 8.245633 10.389577 6.487468 1.163013 9.101166 20 C 5.623017 7.863535 2.462835 5.393642 6.844619 21 C 6.532178 8.787258 3.732536 4.832382 7.708859 22 C 7.258688 9.510337 4.877771 3.510083 8.326671 23 C 7.189273 9.399165 5.090238 2.592327 8.164242 24 C 6.370190 8.537844 4.251959 3.511639 7.347976 25 C 5.536034 7.732316 2.870939 4.834363 6.648177 26 C 4.037242 4.386131 4.430075 11.353618 4.670792 27 C 4.414870 4.498186 5.186820 11.521175 4.799490 28 C 5.503840 5.081557 6.536378 12.835305 5.652948 29 C 6.196268 5.542017 7.211426 13.926231 6.328002 30 C 5.934061 5.447001 6.692510 13.798059 6.230408 31 C 4.923361 4.889158 5.367316 12.578115 5.451618 32 H 2.100731 2.150797 6.350333 9.650698 1.081825 33 H 3.232730 2.148603 6.165636 12.289101 3.146427 34 H 3.241762 5.025687 1.920200 8.168917 4.381449 35 H 5.086013 6.137245 3.322344 10.949204 6.145971 36 H 6.887764 8.923053 3.350449 7.716743 8.187724 37 H 6.896458 9.106700 4.073176 5.635865 8.097465 38 H 8.087392 10.319530 5.836199 3.491699 9.123138 39 H 6.634137 8.687620 4.891995 3.494971 7.491833 40 H 5.129408 7.219129 2.524415 5.648661 6.219023 41 H 4.202746 4.560330 4.929565 10.713065 4.599586 42 H 7.145086 6.270092 8.284602 14.927880 7.155420 43 H 6.730290 6.118309 7.453594 14.711011 6.999407 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517243 4.185974 2.765744 9.229130 3.746819 46 H 5.642987 6.971464 2.991174 9.638868 6.673583 47 H 6.639223 7.929344 3.469875 10.543116 7.748053 48 H 6.090161 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789179 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380655 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377024 6.411801 6.530855 6.146936 6.769666 22 C 9.257460 7.492591 7.598025 7.345311 7.885373 23 C 9.261822 7.685192 7.633259 7.544547 7.934295 24 C 8.377637 6.841160 6.601974 6.599745 6.872355 25 C 7.400294 5.642015 5.346233 5.237603 5.562116 26 C 3.316570 2.517995 1.524988 2.537874 2.998598 27 C 3.738431 3.586334 2.534190 3.623005 3.665292 28 C 4.405996 4.728158 3.809514 4.770665 4.657435 29 C 4.714837 5.088307 4.354032 5.125970 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636973 31 C 3.686111 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639456 33 H 1.081077 2.860788 3.591905 4.875293 5.920109 34 H 4.387228 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747289 5.878157 4.951790 5.672474 37 H 8.617657 6.563636 6.822145 6.313199 7.047747 38 H 10.093541 8.353469 8.559676 8.276407 8.864261 39 H 8.628702 7.298817 6.943597 7.075687 7.214166 40 H 6.852843 5.155142 4.629948 4.613455 4.790140 41 H 4.023701 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136480 5.437900 6.176761 6.059786 43 H 5.028737 5.080242 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730560 4.176701 46 H 6.078981 4.224997 2.786266 2.169696 1.092385 47 H 6.849027 4.712089 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453007 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248256 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579246 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737740 9.099771 31 C 4.533178 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931674 7.047689 8.894264 7.142153 33 H 5.733410 7.629101 7.224372 11.296856 8.087427 34 H 2.433857 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607470 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877078 44 H 3.385057 5.144556 5.013263 9.890833 6.134796 45 H 2.553283 3.924041 3.538624 8.137538 4.485987 46 H 2.767200 4.798654 4.189573 8.574602 5.085540 47 H 2.690895 4.482732 4.394986 9.433023 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081594 9.037361 7.929043 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061730 28 C 10.087418 10.996182 10.727834 9.484158 8.423186 29 C 10.850224 11.858669 11.716589 10.527376 9.385021 30 C 10.333479 11.441866 11.462633 10.367939 9.136656 31 C 8.979484 10.111660 10.193813 9.151518 7.888634 32 H 7.913712 8.364059 8.099027 7.338914 6.830162 33 H 9.102855 10.067565 10.128241 9.226221 8.169217 34 H 5.111062 6.005539 5.852684 4.735874 3.543513 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674144 7.400722 6.416717 42 H 11.927475 12.924902 12.753910 11.544073 10.423586 43 H 11.064537 12.225128 12.328827 11.279851 10.015885 44 H 7.099216 8.258171 8.572055 7.795139 6.558500 45 H 5.426084 6.528190 6.829014 6.110365 4.919290 46 H 6.442525 7.429536 7.308337 6.150648 4.920402 47 H 6.778751 7.934591 8.089217 7.123592 5.811785 48 H 7.832751 8.935563 8.935737 7.822559 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641960 5.633938 6.461267 7.226119 7.233137 33 H 3.159591 3.675751 4.089476 4.089986 3.621219 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302339 8.314802 9.602634 10.032605 9.217936 37 H 8.342166 9.147957 10.518373 11.167553 10.526370 38 H 10.059762 10.636394 12.022187 12.855321 12.392422 39 H 8.152426 8.185675 9.468508 10.604091 10.586483 40 H 5.899051 6.126394 7.465035 8.475726 8.319297 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987093 4.052831 45 H 3.462661 4.491469 5.717442 6.140855 5.435489 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008191 4.727356 5.639132 5.959725 5.405591 48 H 2.666693 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490848 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012595 4.964673 0.000000 35 H 2.833296 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734148 8.552655 5.226872 5.206687 37 H 9.148962 8.367980 9.279003 5.639141 6.817553 38 H 11.046139 9.117410 10.907611 7.028882 8.943159 39 H 9.447343 7.395319 9.501483 5.023924 8.084842 40 H 7.130756 6.469656 7.582292 2.759471 5.630031 41 H 3.369485 5.291243 4.230568 3.170955 4.522796 42 H 3.390732 8.010109 4.857169 6.933382 6.064861 43 H 2.136295 8.022616 4.128645 6.557717 4.576865 44 H 2.807662 5.154801 2.684971 3.642343 2.563054 45 H 4.106990 4.595873 3.790685 2.555954 3.020461 46 H 4.248094 7.417252 6.255355 2.653776 3.062839 47 H 4.428317 8.595657 6.840220 3.884643 2.513980 48 H 3.065000 7.890087 5.743628 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809930 10.094661 7.337698 5.436660 42 H 11.095403 12.250683 13.926886 11.579344 9.494013 43 H 9.730043 11.174294 13.144498 11.550569 9.240103 44 H 6.035815 7.110370 9.065742 8.310232 6.116003 45 H 4.829706 5.526698 7.346525 6.682428 4.607643 46 H 5.809679 6.878677 8.454966 6.376962 4.040916 47 H 5.372876 6.965436 8.864085 7.541851 5.154612 48 H 6.703388 8.112803 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987251 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494980 6.393856 6.057148 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131639 4.543204 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496451125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000021 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2605 2532. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 0.000000067 -0.000000119 2 9 0.000000253 0.000000676 0.000000404 3 9 0.000000142 0.000000787 0.000000151 4 8 0.000000027 0.000000079 0.000000071 5 7 0.000000199 -0.000000109 0.000000589 6 7 0.000000161 -0.000000154 0.000000368 7 7 0.000000615 -0.000000089 0.000000831 8 7 -0.000000073 -0.000000115 -0.000000248 9 7 -0.000000434 -0.000001473 -0.000000747 10 6 0.000000265 -0.000000186 0.000000589 11 6 0.000000294 0.000000059 0.000000649 12 6 0.000000150 0.000000133 0.000000334 13 6 0.000000016 0.000000238 0.000000064 14 6 -0.000000028 0.000000368 -0.000000062 15 6 -0.000000099 0.000000530 -0.000000270 16 6 -0.000000071 0.000000102 -0.000000093 17 6 -0.000000184 -0.000000249 -0.000000194 18 6 -0.000000151 -0.000000264 -0.000000353 19 6 -0.000000392 -0.000001249 -0.000000675 20 6 -0.000000203 -0.000000573 -0.000000369 21 6 -0.000000233 -0.000000790 -0.000000328 22 6 -0.000000319 -0.000001017 -0.000000469 23 6 -0.000000286 -0.000001056 -0.000000572 24 6 -0.000000254 -0.000000821 -0.000000510 25 6 -0.000000262 -0.000000545 -0.000000496 26 6 0.000000078 0.000000526 0.000000176 27 6 0.000000053 0.000000567 0.000000170 28 6 0.000000130 0.000000781 0.000000234 29 6 0.000000207 0.000000958 0.000000350 30 6 0.000000236 0.000000932 0.000000426 31 6 0.000000239 0.000000669 0.000000384 32 1 0.000000253 -0.000000445 0.000000604 33 1 0.000000334 0.000000334 0.000000675 34 1 -0.000000027 -0.000000010 -0.000000142 35 1 0.000000049 0.000000449 0.000000065 36 1 -0.000000173 -0.000000341 -0.000000293 37 1 -0.000000186 -0.000000798 -0.000000325 38 1 -0.000000301 -0.000001196 -0.000000499 39 1 -0.000000339 -0.000000806 -0.000000627 40 1 -0.000000230 -0.000000391 -0.000000445 41 1 0.000000041 0.000000394 0.000000033 42 1 0.000000247 0.000001147 0.000000399 43 1 0.000000299 0.000001085 0.000000504 44 1 0.000000233 0.000000242 0.000000467 45 1 0.000000155 -0.000000095 0.000000247 46 1 -0.000000174 0.000000393 -0.000000368 47 1 -0.000000164 0.000000561 -0.000000376 48 1 -0.000000077 0.000000694 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001473 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000031 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= 3.18D-12 DEPred=-1.01D-11 R=-3.14D-01 Trust test=-3.14D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00248 0.00315 0.00390 0.00531 Eigenvalues --- 0.00804 0.00942 0.01310 0.01469 0.01632 Eigenvalues --- 0.01795 0.01906 0.02045 0.02067 0.02077 Eigenvalues --- 0.02129 0.02141 0.02153 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02246 0.02256 0.02272 0.02294 0.02426 Eigenvalues --- 0.02446 0.02490 0.03103 0.04590 0.04700 Eigenvalues --- 0.04899 0.05154 0.05477 0.05550 0.05588 Eigenvalues --- 0.05911 0.06001 0.06201 0.06657 0.07263 Eigenvalues --- 0.07330 0.08452 0.08655 0.09813 0.12541 Eigenvalues --- 0.15069 0.15419 0.15749 0.15931 0.15942 Eigenvalues --- 0.15995 0.16002 0.16003 0.16010 0.16019 Eigenvalues --- 0.16019 0.16132 0.16187 0.16850 0.18500 Eigenvalues --- 0.19184 0.19275 0.20709 0.21745 0.22038 Eigenvalues --- 0.22254 0.22668 0.22974 0.23365 0.23700 Eigenvalues --- 0.23989 0.24532 0.24680 0.24779 0.24976 Eigenvalues --- 0.25032 0.25165 0.25816 0.26024 0.27023 Eigenvalues --- 0.27111 0.28296 0.29342 0.29532 0.31002 Eigenvalues --- 0.32399 0.33551 0.34450 0.34472 0.34531 Eigenvalues --- 0.34651 0.34690 0.34809 0.34832 0.35344 Eigenvalues --- 0.35414 0.35438 0.35455 0.35498 0.35514 Eigenvalues --- 0.35712 0.35943 0.35988 0.36425 0.36621 Eigenvalues --- 0.39303 0.40463 0.40916 0.41794 0.42320 Eigenvalues --- 0.43170 0.43931 0.45356 0.45623 0.46465 Eigenvalues --- 0.46746 0.46842 0.46884 0.47508 0.47564 Eigenvalues --- 0.47951 0.48280 0.49336 0.51220 0.52160 Eigenvalues --- 0.52378 0.53848 0.54342 0.56300 0.59239 Eigenvalues --- 0.63586 0.67807 1.26061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.64753675D-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= 2.16979772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00002 -0.00002 -1.56634 D15 2.57045 -0.00000 0.00000 -0.00002 -0.00002 2.57042 D16 0.53114 -0.00000 0.00000 -0.00002 -0.00002 0.53112 D17 1.54007 -0.00000 0.00000 -0.00002 -0.00002 1.54005 D18 -0.60636 -0.00000 0.00000 -0.00002 -0.00002 -0.60638 D19 -2.64566 -0.00000 0.00000 -0.00002 -0.00002 -2.64568 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91815 -0.00000 0.00000 -0.00001 -0.00001 0.91814 D31 3.03379 -0.00000 0.00000 -0.00001 -0.00001 3.03379 D32 -1.13545 -0.00000 0.00000 -0.00001 -0.00001 -1.13545 D33 3.04831 -0.00000 0.00000 -0.00001 -0.00001 3.04830 D34 -1.11923 -0.00000 0.00000 -0.00001 -0.00001 -1.11923 D35 0.99472 -0.00000 0.00000 -0.00001 -0.00001 0.99471 D36 -1.14766 -0.00000 0.00000 -0.00001 -0.00001 -1.14767 D37 0.96798 0.00000 0.00000 -0.00001 -0.00001 0.96798 D38 3.08193 -0.00000 0.00000 -0.00001 -0.00001 3.08192 D39 -1.05376 -0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01136 0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 -0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98859 D63 2.36132 0.00000 0.00000 0.00000 0.00000 2.36133 D64 -0.80828 0.00000 0.00000 0.00000 0.00000 -0.80828 D65 -1.77117 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 -0.00000 -0.00000 -3.11634 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 -0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.890883D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977466 6.695198 2 9 0 -2.003129 10.812773 2.790485 3 9 0 2.382333 9.359612 -0.049472 4 8 0 1.084526 8.430858 4.470819 5 7 0 1.112614 11.208236 5.094552 6 7 0 2.114115 10.936106 5.958494 7 7 0 2.699045 12.629211 4.575608 8 7 0 -0.487528 7.380563 6.491538 9 7 0 3.764025 4.202900 11.977352 10 6 0 3.038408 11.812931 5.606708 11 6 0 1.479368 12.215156 4.279694 12 6 0 -0.110890 10.438692 5.110345 13 6 0 -0.054233 9.196522 4.177880 14 6 0 -1.351268 8.341297 4.376553 15 6 0 -1.364431 7.115305 3.453924 16 6 0 -1.472844 7.893723 5.807508 17 6 0 -2.182967 7.278227 8.052158 18 6 0 -0.862868 7.032152 7.771471 19 6 0 2.980637 4.685577 11.266067 20 6 0 0.124826 6.437177 8.682566 21 6 0 -0.109517 6.367892 10.064135 22 6 0 0.820631 5.792448 10.914126 23 6 0 2.016765 5.277910 10.392550 24 6 0 2.266463 5.349267 9.015130 25 6 0 1.326688 5.924090 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183168 9.291829 1.968384 28 6 0 1.294974 9.718858 0.653792 29 6 0 0.327562 10.500703 0.041343 30 6 0 -0.791200 10.863458 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989769 11.868477 6.118735 33 1 0 0.834758 12.611503 3.507610 34 1 0 0.911036 7.992847 5.326940 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733153 7.070300 8.958603 37 1 0 -1.019391 6.782793 10.485357 38 1 0 0.631884 5.746156 11.981244 39 1 0 3.191855 4.952026 8.611901 40 1 0 1.515554 5.972978 7.107180 41 1 0 1.958833 8.682243 2.414586 42 1 0 0.449146 10.815763 -0.988881 43 1 0 -1.580379 11.473009 0.358543 44 1 0 -0.939874 11.090011 4.828552 45 1 0 -0.258186 10.114530 6.141987 46 1 0 -0.481613 6.497546 3.633677 47 1 0 -2.257026 6.511272 3.636148 48 1 0 -1.367284 7.422575 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442847 3.895249 5.611647 2.846693 0.000000 6 N 5.923752 5.196460 6.217148 3.090226 1.350354 7 N 7.629523 5.347574 5.672914 4.499314 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377568 9 N 9.350106 12.702323 13.158467 9.022382 10.172396 10 C 7.206465 5.860761 6.200127 4.067716 2.082461 11 C 6.598680 4.038837 5.264139 3.809637 1.346250 12 C 4.088243 3.016994 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716194 3.810428 5.599013 2.960093 5.057618 16 C 1.738015 4.231369 7.163479 2.935199 4.263671 17 C 1.715054 6.341180 9.529456 4.983078 5.920579 18 C 2.543572 6.356376 8.781547 4.079587 5.339298 19 C 8.190033 11.585161 12.257487 7.987350 9.171815 20 C 3.983391 7.641378 9.480794 4.757584 6.050832 21 C 4.700281 8.732052 10.837193 6.080029 7.044096 22 C 6.074745 9.958455 11.634606 6.967572 7.955090 23 C 6.765589 10.226713 11.217386 6.773260 8.003439 24 C 6.297204 9.318021 9.912785 5.616400 7.143516 25 C 4.981809 7.997852 8.974260 4.478133 6.119561 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033972 4.687414 29 C 7.840894 3.617635 2.352110 4.947475 5.162541 30 C 6.927193 2.343956 3.609552 4.798194 4.724127 31 C 5.606862 1.355061 4.068234 3.686640 3.691419 32 H 7.989817 6.935891 6.850185 4.793046 3.124563 33 H 6.787565 3.435593 5.061879 4.297435 2.136527 34 H 4.110212 4.783089 5.739213 0.977187 3.230071 35 H 2.843673 2.290844 6.229623 3.356775 4.117445 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741827 11.366369 6.581585 7.293200 38 H 6.771749 10.820534 12.683031 7.988680 8.802951 39 H 7.122531 9.758335 9.752001 5.804453 7.472292 40 H 4.925499 7.378252 7.964814 3.630063 5.623251 41 H 6.562143 4.514155 2.590321 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132078 43 H 7.368068 2.555185 4.509547 5.767774 5.454548 44 H 4.155995 2.315403 6.150322 3.361141 2.073027 45 H 3.492622 3.842518 6.773213 2.725882 2.042646 46 H 4.210569 4.652652 5.473499 2.625128 5.183272 47 H 3.465305 4.391187 6.574229 3.943026 5.961785 48 H 4.611166 3.470750 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432212 0.000000 9 N 9.180682 11.265999 7.633308 0.000000 10 C 1.321701 1.358178 5.732455 9.951090 0.000000 11 C 2.203915 1.321597 5.668705 11.343272 2.086470 12 C 2.432576 3.602784 3.376641 10.052654 3.471741 13 C 3.301283 4.418380 2.972956 10.017341 4.295529 14 C 4.609170 5.901768 2.478350 10.053094 5.730164 15 C 5.742097 6.940690 3.172762 10.364940 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979289 17 C 6.019005 8.034518 2.306626 7.760896 7.335293 18 C 5.233563 7.363956 1.378587 6.863107 6.539267 19 C 8.245623 10.389556 6.487468 1.163013 9.101146 20 C 5.623007 7.863524 2.462836 5.393642 6.844603 21 C 6.532183 8.787268 3.732539 4.832382 7.708861 22 C 7.258692 9.510341 4.877773 3.510083 8.326670 23 C 7.189264 9.399146 5.090238 2.592327 8.164223 24 C 6.370165 8.537803 4.251958 3.511639 7.347938 25 C 5.536007 7.732277 2.870936 4.834363 6.648139 26 C 4.037258 4.386131 4.430074 11.353618 4.670805 27 C 4.414894 4.498180 5.186818 11.521175 4.799508 28 C 5.503867 5.081556 6.536377 12.835304 5.652971 29 C 6.196291 5.542025 7.211426 13.926231 6.328026 30 C 5.934079 5.447013 6.692510 13.798059 6.230428 31 C 4.923375 4.889167 5.367316 12.578116 5.451633 32 H 2.100731 2.150797 6.350318 9.650670 1.081825 33 H 3.232730 2.148604 6.165631 12.289090 3.146427 34 H 3.241764 5.025669 1.920199 8.168918 4.381440 35 H 5.086012 6.137249 3.322344 10.949205 6.145972 36 H 6.887751 8.923055 3.350449 7.716745 8.187714 37 H 6.896475 9.106729 4.073181 5.635865 8.097484 38 H 8.087404 10.319547 5.836201 3.491699 9.123148 39 H 6.634102 8.687560 4.891993 3.494972 7.491779 40 H 5.129366 7.219069 2.524410 5.648661 6.218967 41 H 4.202772 4.560317 4.929563 10.713064 4.599601 42 H 7.145111 6.270101 8.284601 14.927879 7.155446 43 H 6.730305 6.118326 7.453595 14.711012 6.999427 44 H 3.259955 3.959148 4.090250 10.984730 4.117629 45 H 2.517234 4.185974 2.765748 9.229140 3.746815 46 H 5.642995 6.971452 2.991174 9.638867 6.673584 47 H 6.639226 7.929338 3.469876 10.543117 7.748052 48 H 6.090170 6.953725 4.180072 11.327870 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387395 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897251 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789186 4.818858 3.915598 4.673361 18 C 6.673987 4.387662 4.272270 3.671221 4.347378 19 C 10.380644 8.974897 8.933166 8.921608 9.263519 20 C 7.389526 5.369213 5.285664 4.934194 5.478727 21 C 8.377040 6.411821 6.530866 6.146939 6.769663 22 C 9.257472 7.492609 7.598034 7.345313 7.885370 23 C 9.261813 7.685198 7.633261 7.544548 7.934295 24 C 8.377607 6.841155 6.601969 6.599744 6.872357 25 C 7.400264 5.642008 5.346226 5.237602 5.562119 26 C 3.316561 2.517995 1.524987 2.537873 2.998596 27 C 3.738413 3.586335 2.534190 3.623004 3.665289 28 C 4.405982 4.728158 3.809514 4.770663 4.657431 29 C 4.714831 5.088307 4.354032 5.125968 5.096025 30 C 4.381425 4.399276 3.851600 4.424444 4.636971 31 C 3.686112 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591888 4.875288 5.920094 34 H 4.387210 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738530 2.169110 1.093521 2.154688 36 H 8.130624 5.747297 5.878158 4.951790 5.672470 37 H 8.617692 6.563667 6.822161 6.313205 7.047742 38 H 10.093565 8.353494 8.559689 8.276411 8.864256 39 H 8.628655 7.298803 6.943586 7.075684 7.214170 40 H 6.852792 5.155121 4.629931 4.613450 4.790147 41 H 4.023678 3.825700 2.725092 3.862943 3.818325 42 H 5.547751 6.136479 5.437899 6.176759 6.059783 43 H 5.028744 5.080240 4.700942 5.099463 5.349543 44 H 2.723954 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091359 2.177626 2.730557 4.176699 46 H 6.078967 4.224999 2.786267 2.169697 1.092385 47 H 6.849020 4.712089 3.515158 2.172001 1.093063 48 H 5.880951 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297916 6.766873 27 C 4.873189 7.238630 6.555016 10.530687 7.372203 28 C 6.128028 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917001 9.551130 30 C 5.874658 8.222254 7.968544 12.737740 9.099772 31 C 4.533178 6.860411 6.616168 11.497046 7.771502 32 H 6.762815 7.931658 7.047671 8.894236 7.142131 33 H 5.733411 7.629116 7.224376 11.296847 8.087427 34 H 2.433856 4.184538 3.169449 7.105949 3.781331 35 H 2.119229 4.263437 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742230 2.729809 4.583454 2.163039 38 H 6.867092 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034317 2.687010 4.593496 2.152080 41 H 4.889795 7.134984 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671075 13.632542 9.877080 44 H 3.385065 5.144571 5.013275 9.890843 6.134808 45 H 2.553283 3.924048 3.538632 8.137548 4.485996 46 H 2.767199 4.798650 4.189571 8.574601 5.085538 47 H 2.690895 4.482727 4.394984 9.433023 5.580774 48 H 3.436289 5.707283 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081602 9.037362 7.929036 6.717920 27 C 8.704116 9.612669 9.368725 8.147021 7.061721 28 C 10.087425 10.996188 10.727834 9.484150 8.423177 29 C 10.850232 11.858676 11.716589 10.527368 9.385013 30 C 10.333487 11.441874 11.462634 10.367932 9.136649 31 C 8.979494 10.111668 10.193814 9.151513 7.888628 32 H 7.913707 8.364051 8.099001 7.338869 6.830119 33 H 9.102876 10.067581 10.128234 9.226193 8.169189 34 H 5.111069 6.005546 5.852685 4.735868 3.543505 35 H 6.804323 8.074475 8.403945 7.546633 6.171402 36 H 2.932413 4.252805 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255296 9.049232 8.674143 7.400713 6.416707 42 H 11.927482 12.924909 12.753910 11.544066 10.423578 43 H 11.064546 12.225136 12.328828 11.279846 10.015879 44 H 7.099241 8.258193 8.572065 7.795138 6.558498 45 H 5.426107 6.528211 6.829024 6.110363 4.919285 46 H 6.442520 7.429532 7.308336 6.150651 4.920405 47 H 6.778744 7.934585 8.089217 7.123598 5.811792 48 H 7.832749 8.935561 8.935737 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641977 5.633964 6.461299 7.226152 7.233163 33 H 3.159565 3.675710 4.089434 4.089955 3.621204 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042673 5.000778 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342182 9.147970 10.518386 11.167568 10.526386 38 H 10.059774 10.636404 12.022198 12.855332 12.392434 39 H 8.152413 8.185661 9.468493 10.604078 10.586470 40 H 5.899035 6.126376 7.465018 8.475711 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987089 4.052826 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324068 3.654136 4.734219 5.439199 5.222371 47 H 4.008189 4.727353 5.639128 5.959721 5.405588 48 H 2.666690 3.192150 3.927894 4.235057 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119213 4.162229 0.000000 34 H 4.435809 5.012589 4.964651 0.000000 35 H 2.833297 7.123865 4.786845 3.481434 0.000000 36 H 7.858160 8.734130 8.552675 5.226872 5.206687 37 H 9.148978 8.367990 9.279046 5.639154 6.817559 38 H 11.046151 9.117413 10.907641 7.028892 8.943164 39 H 9.447332 7.395258 9.501436 5.023913 8.084838 40 H 7.130742 6.469596 7.582242 2.759451 5.630026 41 H 3.369485 5.291267 4.230523 3.170954 4.522796 42 H 3.390732 8.010145 4.857139 6.933382 6.064862 43 H 2.136296 8.022640 4.128641 6.557717 4.576866 44 H 2.807658 5.154800 2.684986 3.642346 2.563059 45 H 4.106986 4.595866 3.790692 2.555958 3.020455 46 H 4.248093 7.417255 6.255333 2.653778 3.062839 47 H 4.428316 8.595657 6.840209 3.884644 2.513979 48 H 3.064998 7.890095 5.743608 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313140 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305411 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809942 10.094670 7.337683 5.436640 42 H 11.095403 12.250697 13.926897 11.579330 9.493998 43 H 9.730045 11.174310 13.144510 11.550557 9.240089 44 H 6.035830 7.110407 9.065771 8.310221 6.115987 45 H 4.829712 5.526732 7.346553 6.682418 4.607624 46 H 5.809675 6.878669 8.454960 6.376968 4.040925 47 H 5.372870 6.965423 8.864075 7.541861 5.154627 48 H 6.703384 8.112800 9.924999 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987246 4.531878 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494977 6.393853 6.057146 4.767438 4.407280 47 H 4.896815 6.873347 5.984930 4.911371 4.822661 48 H 3.556671 5.131634 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498215114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000018 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2966 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 0.000000061 -0.000000039 2 9 0.000000199 0.000000695 0.000000370 3 9 0.000000082 0.000000822 0.000000172 4 8 -0.000000007 0.000000125 -0.000000200 5 7 0.000000251 0.000000087 0.000000428 6 7 0.000000279 -0.000000311 0.000000604 7 7 0.000000099 0.000000009 0.000000685 8 7 -0.000000127 -0.000000078 -0.000000229 9 7 -0.000000456 -0.000001449 -0.000000768 10 6 0.000000300 -0.000000412 0.000000544 11 6 0.000000399 0.000000161 0.000000662 12 6 0.000000271 0.000000071 0.000000305 13 6 0.000000149 0.000000322 0.000000191 14 6 0.000000039 0.000000219 -0.000000031 15 6 -0.000000155 0.000000517 -0.000000236 16 6 -0.000000096 0.000000067 -0.000000155 17 6 -0.000000098 -0.000000190 -0.000000350 18 6 -0.000000161 -0.000000386 -0.000000088 19 6 -0.000000323 -0.000001314 -0.000000625 20 6 -0.000000207 -0.000000516 -0.000000430 21 6 -0.000000224 -0.000000783 -0.000000462 22 6 -0.000000255 -0.000001004 -0.000000514 23 6 -0.000000369 -0.000001006 -0.000000546 24 6 -0.000000391 -0.000000773 -0.000000624 25 6 -0.000000234 -0.000000584 -0.000000410 26 6 0.000000191 0.000000500 0.000000194 27 6 0.000000151 0.000000506 0.000000123 28 6 0.000000120 0.000000777 0.000000171 29 6 0.000000258 0.000000976 0.000000359 30 6 0.000000236 0.000000929 0.000000441 31 6 0.000000095 0.000000767 0.000000209 32 1 0.000000327 -0.000000437 0.000000645 33 1 0.000000419 0.000000289 0.000000790 34 1 -0.000000096 -0.000000066 0.000000066 35 1 0.000000072 0.000000508 0.000000061 36 1 -0.000000148 -0.000000370 -0.000000263 37 1 -0.000000195 -0.000000763 -0.000000305 38 1 -0.000000289 -0.000001186 -0.000000482 39 1 -0.000000333 -0.000000828 -0.000000606 40 1 -0.000000234 -0.000000420 -0.000000445 41 1 0.000000014 0.000000411 0.000000063 42 1 0.000000256 0.000001132 0.000000423 43 1 0.000000297 0.000001077 0.000000516 44 1 0.000000228 0.000000212 0.000000438 45 1 0.000000104 -0.000000022 0.000000324 46 1 -0.000000145 0.000000416 -0.000000363 47 1 -0.000000159 0.000000545 -0.000000389 48 1 -0.000000074 0.000000698 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000039 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 DE= 3.73D-11 DEPred=-7.89D-12 R=-4.73D+00 Trust test=-4.73D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00218 0.00259 0.00306 0.00392 0.00492 Eigenvalues --- 0.00810 0.00944 0.01313 0.01463 0.01632 Eigenvalues --- 0.01795 0.01907 0.02045 0.02067 0.02076 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02246 0.02256 0.02272 0.02296 0.02424 Eigenvalues --- 0.02447 0.02490 0.03105 0.04589 0.04704 Eigenvalues --- 0.04884 0.05151 0.05481 0.05556 0.05586 Eigenvalues --- 0.05851 0.06018 0.06199 0.06654 0.07251 Eigenvalues --- 0.07399 0.08448 0.08664 0.09815 0.12527 Eigenvalues --- 0.15051 0.15404 0.15792 0.15932 0.15942 Eigenvalues --- 0.15995 0.16002 0.16003 0.16011 0.16019 Eigenvalues --- 0.16020 0.16133 0.16187 0.16841 0.18581 Eigenvalues --- 0.19194 0.19261 0.20691 0.21731 0.22041 Eigenvalues --- 0.22295 0.22680 0.22975 0.23367 0.23692 Eigenvalues --- 0.23981 0.24554 0.24663 0.24780 0.24974 Eigenvalues --- 0.25032 0.25165 0.25814 0.26034 0.27007 Eigenvalues --- 0.27110 0.28345 0.29348 0.29523 0.30985 Eigenvalues --- 0.32422 0.33572 0.34449 0.34469 0.34532 Eigenvalues --- 0.34664 0.34689 0.34808 0.34818 0.35343 Eigenvalues --- 0.35414 0.35439 0.35455 0.35498 0.35514 Eigenvalues --- 0.35711 0.35941 0.35992 0.36420 0.36696 Eigenvalues --- 0.39299 0.40507 0.40908 0.41800 0.42316 Eigenvalues --- 0.43169 0.44039 0.45351 0.45587 0.46446 Eigenvalues --- 0.46762 0.46862 0.46987 0.47465 0.47556 Eigenvalues --- 0.47946 0.48261 0.49252 0.51242 0.52139 Eigenvalues --- 0.52461 0.53908 0.54308 0.56312 0.59215 Eigenvalues --- 0.63515 0.67842 1.26058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.87815372D-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= 2.18058808D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.982655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977465 6.695197 2 9 0 -2.003127 10.812770 2.790485 3 9 0 2.382341 9.359621 -0.049468 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208236 5.094551 6 7 0 2.114128 10.936098 5.958473 7 7 0 2.699023 12.629234 4.575609 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202897 11.977355 10 6 0 3.038409 11.812936 5.606688 11 6 0 1.479344 12.215174 4.279707 12 6 0 -0.110888 10.438685 5.110348 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364428 7.115301 3.453921 16 6 0 -1.472843 7.893718 5.807506 17 6 0 -2.182967 7.278228 8.052157 18 6 0 -0.862869 7.032149 7.771471 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109509 6.367913 10.064138 22 6 0 0.820638 5.792468 10.914129 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266451 5.349243 9.015128 25 6 0 1.326677 5.924066 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291831 1.968386 28 6 0 1.294981 9.718864 0.653795 29 6 0 0.327568 10.500708 0.041346 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989777 11.868481 6.118702 33 1 0 0.834720 12.611531 3.507640 34 1 0 0.911038 7.992841 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733152 7.070302 8.958603 37 1 0 -1.019374 6.782832 10.485360 38 1 0 0.631900 5.746194 11.981250 39 1 0 3.191835 4.951984 8.611898 40 1 0 1.515535 5.972938 7.107176 41 1 0 1.958838 8.682246 2.414588 42 1 0 0.449154 10.815771 -0.988876 43 1 0 -1.580374 11.473011 0.358545 44 1 0 -0.939876 11.090001 4.828560 45 1 0 -0.258179 10.114521 6.141991 46 1 0 -0.481609 6.497543 3.633674 47 1 0 -2.257021 6.511267 3.636144 48 1 0 -1.367280 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846699 0.000000 6 N 5.923761 5.196455 6.217119 3.090220 1.350354 7 N 7.629519 5.347562 5.672918 4.499332 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377572 9 N 9.350106 12.702322 13.158469 9.022382 10.172400 10 C 7.206470 5.860752 6.200103 4.067721 2.082461 11 C 6.598671 4.038827 5.264157 3.809659 1.346250 12 C 4.088238 3.016998 5.831319 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008111 5.879325 2.439262 3.847802 15 C 3.716198 3.810428 5.599016 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935199 4.263673 17 C 1.715054 6.341177 9.529458 4.983077 5.920577 18 C 2.543572 6.356374 8.781548 4.079587 5.339299 19 C 8.190032 11.585159 12.257489 7.987350 9.171818 20 C 3.983391 7.641376 9.480796 4.757584 6.050834 21 C 4.700281 8.732042 10.837189 6.080022 7.044082 22 C 6.074745 9.958447 11.634602 6.967566 7.955078 23 C 6.765588 10.226711 11.217388 6.773260 8.003442 24 C 6.297203 9.318026 9.912793 5.616406 7.143533 25 C 4.981808 7.997857 8.974269 4.478141 6.119580 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667491 28 C 7.594474 4.079165 1.343870 4.033971 4.687409 29 C 7.840895 3.617635 2.352110 4.947475 5.162535 30 C 6.927192 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989828 6.935881 6.850149 4.793046 3.124562 33 H 6.787548 3.435583 5.061924 4.297464 2.136527 34 H 4.110213 4.783090 5.739213 0.977188 3.230077 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424573 8.741812 11.366359 6.581573 7.293174 38 H 6.771749 10.820523 12.683023 7.988670 8.802931 39 H 7.122529 9.758345 9.752016 5.804465 7.472321 40 H 4.925497 7.378264 7.964830 3.630081 5.623286 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155983 2.315407 6.150325 3.361141 2.073025 45 H 3.492620 3.842524 6.773211 2.725881 2.042647 46 H 4.210573 4.652652 5.473503 2.625123 5.183274 47 H 3.465310 4.391188 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882391 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180690 11.266020 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951110 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376638 10.052648 3.471741 13 C 3.301277 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364940 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979297 17 C 6.019016 8.034518 2.306626 7.760895 7.335303 18 C 5.233573 7.363963 1.378587 6.863107 6.539279 19 C 8.245632 10.389575 6.487468 1.163013 9.101165 20 C 5.623016 7.863535 2.462835 5.393642 6.844618 21 C 6.532179 8.787260 3.732537 4.832382 7.708860 22 C 7.258689 9.510338 4.877771 3.510083 8.326672 23 C 7.189273 9.399164 5.090238 2.592327 8.164241 24 C 6.370188 8.537840 4.251959 3.511639 7.347973 25 C 5.536032 7.732313 2.870938 4.834363 6.648174 26 C 4.037242 4.386131 4.430075 11.353618 4.670793 27 C 4.414871 4.498185 5.186819 11.521175 4.799491 28 C 5.503841 5.081556 6.536378 12.835305 5.652949 29 C 6.196269 5.542017 7.211426 13.926231 6.328003 30 C 5.934062 5.447002 6.692510 13.798059 6.230409 31 C 4.923362 4.889158 5.367316 12.578115 5.451619 32 H 2.100731 2.150797 6.350332 9.650696 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241762 5.025686 1.920200 8.168917 4.381448 35 H 5.086013 6.137245 3.322344 10.949204 6.145971 36 H 6.887763 8.923053 3.350449 7.716743 8.187724 37 H 6.896460 9.106703 4.073176 5.635865 8.097468 38 H 8.087394 10.319532 5.836199 3.491699 9.123140 39 H 6.634134 8.687615 4.891995 3.494971 7.491828 40 H 5.129404 7.219124 2.524414 5.648661 6.219018 41 H 4.202747 4.560329 4.929565 10.713065 4.599586 42 H 7.145088 6.270092 8.284602 14.927879 7.155421 43 H 6.730291 6.118310 7.453594 14.711011 6.999408 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517242 4.185974 2.765744 9.229130 3.746819 46 H 5.642988 6.971463 2.991174 9.638868 6.673583 47 H 6.639223 7.929343 3.469875 10.543116 7.748053 48 H 6.090161 6.953730 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387404 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789179 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377025 6.411803 6.530856 6.146936 6.769666 22 C 9.257462 7.492592 7.598026 7.345311 7.885373 23 C 9.261822 7.685192 7.633259 7.544547 7.934295 24 C 8.377635 6.841160 6.601973 6.599745 6.872355 25 C 7.400291 5.642014 5.346232 5.237603 5.562116 26 C 3.316570 2.517995 1.524988 2.537874 2.998598 27 C 3.738430 3.586334 2.534190 3.623005 3.665292 28 C 4.405995 4.728158 3.809514 4.770665 4.657435 29 C 4.714836 5.088307 4.354032 5.125970 5.096028 30 C 4.381423 4.399277 3.851600 4.424444 4.636973 31 C 3.686111 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639456 33 H 1.081077 2.860788 3.591904 4.875293 5.920108 34 H 4.387227 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747290 5.878157 4.951790 5.672474 37 H 8.617660 6.563639 6.822146 6.313200 7.047747 38 H 10.093543 8.353471 8.559677 8.276407 8.864260 39 H 8.628698 7.298816 6.943595 7.075686 7.214166 40 H 6.852839 5.155140 4.629946 4.613454 4.790141 41 H 4.023700 3.825698 2.725091 3.862945 3.818328 42 H 5.547755 6.136480 5.437900 6.176761 6.059786 43 H 5.028737 5.080242 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815839 4.227069 45 H 3.301490 1.091359 2.177626 2.730560 4.176701 46 H 6.078980 4.224997 2.786266 2.169696 1.092385 47 H 6.849026 4.712089 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453007 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766872 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579246 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737740 9.099771 31 C 4.533178 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931673 7.047688 8.894262 7.142152 33 H 5.733410 7.629102 7.224372 11.296856 8.087427 34 H 2.433857 4.184538 3.169449 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783564 8.671074 13.632540 9.877078 44 H 3.385057 5.144557 5.013263 9.890834 6.134797 45 H 2.553283 3.924042 3.538625 8.137539 4.485987 46 H 2.767200 4.798654 4.189573 8.574602 5.085540 47 H 2.690895 4.482732 4.394986 9.433023 5.580775 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081595 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147028 7.061729 28 C 10.087419 10.996183 10.727834 9.484157 8.423185 29 C 10.850225 11.858670 11.716589 10.527375 9.385020 30 C 10.333479 11.441867 11.462633 10.367938 9.136655 31 C 8.979485 10.111661 10.193813 9.151518 7.888634 32 H 7.913713 8.364059 8.099026 7.338910 6.830159 33 H 9.102856 10.067566 10.128240 9.226219 8.169214 34 H 5.111063 6.005540 5.852684 4.735873 3.543512 35 H 6.804319 8.074473 8.403944 7.546635 6.171403 36 H 2.932416 4.252807 5.275469 5.287842 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674144 7.400721 6.416716 42 H 11.927475 12.924903 12.753910 11.544072 10.423585 43 H 11.064538 12.225129 12.328827 11.279851 10.015885 44 H 7.099218 8.258172 8.572055 7.795139 6.558500 45 H 5.426086 6.528191 6.829014 6.110364 4.919289 46 H 6.442525 7.429536 7.308337 6.150648 4.920402 47 H 6.778751 7.934590 8.089217 7.123592 5.811786 48 H 7.832751 8.935563 8.935737 7.822560 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641961 5.633939 6.461268 7.226121 7.233138 33 H 3.159589 3.675749 4.089474 4.089984 3.621218 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342168 9.147958 10.518374 11.167555 10.526372 38 H 10.059763 10.636394 12.022188 12.855322 12.392423 39 H 8.152424 8.185674 9.468506 10.604090 10.586481 40 H 5.899050 6.126392 7.465034 8.475725 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987093 4.052831 45 H 3.462661 4.491469 5.717442 6.140855 5.435489 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008191 4.727356 5.639131 5.959725 5.405591 48 H 2.666693 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490849 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012594 4.964672 0.000000 35 H 2.833296 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734147 8.552656 5.226872 5.206687 37 H 9.148964 8.367982 9.279007 5.639142 6.817553 38 H 11.046140 9.117412 10.907614 7.028883 8.943160 39 H 9.447342 7.395314 9.501479 5.023923 8.084841 40 H 7.130755 6.469650 7.582287 2.759469 5.630030 41 H 3.369485 5.291244 4.230565 3.170954 4.522796 42 H 3.390732 8.010111 4.857167 6.933382 6.064862 43 H 2.136295 8.022617 4.128645 6.557717 4.576865 44 H 2.807662 5.154801 2.684972 3.642343 2.563055 45 H 4.106990 4.595873 3.790685 2.555954 3.020460 46 H 4.248094 7.417252 6.255354 2.653776 3.062839 47 H 4.428317 8.595657 6.840219 3.884643 2.513980 48 H 3.065000 7.890087 5.743626 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809931 10.094661 7.337697 5.436658 42 H 11.095403 12.250685 13.926887 11.579342 9.494012 43 H 9.730043 11.174295 13.144499 11.550568 9.240101 44 H 6.035816 7.110373 9.065744 8.310230 6.116001 45 H 4.829706 5.526701 7.346527 6.682426 4.607640 46 H 5.809679 6.878676 8.454966 6.376963 4.040917 47 H 5.372876 6.965434 8.864084 7.541852 5.154613 48 H 6.703388 8.112803 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987251 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494980 6.393855 6.057148 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543204 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496588136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000017 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2946. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1331 708. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000000078 -0.000000144 2 9 0.000000262 0.000000673 0.000000400 3 9 0.000000142 0.000000787 0.000000147 4 8 0.000000007 0.000000089 0.000000074 5 7 0.000000259 -0.000000047 0.000000554 6 7 0.000000146 -0.000000152 0.000000363 7 7 0.000000536 -0.000000033 0.000000721 8 7 -0.000000133 -0.000000115 -0.000000199 9 7 -0.000000466 -0.000001452 -0.000000777 10 6 0.000000249 -0.000000277 0.000000681 11 6 0.000000286 0.000000029 0.000000671 12 6 0.000000155 0.000000117 0.000000345 13 6 0.000000025 0.000000246 0.000000065 14 6 -0.000000027 0.000000386 -0.000000056 15 6 -0.000000095 0.000000523 -0.000000275 16 6 -0.000000023 0.000000090 -0.000000087 17 6 -0.000000132 -0.000000266 -0.000000188 18 6 -0.000000103 -0.000000272 -0.000000375 19 6 -0.000000172 -0.000001387 -0.000000474 20 6 -0.000000217 -0.000000568 -0.000000373 21 6 -0.000000233 -0.000000780 -0.000000400 22 6 -0.000000449 -0.000000959 -0.000000426 23 6 -0.000000375 -0.000001001 -0.000000647 24 6 -0.000000252 -0.000000799 -0.000000676 25 6 -0.000000316 -0.000000525 -0.000000482 26 6 0.000000084 0.000000520 0.000000179 27 6 0.000000045 0.000000568 0.000000181 28 6 0.000000150 0.000000763 0.000000248 29 6 0.000000206 0.000000968 0.000000330 30 6 0.000000217 0.000000940 0.000000431 31 6 0.000000234 0.000000667 0.000000401 32 1 0.000000285 -0.000000430 0.000000616 33 1 0.000000364 0.000000318 0.000000694 34 1 -0.000000024 -0.000000012 -0.000000143 35 1 0.000000048 0.000000447 0.000000062 36 1 -0.000000177 -0.000000344 -0.000000286 37 1 -0.000000184 -0.000000805 -0.000000319 38 1 -0.000000289 -0.000001214 -0.000000471 39 1 -0.000000307 -0.000000815 -0.000000613 40 1 -0.000000223 -0.000000389 -0.000000429 41 1 0.000000038 0.000000399 0.000000026 42 1 0.000000248 0.000001147 0.000000394 43 1 0.000000299 0.000001085 0.000000503 44 1 0.000000230 0.000000242 0.000000462 45 1 0.000000153 -0.000000088 0.000000238 46 1 -0.000000177 0.000000394 -0.000000369 47 1 -0.000000168 0.000000558 -0.000000375 48 1 -0.000000077 0.000000693 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000040 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= 2.27D-12 DEPred=-6.98D-12 R=-3.26D-01 Trust test=-3.26D-01 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00214 0.00241 0.00318 0.00388 0.00548 Eigenvalues --- 0.00801 0.00941 0.01307 0.01472 0.01633 Eigenvalues --- 0.01795 0.01907 0.02045 0.02067 0.02077 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02248 0.02256 0.02273 0.02293 0.02426 Eigenvalues --- 0.02448 0.02490 0.03102 0.04594 0.04699 Eigenvalues --- 0.04908 0.05160 0.05476 0.05548 0.05589 Eigenvalues --- 0.05923 0.05995 0.06199 0.06653 0.07279 Eigenvalues --- 0.07319 0.08453 0.08654 0.09817 0.12554 Eigenvalues --- 0.15083 0.15425 0.15757 0.15932 0.15944 Eigenvalues --- 0.15995 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16020 0.16128 0.16191 0.16854 0.18472 Eigenvalues --- 0.19195 0.19298 0.20757 0.21743 0.22037 Eigenvalues --- 0.22235 0.22664 0.22975 0.23368 0.23701 Eigenvalues --- 0.23984 0.24534 0.24682 0.24782 0.24973 Eigenvalues --- 0.25032 0.25166 0.25818 0.26045 0.27031 Eigenvalues --- 0.27108 0.28304 0.29346 0.29550 0.31004 Eigenvalues --- 0.32407 0.33506 0.34450 0.34473 0.34530 Eigenvalues --- 0.34653 0.34690 0.34813 0.34836 0.35344 Eigenvalues --- 0.35414 0.35443 0.35456 0.35498 0.35515 Eigenvalues --- 0.35712 0.35947 0.35993 0.36421 0.36642 Eigenvalues --- 0.39290 0.40446 0.41055 0.41886 0.42318 Eigenvalues --- 0.43182 0.43941 0.45362 0.45598 0.46433 Eigenvalues --- 0.46746 0.46841 0.46891 0.47474 0.47557 Eigenvalues --- 0.47942 0.48256 0.49332 0.51217 0.52186 Eigenvalues --- 0.52393 0.53864 0.54334 0.56302 0.59255 Eigenvalues --- 0.63657 0.67855 1.26101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.76545647D-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= 2.13657302D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 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0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.288204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977468 6.695199 2 9 0 -2.003129 10.812774 2.790484 3 9 0 2.382330 9.359607 -0.049474 4 8 0 1.084526 8.430862 4.470820 5 7 0 1.112615 11.208237 5.094551 6 7 0 2.114111 10.936112 5.958500 7 7 0 2.699051 12.629206 4.575604 8 7 0 -0.487527 7.380565 6.491539 9 7 0 3.764025 4.202896 11.977351 10 6 0 3.038407 11.812933 5.606713 11 6 0 1.479375 12.215150 4.279688 12 6 0 -0.110890 10.438695 5.110343 13 6 0 -0.054234 9.196524 4.177880 14 6 0 -1.351268 8.341299 4.376555 15 6 0 -1.364432 7.115306 3.453926 16 6 0 -1.472843 7.893726 5.807509 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032153 7.771472 19 6 0 2.980638 4.685574 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109521 6.367883 10.064135 22 6 0 0.820627 5.792438 10.914125 23 6 0 2.016766 5.277908 10.392549 24 6 0 2.266467 5.349274 9.015130 25 6 0 1.326692 5.924098 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183166 9.291828 1.968383 28 6 0 1.294972 9.718855 0.653790 29 6 0 0.327560 10.500699 0.041341 30 6 0 -0.791202 10.863457 0.784794 31 6 0 -0.900690 10.436256 2.098348 32 1 0 3.989765 11.868482 6.118745 33 1 0 0.834771 12.611492 3.507596 34 1 0 0.911036 7.992850 5.326940 35 1 0 -2.211547 8.973730 4.140464 36 1 0 -2.733153 7.070301 8.958604 37 1 0 -1.019398 6.782777 10.485356 38 1 0 0.631878 5.746139 11.981242 39 1 0 3.191862 4.952039 8.611902 40 1 0 1.515561 5.972993 7.107182 41 1 0 1.958831 8.682242 2.414585 42 1 0 0.449143 10.815758 -0.988883 43 1 0 -1.580380 11.473007 0.358541 44 1 0 -0.939874 11.090015 4.828550 45 1 0 -0.258187 10.114535 6.141986 46 1 0 -0.481614 6.497547 3.633679 47 1 0 -2.257026 6.511274 3.636151 48 1 0 -1.367285 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717330 5.423035 0.000000 4 O 4.642177 4.246251 4.793737 0.000000 5 N 5.442848 3.895250 5.611648 2.846690 0.000000 6 N 5.923750 5.196461 6.217159 3.090230 1.350354 7 N 7.629524 5.347577 5.672913 4.499307 2.192085 8 N 2.556217 5.270191 7.411986 2.767269 4.377568 9 N 9.350107 12.702326 13.158467 9.022384 10.172400 10 C 7.206463 5.860763 6.200136 4.067716 2.082461 11 C 6.598683 4.038839 5.264132 3.809629 1.346250 12 C 4.088245 3.016993 5.831320 2.422686 1.445479 13 C 4.036572 2.887096 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716193 3.810428 5.599011 2.960094 5.057617 16 C 1.738015 4.231370 7.163478 2.935199 4.263671 17 C 1.715054 6.341181 9.529455 4.983078 5.920581 18 C 2.543572 6.356378 8.781546 4.079588 5.339300 19 C 8.190033 11.585163 12.257487 7.987352 9.171818 20 C 3.983392 7.641380 9.480794 4.757585 6.050835 21 C 4.700281 8.732056 10.837195 6.080033 7.044104 22 C 6.074745 9.958459 11.634608 6.967575 7.955098 23 C 6.765589 10.226715 11.217386 6.773261 8.003442 24 C 6.297204 9.318021 9.912782 5.616398 7.143513 25 C 4.981809 7.997851 8.974257 4.478130 6.119557 26 C 5.266008 2.375623 3.626511 2.358306 3.022822 27 C 6.424584 3.625135 2.348262 2.648241 3.667496 28 C 7.594472 4.079165 1.343870 4.033972 4.687416 29 C 7.840894 3.617635 2.352110 4.947475 5.162543 30 C 6.927193 2.343956 3.609553 4.798194 4.724129 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989814 6.935894 6.850199 4.793047 3.124563 33 H 6.787571 3.435595 5.061862 4.297424 2.136527 34 H 4.110212 4.783089 5.739212 0.977187 3.230070 35 H 2.843673 2.290845 6.229622 3.356776 4.117446 36 H 2.449403 7.251534 10.609173 6.046983 6.844221 37 H 4.424573 8.741834 11.366373 6.581590 7.293213 38 H 6.771749 10.820540 12.683035 7.988684 8.802962 39 H 7.122531 9.758333 9.751996 5.804449 7.472285 40 H 4.925500 7.378248 7.964808 3.630057 5.623240 41 H 6.562142 4.514155 2.590320 2.248489 3.778750 42 H 8.874427 4.505248 2.596166 5.991644 6.132079 43 H 7.368068 2.555185 4.509547 5.767774 5.454550 44 H 4.155999 2.315402 6.150322 3.361140 2.073027 45 H 3.492623 3.842516 6.773213 2.725881 2.042646 46 H 4.210567 4.652652 5.473498 2.625129 5.183272 47 H 3.465303 4.391187 6.574227 3.943027 5.961784 48 H 4.611165 3.470750 4.882384 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432209 0.000000 9 N 9.180685 11.265998 7.633309 0.000000 10 C 1.321701 1.358179 5.732453 9.951091 0.000000 11 C 2.203915 1.321597 5.668704 11.343274 2.086470 12 C 2.432576 3.602784 3.376643 10.052659 3.471741 13 C 3.301286 4.418378 2.972956 10.017343 4.295531 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742100 6.940688 3.172762 10.364940 6.788754 16 C 4.705864 6.430168 1.304637 8.894603 5.979288 17 C 6.019003 8.034519 2.306626 7.760896 7.335292 18 C 5.233562 7.363956 1.378586 6.863108 6.539265 19 C 8.245626 10.389555 6.487469 1.163013 9.101146 20 C 5.623007 7.863523 2.462836 5.393643 6.844602 21 C 6.532189 8.787275 3.732540 4.832383 7.708867 22 C 7.258698 9.510348 4.877774 3.510084 8.326676 23 C 7.189266 9.399146 5.090239 2.592328 8.164223 24 C 6.370162 8.537794 4.251957 3.511639 7.347931 25 C 5.536002 7.732268 2.870936 4.834364 6.648131 26 C 4.037264 4.386130 4.430074 11.353620 4.670809 27 C 4.414903 4.498178 5.186818 11.521176 4.799514 28 C 5.503876 5.081556 6.536376 12.835305 5.652979 29 C 6.196299 5.542027 7.211425 13.926232 6.328034 30 C 5.934084 5.447016 6.692510 13.798061 6.230434 31 C 4.923379 4.889168 5.367316 12.578118 5.451637 32 H 2.100731 2.150797 6.350316 9.650669 1.081825 33 H 3.232730 2.148604 6.165630 12.289091 3.146427 34 H 3.241766 5.025664 1.920198 8.168920 4.381440 35 H 5.086012 6.137250 3.322344 10.949206 6.145973 36 H 6.887749 8.923057 3.350449 7.716746 8.187713 37 H 6.896484 9.106742 4.073182 5.635865 8.097494 38 H 8.087414 10.319559 5.836202 3.491699 9.123157 39 H 6.634095 8.687546 4.891992 3.494972 7.491767 40 H 5.129355 7.219051 2.524408 5.648662 6.218952 41 H 4.202782 4.560313 4.929562 10.713065 4.599607 42 H 7.145120 6.270104 8.284601 14.927880 7.155454 43 H 6.730310 6.118330 7.453595 14.711014 6.999433 44 H 3.259954 3.959150 4.090253 10.984736 4.117629 45 H 2.517231 4.185974 2.765750 9.229146 3.746813 46 H 5.642999 6.971448 2.991173 9.638866 6.673585 47 H 6.639227 7.929336 3.469875 10.543115 7.748052 48 H 6.090174 6.953723 4.180072 11.327870 6.995308 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387391 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897247 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969482 2.522980 1.504239 2.481339 17 C 7.212315 4.789189 4.818859 3.915598 4.673359 18 C 6.673988 4.387666 4.272271 3.671221 4.347377 19 C 10.380645 8.974902 8.933168 8.921609 9.263518 20 C 7.389528 5.369217 5.285666 4.934194 5.478725 21 C 8.377049 6.411830 6.530870 6.146940 6.769660 22 C 9.257480 7.492617 7.598038 7.345314 7.885368 23 C 9.261814 7.685203 7.633263 7.544548 7.934294 24 C 8.377600 6.841155 6.601968 6.599743 6.872357 25 C 7.400257 5.642007 5.346224 5.237601 5.562119 26 C 3.316557 2.517995 1.524987 2.537873 2.998595 27 C 3.738406 3.586335 2.534190 3.623003 3.665288 28 C 4.405976 4.728159 3.809514 4.770662 4.657430 29 C 4.714828 5.088307 4.354032 5.125968 5.096023 30 C 4.381424 4.399275 3.851600 4.424443 4.636970 31 C 3.686111 3.113825 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221134 6.633467 7.639461 33 H 1.081077 2.860790 3.591882 4.875285 5.920087 34 H 4.387205 2.659588 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154687 36 H 8.130629 5.747300 5.878159 4.951789 5.672469 37 H 8.617706 6.563679 6.822168 6.313207 7.047739 38 H 10.093577 8.353505 8.559694 8.276412 8.864254 39 H 8.628643 7.298800 6.943583 7.075683 7.214171 40 H 6.852777 5.155114 4.629926 4.613449 4.790148 41 H 4.023670 3.825701 2.725092 3.862943 3.818324 42 H 5.547748 6.136479 5.437899 6.176759 6.059781 43 H 5.028744 5.080239 4.700941 5.099463 5.349542 44 H 2.723957 1.091256 2.189301 2.815845 4.227074 45 H 3.301494 1.091358 2.177625 2.730556 4.176699 46 H 6.078963 4.225000 2.786268 2.169697 1.092385 47 H 6.849017 4.712089 3.515158 2.172001 1.093063 48 H 5.880947 4.241781 2.830724 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425028 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297918 6.766873 27 C 4.873188 7.238629 6.555015 10.530688 7.372203 28 C 6.128027 8.531622 7.907973 11.865740 8.752137 29 C 6.579244 8.992233 8.555867 12.917003 9.551130 30 C 5.874658 8.222254 7.968544 12.737742 9.099773 31 C 4.533178 6.860411 6.616169 11.497048 7.771503 32 H 6.762813 7.931654 7.047668 8.894235 7.142129 33 H 5.733411 7.629122 7.224379 11.296848 8.087429 34 H 2.433855 4.184537 3.169449 7.105951 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583455 2.163039 38 H 6.867092 5.070340 4.648684 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782713 4.034318 2.687010 4.593497 2.152080 41 H 4.889794 7.134983 6.275430 9.765560 6.905902 42 H 7.643511 10.058954 9.632282 13.934540 10.621398 43 H 6.520282 8.783566 8.671076 13.632543 9.877081 44 H 3.385068 5.144576 5.013279 9.890849 6.134813 45 H 2.553284 3.924051 3.538636 8.137554 4.486001 46 H 2.767198 4.798648 4.189569 8.574600 5.085536 47 H 2.690894 4.482725 4.394983 9.433022 5.580772 48 H 3.436289 5.707281 5.403939 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081605 9.037363 7.929034 6.717918 27 C 8.704119 9.612672 9.368725 8.147019 7.061718 28 C 10.087427 10.996191 10.727834 9.484147 8.423174 29 C 10.850235 11.858679 11.716590 10.527366 9.385010 30 C 10.333491 11.441878 11.462635 10.367931 9.136647 31 C 8.979497 10.111672 10.193816 9.151511 7.888626 32 H 7.913711 8.364055 8.098999 7.338860 6.830110 33 H 9.102886 10.067590 10.128235 9.226186 8.169182 34 H 5.111073 6.005549 5.852687 4.735867 3.543502 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255298 9.049235 8.674143 7.400711 6.416704 42 H 11.927485 12.924912 12.753910 11.544063 10.423575 43 H 11.064550 12.225140 12.328829 11.279844 10.015877 44 H 7.099251 8.258203 8.572071 7.795139 6.558498 45 H 5.426117 6.528221 6.829030 6.110364 4.919285 46 H 6.442517 7.429529 7.308334 6.150650 4.920405 47 H 6.778740 7.934581 8.089215 7.123598 5.811793 48 H 7.832747 8.935559 8.935736 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641983 5.633973 6.461311 7.226162 7.233170 33 H 3.159555 3.675694 4.089418 4.089943 3.621197 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764715 4.042673 5.000778 5.057817 4.104750 36 H 7.302341 8.314801 9.602633 10.032605 9.217938 37 H 8.342187 9.147975 10.518391 11.167573 10.526392 38 H 10.059779 10.636408 12.022202 12.855337 12.392439 39 H 8.152410 8.185656 9.468488 10.604073 10.586467 40 H 5.899030 6.126369 7.465012 8.475705 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987088 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435485 46 H 3.324068 3.654135 4.734218 5.439199 5.222371 47 H 4.008188 4.727351 5.639126 5.959719 5.405587 48 H 2.666690 3.192148 3.927892 4.235056 3.846766 31 32 33 34 35 31 C 0.000000 32 H 6.490872 0.000000 33 H 3.119208 4.162229 0.000000 34 H 4.435808 5.012589 4.964644 0.000000 35 H 2.833297 7.123866 4.786846 3.481433 0.000000 36 H 7.858161 8.734126 8.552682 5.226872 5.206686 37 H 9.148984 8.367998 9.279062 5.639158 6.817561 38 H 11.046156 9.117421 10.907654 7.028896 8.943166 39 H 9.447328 7.395245 9.501423 5.023910 8.084837 40 H 7.130737 6.469581 7.582227 2.759444 5.630024 41 H 3.369485 5.291277 4.230507 3.170954 4.522796 42 H 3.390732 8.010157 4.857128 6.933382 6.064862 43 H 2.136296 8.022648 4.128638 6.557716 4.576866 44 H 2.807658 5.154799 2.684991 3.642347 2.563061 45 H 4.106985 4.595864 3.790695 2.555959 3.020454 46 H 4.248093 7.417258 6.255325 2.653778 3.062839 47 H 4.428315 8.595659 6.840205 3.884643 2.513979 48 H 3.064998 7.890099 5.743600 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305412 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809947 10.094674 7.337678 5.436634 42 H 11.095402 12.250702 13.926901 11.579326 9.493992 43 H 9.730046 11.174316 13.144516 11.550554 9.240085 44 H 6.035835 7.110420 9.065783 8.310219 6.115982 45 H 4.829716 5.526745 7.346564 6.682416 4.607619 46 H 5.809673 6.878666 8.454957 6.376968 4.040927 47 H 5.372868 6.965418 8.864071 7.541863 5.154631 48 H 6.703383 8.112798 9.924997 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987246 4.531877 0.000000 45 H 4.567291 7.200092 6.086204 1.772392 0.000000 46 H 3.494976 6.393852 6.057146 4.767440 4.407281 47 H 4.896813 6.873345 5.984929 4.911372 4.822661 48 H 3.556669 5.131633 4.543201 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497773381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000025 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1614 1398. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 0.000000028 0.000000067 2 9 0.000000167 0.000000705 0.000000378 3 9 0.000000058 0.000000836 0.000000184 4 8 0.000000028 0.000000114 -0.000000330 5 7 0.000000067 -0.000000042 0.000000458 6 7 0.000000364 -0.000000272 0.000000682 7 7 0.000000125 -0.000000034 0.000000835 8 7 -0.000000075 -0.000000053 -0.000000316 9 7 -0.000000477 -0.000001436 -0.000000785 10 6 0.000000329 -0.000000362 0.000000368 11 6 0.000000505 0.000000221 0.000000680 12 6 0.000000335 0.000000061 0.000000264 13 6 0.000000189 0.000000358 0.000000240 14 6 0.000000078 0.000000136 -0.000000042 15 6 -0.000000185 0.000000529 -0.000000212 16 6 -0.000000138 0.000000046 -0.000000187 17 6 -0.000000162 -0.000000149 -0.000000410 18 6 -0.000000246 -0.000000412 0.000000049 19 6 -0.000000403 -0.000001265 -0.000000708 20 6 -0.000000190 -0.000000505 -0.000000425 21 6 -0.000000225 -0.000000794 -0.000000467 22 6 -0.000000151 -0.000001043 -0.000000566 23 6 -0.000000357 -0.000001018 -0.000000486 24 6 -0.000000424 -0.000000774 -0.000000542 25 6 -0.000000197 -0.000000593 -0.000000396 26 6 0.000000209 0.000000504 0.000000185 27 6 0.000000205 0.000000481 0.000000081 28 6 0.000000067 0.000000809 0.000000121 29 6 0.000000294 0.000000965 0.000000394 30 6 0.000000272 0.000000909 0.000000439 31 6 0.000000040 0.000000803 0.000000110 32 1 0.000000269 -0.000000449 0.000000620 33 1 0.000000378 0.000000311 0.000000756 34 1 -0.000000134 -0.000000097 0.000000187 35 1 0.000000083 0.000000551 0.000000057 36 1 -0.000000127 -0.000000374 -0.000000277 37 1 -0.000000190 -0.000000755 -0.000000300 38 1 -0.000000288 -0.000001179 -0.000000493 39 1 -0.000000342 -0.000000830 -0.000000602 40 1 -0.000000231 -0.000000431 -0.000000467 41 1 0.000000008 0.000000412 0.000000088 42 1 0.000000259 0.000001124 0.000000443 43 1 0.000000294 0.000001074 0.000000522 44 1 0.000000216 0.000000218 0.000000424 45 1 0.000000082 -0.000000005 0.000000369 46 1 -0.000000126 0.000000426 -0.000000357 47 1 -0.000000153 0.000000542 -0.000000394 48 1 -0.000000071 0.000000705 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000059 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 62 DE= -6.14D-11 DEPred=-1.29D-11 R= 4.77D+00 Trust test= 4.77D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00216 0.00261 0.00305 0.00391 0.00491 Eigenvalues --- 0.00811 0.00943 0.01315 0.01464 0.01633 Eigenvalues --- 0.01795 0.01908 0.02045 0.02067 0.02076 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02248 0.02257 0.02273 0.02297 0.02424 Eigenvalues --- 0.02450 0.02490 0.03103 0.04590 0.04703 Eigenvalues --- 0.04885 0.05154 0.05482 0.05557 0.05586 Eigenvalues --- 0.05845 0.06021 0.06200 0.06649 0.07257 Eigenvalues --- 0.07415 0.08447 0.08662 0.09817 0.12528 Eigenvalues --- 0.15050 0.15404 0.15807 0.15931 0.15942 Eigenvalues --- 0.15995 0.16001 0.16004 0.16012 0.16017 Eigenvalues --- 0.16019 0.16127 0.16190 0.16842 0.18593 Eigenvalues --- 0.19200 0.19268 0.20705 0.21729 0.22040 Eigenvalues --- 0.22292 0.22664 0.22977 0.23365 0.23697 Eigenvalues --- 0.23978 0.24553 0.24668 0.24784 0.24975 Eigenvalues --- 0.25032 0.25165 0.25814 0.26051 0.27005 Eigenvalues --- 0.27109 0.28382 0.29352 0.29548 0.30984 Eigenvalues --- 0.32441 0.33578 0.34447 0.34467 0.34531 Eigenvalues --- 0.34651 0.34690 0.34809 0.34815 0.35343 Eigenvalues --- 0.35414 0.35445 0.35457 0.35499 0.35514 Eigenvalues --- 0.35711 0.35943 0.35995 0.36417 0.36702 Eigenvalues --- 0.39293 0.40494 0.40948 0.41850 0.42320 Eigenvalues --- 0.43186 0.44093 0.45343 0.45589 0.46472 Eigenvalues --- 0.46763 0.46854 0.47009 0.47450 0.47556 Eigenvalues --- 0.47944 0.48262 0.49225 0.51254 0.52158 Eigenvalues --- 0.52491 0.53926 0.54329 0.56337 0.59203 Eigenvalues --- 0.63534 0.67865 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.49012085D-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= 2.15606044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 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2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 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-0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.616392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812769 2.790485 3 9 0 2.382342 9.359622 -0.049468 4 8 0 1.084528 8.430850 4.470817 5 7 0 1.112611 11.208235 5.094552 6 7 0 2.114129 10.936096 5.958471 7 7 0 2.699021 12.629235 4.575611 8 7 0 -0.487528 7.380556 6.491536 9 7 0 3.764021 4.202899 11.977355 10 6 0 3.038409 11.812935 5.606687 11 6 0 1.479343 12.215175 4.279709 12 6 0 -0.110888 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115300 3.453920 16 6 0 -1.472844 7.893717 5.807505 17 6 0 -2.182967 7.278226 8.052157 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109507 6.367916 10.064138 22 6 0 0.820639 5.792472 10.914130 23 6 0 2.016762 5.277909 10.392551 24 6 0 2.266449 5.349240 9.015128 25 6 0 1.326675 5.924063 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294981 9.718865 0.653795 29 6 0 0.327569 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989778 11.868479 6.118700 33 1 0 0.834717 12.611534 3.507644 34 1 0 0.911038 7.992840 5.326938 35 1 0 -2.211544 8.973723 4.140460 36 1 0 -2.733152 7.070300 8.958603 37 1 0 -1.019372 6.782838 10.485360 38 1 0 0.631902 5.746201 11.981251 39 1 0 3.191832 4.951979 8.611898 40 1 0 1.515533 5.972932 7.107175 41 1 0 1.958839 8.682247 2.414588 42 1 0 0.449155 10.815773 -0.988875 43 1 0 -1.580374 11.473012 0.358546 44 1 0 -0.939876 11.089999 4.828561 45 1 0 -0.258179 10.114519 6.141992 46 1 0 -0.481609 6.497543 3.633673 47 1 0 -2.257021 6.511266 3.636143 48 1 0 -1.367280 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611641 2.846700 0.000000 6 N 5.923763 5.196455 6.217117 3.090219 1.350354 7 N 7.629519 5.347562 5.672919 4.499334 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206472 5.860751 6.200101 4.067721 2.082461 11 C 6.598671 4.038827 5.264159 3.809661 1.346250 12 C 4.088238 3.016998 5.831318 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008111 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599017 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341177 9.529458 4.983077 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585159 12.257489 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757583 6.050833 21 C 4.700281 8.732041 10.837188 6.080021 7.044079 22 C 6.074745 9.958446 11.634601 6.967565 7.955075 23 C 6.765588 10.226710 11.217388 6.773259 8.003441 24 C 6.297203 9.318026 9.912794 5.616407 7.143535 25 C 4.981807 7.997858 8.974270 4.478142 6.119582 26 C 5.266008 2.375624 3.626511 2.358306 3.022817 27 C 6.424585 3.625135 2.348262 2.648241 3.667491 28 C 7.594474 4.079165 1.343870 4.033971 4.687409 29 C 7.840895 3.617635 2.352110 4.947475 5.162534 30 C 6.927192 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989829 6.935881 6.850146 4.793046 3.124563 33 H 6.787547 3.435582 5.061928 4.297467 2.136527 34 H 4.110213 4.783091 5.739213 0.977188 3.230078 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424574 8.741809 11.366357 6.581571 7.293169 38 H 6.771749 10.820521 12.683022 7.988669 8.802927 39 H 7.122529 9.758346 9.752018 5.804467 7.472324 40 H 4.925497 7.378265 7.964833 3.630084 5.623290 41 H 6.562144 4.514155 2.590321 2.248488 3.778746 42 H 8.874428 4.505248 2.596165 5.991644 6.132070 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155983 2.315407 6.150325 3.361141 2.073025 45 H 3.492621 3.842524 6.773211 2.725881 2.042648 46 H 4.210573 4.652652 5.473503 2.625123 5.183274 47 H 3.465310 4.391188 6.574234 3.943023 5.961786 48 H 4.611168 3.470750 4.882391 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180689 11.266020 7.633308 0.000000 10 C 1.321701 1.358179 5.732467 9.951109 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052646 3.471741 13 C 3.301276 4.418386 2.972955 10.017338 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742091 6.940698 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894602 5.979298 17 C 6.019017 8.034518 2.306626 7.760895 7.335303 18 C 5.233573 7.363963 1.378587 6.863107 6.539279 19 C 8.245631 10.389575 6.487468 1.163013 9.101165 20 C 5.623016 7.863535 2.462835 5.393642 6.844618 21 C 6.532176 8.787257 3.732536 4.832382 7.708857 22 C 7.258687 9.510335 4.877771 3.510083 8.326669 23 C 7.189272 9.399164 5.090238 2.592328 8.164241 24 C 6.370189 8.537843 4.251959 3.511639 7.347976 25 C 5.536034 7.732316 2.870939 4.834363 6.648177 26 C 4.037241 4.386131 4.430074 11.353617 4.670792 27 C 4.414868 4.498186 5.186820 11.521175 4.799489 28 C 5.503839 5.081557 6.536378 12.835304 5.652947 29 C 6.196267 5.542017 7.211426 13.926231 6.328001 30 C 5.934061 5.447001 6.692510 13.798058 6.230408 31 C 4.923361 4.889158 5.367316 12.578114 5.451618 32 H 2.100731 2.150797 6.350333 9.650696 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241761 5.025688 1.920199 8.168917 4.381449 35 H 5.086013 6.137245 3.322344 10.949204 6.145971 36 H 6.887765 8.923054 3.350449 7.716743 8.187725 37 H 6.896456 9.106698 4.073176 5.635865 8.097463 38 H 8.087390 10.319528 5.836199 3.491699 9.123136 39 H 6.634137 8.687620 4.891995 3.494971 7.491832 40 H 5.129409 7.219130 2.524415 5.648661 6.219023 41 H 4.202744 4.560330 4.929565 10.713065 4.599585 42 H 7.145085 6.270092 8.284602 14.927879 7.155419 43 H 6.730290 6.118309 7.453594 14.711010 6.999406 44 H 3.259959 3.959142 4.090241 10.984720 4.117629 45 H 2.517243 4.185974 2.765743 9.229129 3.746820 46 H 5.642987 6.971464 2.991175 9.638869 6.673583 47 H 6.639223 7.929344 3.469876 10.543117 7.748053 48 H 6.090160 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897261 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789179 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974890 8.933164 8.921607 9.263519 20 C 7.389530 5.369205 5.285662 4.934194 5.478728 21 C 8.377022 6.411800 6.530855 6.146936 6.769666 22 C 9.257459 7.492589 7.598024 7.345311 7.885374 23 C 9.261821 7.685191 7.633258 7.544547 7.934296 24 C 8.377637 6.841160 6.601974 6.599745 6.872355 25 C 7.400294 5.642015 5.346233 5.237603 5.562116 26 C 3.316571 2.517995 1.524988 2.537874 2.998598 27 C 3.738432 3.586334 2.534190 3.623005 3.665293 28 C 4.405997 4.728158 3.809514 4.770665 4.657435 29 C 4.714838 5.088307 4.354032 5.125970 5.096028 30 C 4.381424 4.399277 3.851601 4.424444 4.636973 31 C 3.686111 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591905 4.875293 5.920110 34 H 4.387229 2.659585 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747289 5.878157 4.951790 5.672474 37 H 8.617654 6.563634 6.822144 6.313199 7.047747 38 H 10.093539 8.353468 8.559676 8.276407 8.864261 39 H 8.628702 7.298817 6.943597 7.075687 7.214166 40 H 6.852844 5.155142 4.629948 4.613455 4.790140 41 H 4.023702 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136480 5.437900 6.176761 6.059786 43 H 5.028737 5.080242 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730560 4.176701 46 H 6.078982 4.224997 2.786266 2.169696 1.092385 47 H 6.849027 4.712088 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579246 8.992233 8.555867 12.917001 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533178 6.860409 6.616167 11.497045 7.771500 32 H 6.762826 7.931675 7.047689 8.894262 7.142152 33 H 5.733410 7.629101 7.224372 11.296855 8.087426 34 H 2.433858 4.184538 3.169449 7.105948 3.781330 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829288 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877078 44 H 3.385057 5.144556 5.013262 9.890832 6.134796 45 H 2.553283 3.924041 3.538624 8.137537 4.485986 46 H 2.767200 4.798654 4.189574 8.574603 5.085541 47 H 2.690895 4.482732 4.394987 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081593 9.037360 7.929042 6.717927 27 C 8.704108 9.612662 9.368725 8.147029 7.061730 28 C 10.087417 10.996182 10.727834 9.484158 8.423186 29 C 10.850224 11.858669 11.716589 10.527376 9.385021 30 C 10.333478 11.441866 11.462632 10.367939 9.136656 31 C 8.979484 10.111659 10.193813 9.151518 7.888634 32 H 7.913711 8.364057 8.099026 7.338913 6.830162 33 H 9.102853 10.067563 10.128240 9.226221 8.169217 34 H 5.111061 6.005539 5.852684 4.735874 3.543513 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674144 7.400722 6.416717 42 H 11.927474 12.924902 12.753910 11.544073 10.423586 43 H 11.064536 12.225128 12.328826 11.279851 10.015885 44 H 7.099215 8.258169 8.572054 7.795139 6.558500 45 H 5.426082 6.528188 6.829013 6.110364 4.919290 46 H 6.442526 7.429537 7.308338 6.150649 4.920402 47 H 6.778752 7.934592 8.089218 7.123592 5.811786 48 H 7.832752 8.935564 8.935738 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641959 5.633937 6.461265 7.226118 7.233137 33 H 3.159592 3.675753 4.089478 4.089987 3.621220 34 H 3.196342 3.611275 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342165 9.147956 10.518372 11.167553 10.526369 38 H 10.059761 10.636393 12.022187 12.855321 12.392421 39 H 8.152426 8.185675 9.468508 10.604092 10.586483 40 H 5.899052 6.126394 7.465036 8.475727 8.319297 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987093 4.052831 45 H 3.462661 4.491469 5.717442 6.140856 5.435489 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008191 4.727356 5.639132 5.959725 5.405591 48 H 2.666693 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490848 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012595 4.964674 0.000000 35 H 2.833296 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734149 8.552655 5.226872 5.206688 37 H 9.148961 8.367978 9.279001 5.639140 6.817552 38 H 11.046138 9.117408 10.907609 7.028882 8.943159 39 H 9.447343 7.395318 9.501483 5.023924 8.084842 40 H 7.130757 6.469656 7.582293 2.759471 5.630031 41 H 3.369485 5.291241 4.230570 3.170955 4.522796 42 H 3.390732 8.010108 4.857171 6.933382 6.064861 43 H 2.136295 8.022615 4.128646 6.557717 4.576865 44 H 2.807662 5.154801 2.684970 3.642343 2.563054 45 H 4.106990 4.595874 3.790684 2.555954 3.020461 46 H 4.248094 7.417251 6.255356 2.653776 3.062839 47 H 4.428317 8.595657 6.840221 3.884643 2.513980 48 H 3.065000 7.890086 5.743629 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809929 10.094660 7.337699 5.436660 42 H 11.095403 12.250682 13.926885 11.579344 9.494014 43 H 9.730043 11.174293 13.144497 11.550569 9.240103 44 H 6.035815 7.110369 9.065740 8.310232 6.116003 45 H 4.829706 5.526696 7.346523 6.682427 4.607643 46 H 5.809679 6.878677 8.454967 6.376963 4.040916 47 H 5.372876 6.965436 8.864086 7.541851 5.154612 48 H 6.703388 8.112804 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987251 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494980 6.393856 6.057148 4.767434 4.407278 47 H 4.896818 6.873352 5.984932 4.911367 4.822663 48 H 3.556674 5.131639 4.543204 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496492697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000029 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2254 200. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 0.000000073 -0.000000131 2 9 0.000000265 0.000000674 0.000000404 3 9 0.000000145 0.000000785 0.000000150 4 8 0.000000028 0.000000080 0.000000084 5 7 0.000000244 -0.000000061 0.000000574 6 7 0.000000153 -0.000000193 0.000000404 7 7 0.000000579 -0.000000109 0.000000816 8 7 -0.000000066 -0.000000128 -0.000000221 9 7 -0.000000423 -0.000001482 -0.000000734 10 6 0.000000253 -0.000000169 0.000000578 11 6 0.000000298 0.000000086 0.000000612 12 6 0.000000122 0.000000135 0.000000339 13 6 0.000000011 0.000000215 0.000000054 14 6 -0.000000030 0.000000371 -0.000000064 15 6 -0.000000099 0.000000527 -0.000000275 16 6 -0.000000093 0.000000120 -0.000000096 17 6 -0.000000161 -0.000000255 -0.000000195 18 6 -0.000000146 -0.000000268 -0.000000350 19 6 -0.000000352 -0.000001271 -0.000000642 20 6 -0.000000206 -0.000000571 -0.000000378 21 6 -0.000000241 -0.000000787 -0.000000333 22 6 -0.000000387 -0.000000987 -0.000000442 23 6 -0.000000286 -0.000001055 -0.000000583 24 6 -0.000000239 -0.000000818 -0.000000574 25 6 -0.000000275 -0.000000534 -0.000000503 26 6 0.000000073 0.000000531 0.000000176 27 6 0.000000050 0.000000571 0.000000175 28 6 0.000000144 0.000000773 0.000000241 29 6 0.000000201 0.000000961 0.000000347 30 6 0.000000229 0.000000937 0.000000425 31 6 0.000000239 0.000000662 0.000000400 32 1 0.000000266 -0.000000449 0.000000618 33 1 0.000000345 0.000000323 0.000000695 34 1 -0.000000028 -0.000000002 -0.000000152 35 1 0.000000050 0.000000443 0.000000067 36 1 -0.000000177 -0.000000339 -0.000000294 37 1 -0.000000182 -0.000000804 -0.000000324 38 1 -0.000000300 -0.000001198 -0.000000492 39 1 -0.000000333 -0.000000810 -0.000000630 40 1 -0.000000228 -0.000000395 -0.000000437 41 1 0.000000038 0.000000395 0.000000029 42 1 0.000000246 0.000001149 0.000000394 43 1 0.000000299 0.000001086 0.000000503 44 1 0.000000236 0.000000238 0.000000473 45 1 0.000000160 -0.000000099 0.000000242 46 1 -0.000000176 0.000000392 -0.000000369 47 1 -0.000000162 0.000000564 -0.000000376 48 1 -0.000000077 0.000000692 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001482 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000033 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 DE= 6.32D-11 DEPred=-1.62D-11 R=-3.91D+00 Trust test=-3.91D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00217 0.00248 0.00316 0.00391 0.00531 Eigenvalues --- 0.00804 0.00943 0.01309 0.01471 0.01633 Eigenvalues --- 0.01795 0.01908 0.02045 0.02067 0.02078 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02249 0.02256 0.02273 0.02293 0.02426 Eigenvalues --- 0.02449 0.02490 0.03104 0.04595 0.04701 Eigenvalues --- 0.04904 0.05157 0.05479 0.05550 0.05588 Eigenvalues --- 0.05910 0.06006 0.06205 0.06648 0.07273 Eigenvalues --- 0.07332 0.08454 0.08655 0.09820 0.12549 Eigenvalues --- 0.15078 0.15435 0.15752 0.15932 0.15944 Eigenvalues --- 0.15994 0.16002 0.16004 0.16012 0.16017 Eigenvalues --- 0.16020 0.16126 0.16195 0.16858 0.18514 Eigenvalues --- 0.19203 0.19288 0.20726 0.21747 0.22038 Eigenvalues --- 0.22244 0.22667 0.22978 0.23366 0.23702 Eigenvalues --- 0.23986 0.24526 0.24684 0.24785 0.24979 Eigenvalues --- 0.25032 0.25165 0.25817 0.26055 0.27018 Eigenvalues --- 0.27109 0.28355 0.29351 0.29576 0.31009 Eigenvalues --- 0.32410 0.33546 0.34450 0.34471 0.34531 Eigenvalues --- 0.34650 0.34691 0.34814 0.34839 0.35344 Eigenvalues --- 0.35414 0.35444 0.35457 0.35498 0.35516 Eigenvalues --- 0.35711 0.35947 0.35996 0.36430 0.36631 Eigenvalues --- 0.39308 0.40454 0.40986 0.41875 0.42321 Eigenvalues --- 0.43189 0.43984 0.45354 0.45602 0.46472 Eigenvalues --- 0.46746 0.46847 0.46892 0.47498 0.47566 Eigenvalues --- 0.47944 0.48267 0.49324 0.51233 0.52193 Eigenvalues --- 0.52413 0.53868 0.54360 0.56330 0.59247 Eigenvalues --- 0.63678 0.67822 1.26092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.91266653D-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= 2.16658287D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26631 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00002 -0.00002 -1.56634 D15 2.57045 -0.00000 0.00000 -0.00002 -0.00002 2.57042 D16 0.53115 -0.00000 0.00000 -0.00002 -0.00002 0.53112 D17 1.54007 -0.00000 0.00000 -0.00002 -0.00002 1.54004 D18 -0.60636 -0.00000 0.00000 -0.00003 -0.00003 -0.60638 D19 -2.64566 -0.00000 0.00000 -0.00003 -0.00003 -2.64568 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 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0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.360377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695199 2 9 0 -2.003129 10.812773 2.790484 3 9 0 2.382333 9.359612 -0.049472 4 8 0 1.084527 8.430859 4.470819 5 7 0 1.112614 11.208237 5.094551 6 7 0 2.114115 10.936108 5.958494 7 7 0 2.699045 12.629212 4.575607 8 7 0 -0.487527 7.380563 6.491538 9 7 0 3.764024 4.202897 11.977352 10 6 0 3.038408 11.812933 5.606708 11 6 0 1.479368 12.215156 4.279693 12 6 0 -0.110890 10.438692 5.110345 13 6 0 -0.054233 9.196523 4.177880 14 6 0 -1.351268 8.341297 4.376554 15 6 0 -1.364431 7.115305 3.453925 16 6 0 -1.472843 7.893724 5.807508 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980637 4.685575 11.266067 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109517 6.367891 10.064135 22 6 0 0.820630 5.792446 10.914126 23 6 0 2.016765 5.277909 10.392550 24 6 0 2.266463 5.349266 9.015130 25 6 0 1.326688 5.924090 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183168 9.291829 1.968384 28 6 0 1.294974 9.718858 0.653792 29 6 0 0.327562 10.500702 0.041343 30 6 0 -0.791200 10.863458 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989768 11.868480 6.118736 33 1 0 0.834759 12.611502 3.507607 34 1 0 0.911037 7.992848 5.326940 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733153 7.070302 8.958604 37 1 0 -1.019392 6.782792 10.485357 38 1 0 0.631884 5.746154 11.981244 39 1 0 3.191855 4.952025 8.611901 40 1 0 1.515554 5.972979 7.107180 41 1 0 1.958833 8.682244 2.414586 42 1 0 0.449146 10.815762 -0.988881 43 1 0 -1.580379 11.473008 0.358542 44 1 0 -0.939875 11.090012 4.828552 45 1 0 -0.258185 10.114531 6.141987 46 1 0 -0.481613 6.497546 3.633678 47 1 0 -2.257025 6.511272 3.636149 48 1 0 -1.367284 7.422574 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895249 5.611647 2.846692 0.000000 6 N 5.923751 5.196460 6.217149 3.090227 1.350354 7 N 7.629522 5.347574 5.672913 4.499313 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350107 12.702324 13.158467 9.022383 10.172399 10 C 7.206464 5.860761 6.200128 4.067716 2.082461 11 C 6.598680 4.038837 5.264138 3.809637 1.346250 12 C 4.088243 3.016994 5.831319 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716194 3.810428 5.599012 2.960093 5.057618 16 C 1.738015 4.231369 7.163479 2.935199 4.263671 17 C 1.715054 6.341180 9.529456 4.983077 5.920579 18 C 2.543572 6.356377 8.781547 4.079587 5.339299 19 C 8.190033 11.585162 12.257488 7.987351 9.171817 20 C 3.983391 7.641378 9.480794 4.757584 6.050834 21 C 4.700281 8.732052 10.837194 6.080030 7.044098 22 C 6.074745 9.958456 11.634606 6.967572 7.955092 23 C 6.765589 10.226713 11.217386 6.773260 8.003441 24 C 6.297204 9.318022 9.912785 5.616400 7.143517 25 C 4.981809 7.997852 8.974260 4.478133 6.119562 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033972 4.687414 29 C 7.840894 3.617635 2.352110 4.947475 5.162541 30 C 6.927192 2.343956 3.609552 4.798194 4.724127 31 C 5.606861 1.355061 4.068234 3.686640 3.691419 32 H 7.989816 6.935891 6.850187 4.793047 3.124563 33 H 6.787565 3.435593 5.061876 4.297434 2.136527 34 H 4.110212 4.783089 5.739213 0.977187 3.230072 35 H 2.843673 2.290844 6.229622 3.356775 4.117445 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741828 11.366370 6.581585 7.293202 38 H 6.771749 10.820536 12.683032 7.988680 8.802953 39 H 7.122531 9.758336 9.752001 5.804453 7.472294 40 H 4.925499 7.378252 7.964814 3.630063 5.623252 41 H 6.562142 4.514155 2.590321 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132077 43 H 7.368067 2.555185 4.509547 5.767774 5.454548 44 H 4.155995 2.315403 6.150323 3.361141 2.073027 45 H 3.492621 3.842518 6.773213 2.725882 2.042646 46 H 4.210569 4.652652 5.473500 2.625128 5.183273 47 H 3.465305 4.391187 6.574229 3.943026 5.961785 48 H 4.611166 3.470750 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432212 0.000000 9 N 9.180685 11.266002 7.633309 0.000000 10 C 1.321701 1.358178 5.732455 9.951094 0.000000 11 C 2.203915 1.321597 5.668706 11.343275 2.086470 12 C 2.432576 3.602784 3.376642 10.052656 3.471741 13 C 3.301284 4.418380 2.972956 10.017342 4.295530 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742098 6.940690 3.172762 10.364940 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979289 17 C 6.019005 8.034518 2.306626 7.760896 7.335293 18 C 5.233563 7.363957 1.378587 6.863107 6.539267 19 C 8.245626 10.389558 6.487469 1.163013 9.101149 20 C 5.623008 7.863525 2.462836 5.393643 6.844605 21 C 6.532185 8.787270 3.732539 4.832383 7.708863 22 C 7.258694 9.510344 4.877773 3.510083 8.326673 23 C 7.189266 9.399149 5.090238 2.592328 8.164225 24 C 6.370167 8.537804 4.251958 3.511639 7.347940 25 C 5.536009 7.732278 2.870936 4.834363 6.648141 26 C 4.037259 4.386130 4.430074 11.353619 4.670805 27 C 4.414895 4.498180 5.186818 11.521175 4.799508 28 C 5.503868 5.081556 6.536377 12.835305 5.652972 29 C 6.196292 5.542025 7.211426 13.926232 6.328027 30 C 5.934079 5.447013 6.692510 13.798060 6.230429 31 C 4.923375 4.889166 5.367316 12.578117 5.451633 32 H 2.100731 2.150797 6.350319 9.650674 1.081825 33 H 3.232730 2.148604 6.165631 12.289093 3.146427 34 H 3.241765 5.025669 1.920199 8.168919 4.381441 35 H 5.086012 6.137249 3.322344 10.949206 6.145972 36 H 6.887751 8.923055 3.350449 7.716745 8.187714 37 H 6.896476 9.106731 4.073181 5.635865 8.097486 38 H 8.087407 10.319550 5.836202 3.491699 9.123151 39 H 6.634104 8.687562 4.891993 3.494972 7.491781 40 H 5.129367 7.219069 2.524410 5.648661 6.218968 41 H 4.202773 4.560316 4.929563 10.713065 4.599602 42 H 7.145112 6.270101 8.284602 14.927880 7.155447 43 H 6.730305 6.118326 7.453595 14.711013 6.999427 44 H 3.259955 3.959148 4.090251 10.984732 4.117629 45 H 2.517234 4.185974 2.765748 9.229142 3.746814 46 H 5.642996 6.971452 2.991174 9.638866 6.673584 47 H 6.639226 7.929338 3.469875 10.543116 7.748052 48 H 6.090170 6.953725 4.180072 11.327870 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387395 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897250 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789186 4.818858 3.915598 4.673360 18 C 6.673988 4.387663 4.272270 3.671221 4.347378 19 C 10.380646 8.974899 8.933167 8.921608 9.263518 20 C 7.389528 5.369214 5.285665 4.934194 5.478726 21 C 8.377042 6.411823 6.530866 6.146939 6.769662 22 C 9.257474 7.492610 7.598034 7.345314 7.885369 23 C 9.261815 7.685200 7.633262 7.544548 7.934294 24 C 8.377608 6.841156 6.601969 6.599743 6.872357 25 C 7.400265 5.642009 5.346226 5.237601 5.562118 26 C 3.316560 2.517995 1.524987 2.537873 2.998596 27 C 3.738412 3.586335 2.534190 3.623003 3.665289 28 C 4.405980 4.728158 3.809514 4.770663 4.657431 29 C 4.714830 5.088307 4.354032 5.125968 5.096025 30 C 4.381424 4.399276 3.851600 4.424443 4.636971 31 C 3.686112 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591887 4.875287 5.920093 34 H 4.387210 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738530 2.169111 1.093521 2.154688 36 H 8.130625 5.747297 5.878158 4.951790 5.672470 37 H 8.617694 6.563669 6.822162 6.313205 7.047742 38 H 10.093568 8.353496 8.559690 8.276411 8.864256 39 H 8.628656 7.298804 6.943586 7.075684 7.214170 40 H 6.852792 5.155121 4.629931 4.613450 4.790146 41 H 4.023677 3.825700 2.725092 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176759 6.059783 43 H 5.028743 5.080240 4.700942 5.099463 5.349543 44 H 2.723955 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091359 2.177626 2.730557 4.176699 46 H 6.078967 4.224999 2.786267 2.169697 1.092385 47 H 6.849019 4.712088 3.515158 2.172001 1.093063 48 H 5.880950 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297917 6.766873 27 C 4.873189 7.238630 6.555016 10.530687 7.372203 28 C 6.128028 8.531622 7.907973 11.865740 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771502 32 H 6.762815 7.931658 7.047672 8.894239 7.142133 33 H 5.733411 7.629117 7.224377 11.296849 8.087428 34 H 2.433856 4.184537 3.169449 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742229 2.729809 4.583455 2.163039 38 H 6.867092 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034317 2.687010 4.593497 2.152080 41 H 4.889795 7.134984 6.275430 9.765560 6.905903 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783565 8.671076 13.632542 9.877080 44 H 3.385065 5.144571 5.013275 9.890845 6.134809 45 H 2.553283 3.924048 3.538633 8.137550 4.485997 46 H 2.767199 4.798650 4.189570 8.574600 5.085537 47 H 2.690895 4.482727 4.394984 9.433023 5.580773 48 H 3.436289 5.707283 5.403940 10.242490 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081602 9.037362 7.929036 6.717920 27 C 8.704116 9.612669 9.368725 8.147021 7.061721 28 C 10.087425 10.996189 10.727834 9.484150 8.423177 29 C 10.850232 11.858676 11.716589 10.527368 9.385013 30 C 10.333488 11.441875 11.462634 10.367933 9.136649 31 C 8.979494 10.111669 10.193815 9.151513 7.888628 32 H 7.913709 8.364053 8.099004 7.338871 6.830120 33 H 9.102878 10.067583 10.128236 9.226193 8.169190 34 H 5.111070 6.005546 5.852686 4.735868 3.543505 35 H 6.804323 8.074476 8.403945 7.546633 6.171402 36 H 2.932412 4.252805 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255296 9.049233 8.674143 7.400713 6.416707 42 H 11.927482 12.924909 12.753910 11.544066 10.423578 43 H 11.064547 12.225137 12.328829 11.279846 10.015879 44 H 7.099243 8.258195 8.572067 7.795139 6.558498 45 H 5.426109 6.528213 6.829026 6.110364 4.919286 46 H 6.442519 7.429531 7.308335 6.150650 4.920404 47 H 6.778743 7.934584 8.089216 7.123597 5.811792 48 H 7.832748 8.935560 8.935736 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641978 5.633965 6.461300 7.226152 7.233163 33 H 3.159564 3.675707 4.089432 4.089953 3.621203 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000778 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342182 9.147971 10.518387 11.167568 10.526387 38 H 10.059775 10.636404 12.022198 12.855333 12.392435 39 H 8.152413 8.185661 9.468493 10.604078 10.586470 40 H 5.899035 6.126375 7.465018 8.475710 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987089 4.052826 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324068 3.654137 4.734219 5.439200 5.222371 47 H 4.008189 4.727353 5.639128 5.959721 5.405588 48 H 2.666690 3.192149 3.927894 4.235057 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119212 4.162229 0.000000 34 H 4.435809 5.012589 4.964650 0.000000 35 H 2.833297 7.123865 4.786845 3.481434 0.000000 36 H 7.858160 8.734130 8.552675 5.226872 5.206687 37 H 9.148979 8.367992 9.279048 5.639154 6.817560 38 H 11.046152 9.117416 10.907643 7.028892 8.943164 39 H 9.447332 7.395261 9.501437 5.023913 8.084838 40 H 7.130741 6.469597 7.582242 2.759451 5.630026 41 H 3.369485 5.291269 4.230521 3.170954 4.522796 42 H 3.390732 8.010146 4.857137 6.933382 6.064862 43 H 2.136296 8.022641 4.128640 6.557717 4.576866 44 H 2.807658 5.154800 2.684986 3.642346 2.563059 45 H 4.106986 4.595866 3.790692 2.555958 3.020455 46 H 4.248094 7.417256 6.255332 2.653778 3.062839 47 H 4.428316 8.595658 6.840208 3.884643 2.513979 48 H 3.064998 7.890096 5.743607 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305412 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809943 10.094671 7.337683 5.436640 42 H 11.095402 12.250698 13.926898 11.579330 9.493997 43 H 9.730045 11.174311 13.144511 11.550557 9.240089 44 H 6.035830 7.110409 9.065773 8.310222 6.115987 45 H 4.829713 5.526734 7.346555 6.682419 4.607624 46 H 5.809675 6.878669 8.454959 6.376967 4.040924 47 H 5.372870 6.965422 8.864074 7.541860 5.154626 48 H 6.703384 8.112800 9.924998 8.087715 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987246 4.531878 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896815 6.873347 5.984930 4.911371 4.822661 48 H 3.556671 5.131634 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497726644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000022 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3182. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3182. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000000061 -0.000000032 2 9 0.000000204 0.000000695 0.000000364 3 9 0.000000087 0.000000822 0.000000166 4 8 -0.000000013 0.000000122 -0.000000211 5 7 0.000000264 0.000000074 0.000000463 6 7 0.000000245 -0.000000284 0.000000564 7 7 0.000000130 0.000000052 0.000000678 8 7 -0.000000147 -0.000000064 -0.000000250 9 7 -0.000000461 -0.000001446 -0.000000772 10 6 0.000000300 -0.000000451 0.000000558 11 6 0.000000355 0.000000112 0.000000678 12 6 0.000000307 0.000000090 0.000000301 13 6 0.000000151 0.000000335 0.000000188 14 6 0.000000041 0.000000208 -0.000000025 15 6 -0.000000162 0.000000524 -0.000000231 16 6 -0.000000087 0.000000042 -0.000000146 17 6 -0.000000108 -0.000000186 -0.000000356 18 6 -0.000000143 -0.000000387 -0.000000090 19 6 -0.000000361 -0.000001289 -0.000000662 20 6 -0.000000206 -0.000000511 -0.000000442 21 6 -0.000000217 -0.000000790 -0.000000451 22 6 -0.000000204 -0.000001025 -0.000000533 23 6 -0.000000365 -0.000001009 -0.000000537 24 6 -0.000000409 -0.000000774 -0.000000575 25 6 -0.000000222 -0.000000589 -0.000000404 26 6 0.000000200 0.000000499 0.000000184 27 6 0.000000141 0.000000503 0.000000139 28 6 0.000000118 0.000000775 0.000000168 29 6 0.000000265 0.000000979 0.000000352 30 6 0.000000223 0.000000929 0.000000459 31 6 0.000000094 0.000000761 0.000000203 32 1 0.000000333 -0.000000431 0.000000645 33 1 0.000000421 0.000000299 0.000000787 34 1 -0.000000092 -0.000000071 0.000000078 35 1 0.000000079 0.000000511 0.000000061 36 1 -0.000000157 -0.000000373 -0.000000252 37 1 -0.000000201 -0.000000760 -0.000000302 38 1 -0.000000293 -0.000001183 -0.000000488 39 1 -0.000000340 -0.000000825 -0.000000606 40 1 -0.000000234 -0.000000421 -0.000000447 41 1 0.000000010 0.000000414 0.000000065 42 1 0.000000258 0.000001133 0.000000420 43 1 0.000000297 0.000001078 0.000000514 44 1 0.000000231 0.000000209 0.000000441 45 1 0.000000101 -0.000000014 0.000000315 46 1 -0.000000144 0.000000419 -0.000000363 47 1 -0.000000157 0.000000542 -0.000000392 48 1 -0.000000073 0.000000697 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000040 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= -1.82D-11 DEPred=-9.36D-12 R= 1.94D+00 Trust test= 1.94D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00218 0.00260 0.00306 0.00392 0.00493 Eigenvalues --- 0.00810 0.00944 0.01313 0.01465 0.01633 Eigenvalues --- 0.01795 0.01909 0.02045 0.02067 0.02077 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02187 Eigenvalues --- 0.02195 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02249 0.02257 0.02273 0.02296 0.02424 Eigenvalues --- 0.02450 0.02490 0.03105 0.04592 0.04705 Eigenvalues --- 0.04887 0.05153 0.05484 0.05557 0.05586 Eigenvalues --- 0.05849 0.06022 0.06200 0.06646 0.07264 Eigenvalues --- 0.07402 0.08449 0.08665 0.09820 0.12531 Eigenvalues --- 0.15058 0.15416 0.15797 0.15934 0.15944 Eigenvalues --- 0.15994 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16019 0.16126 0.16194 0.16849 0.18594 Eigenvalues --- 0.19196 0.19272 0.20708 0.21735 0.22042 Eigenvalues --- 0.22288 0.22678 0.22980 0.23369 0.23693 Eigenvalues --- 0.23981 0.24538 0.24667 0.24786 0.24977 Eigenvalues --- 0.25034 0.25166 0.25814 0.26058 0.27002 Eigenvalues --- 0.27109 0.28421 0.29356 0.29565 0.30989 Eigenvalues --- 0.32432 0.33565 0.34447 0.34469 0.34531 Eigenvalues --- 0.34660 0.34688 0.34812 0.34825 0.35344 Eigenvalues --- 0.35414 0.35445 0.35457 0.35498 0.35515 Eigenvalues --- 0.35711 0.35945 0.35999 0.36427 0.36714 Eigenvalues --- 0.39301 0.40492 0.40951 0.41865 0.42318 Eigenvalues --- 0.43191 0.44074 0.45348 0.45589 0.46463 Eigenvalues --- 0.46763 0.46863 0.47009 0.47449 0.47558 Eigenvalues --- 0.47939 0.48249 0.49235 0.51254 0.52158 Eigenvalues --- 0.52466 0.53911 0.54318 0.56334 0.59224 Eigenvalues --- 0.63616 0.67852 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.14608391D-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= 2.18267481D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.017898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812770 2.790485 3 9 0 2.382341 9.359621 -0.049468 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208235 5.094551 6 7 0 2.114128 10.936097 5.958473 7 7 0 2.699023 12.629234 4.575610 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202899 11.977355 10 6 0 3.038409 11.812935 5.606688 11 6 0 1.479344 12.215174 4.279708 12 6 0 -0.110888 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364428 7.115301 3.453921 16 6 0 -1.472844 7.893717 5.807505 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109509 6.367913 10.064138 22 6 0 0.820638 5.792469 10.914129 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266451 5.349243 9.015128 25 6 0 1.326677 5.924066 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291831 1.968386 28 6 0 1.294981 9.718864 0.653795 29 6 0 0.327568 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436256 2.098350 32 1 0 3.989777 11.868480 6.118702 33 1 0 0.834719 12.611531 3.507641 34 1 0 0.911038 7.992840 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733152 7.070301 8.958603 37 1 0 -1.019374 6.782833 10.485360 38 1 0 0.631900 5.746196 11.981250 39 1 0 3.191835 4.951984 8.611899 40 1 0 1.515535 5.972937 7.107175 41 1 0 1.958838 8.682246 2.414588 42 1 0 0.449154 10.815772 -0.988876 43 1 0 -1.580374 11.473012 0.358546 44 1 0 -0.939876 11.090000 4.828560 45 1 0 -0.258179 10.114520 6.141991 46 1 0 -0.481609 6.497543 3.633674 47 1 0 -2.257021 6.511267 3.636144 48 1 0 -1.367280 7.422572 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846699 0.000000 6 N 5.923762 5.196455 6.217119 3.090219 1.350354 7 N 7.629519 5.347562 5.672918 4.499333 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206471 5.860752 6.200103 4.067721 2.082461 11 C 6.598671 4.038827 5.264157 3.809659 1.346250 12 C 4.088239 3.016998 5.831319 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008111 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341177 9.529458 4.983077 5.920577 18 C 2.543572 6.356374 8.781548 4.079587 5.339299 19 C 8.190032 11.585159 12.257489 7.987350 9.171817 20 C 3.983391 7.641376 9.480796 4.757584 6.050833 21 C 4.700281 8.732042 10.837188 6.080022 7.044081 22 C 6.074745 9.958447 11.634602 6.967565 7.955077 23 C 6.765588 10.226710 11.217388 6.773259 8.003441 24 C 6.297203 9.318026 9.912793 5.616406 7.143533 25 C 4.981808 7.997857 8.974269 4.478141 6.119580 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667491 28 C 7.594474 4.079165 1.343870 4.033971 4.687409 29 C 7.840895 3.617635 2.352110 4.947475 5.162535 30 C 6.927192 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989828 6.935881 6.850149 4.793046 3.124562 33 H 6.787548 3.435583 5.061925 4.297465 2.136527 34 H 4.110213 4.783090 5.739213 0.977188 3.230077 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424573 8.741811 11.366358 6.581572 7.293172 38 H 6.771749 10.820522 12.683023 7.988670 8.802930 39 H 7.122529 9.758345 9.752016 5.804465 7.472321 40 H 4.925497 7.378264 7.964831 3.630082 5.623287 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155983 2.315407 6.150325 3.361141 2.073025 45 H 3.492621 3.842524 6.773211 2.725881 2.042647 46 H 4.210572 4.652652 5.473503 2.625123 5.183274 47 H 3.465310 4.391188 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180689 11.266019 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951109 0.000000 11 C 2.203915 1.321597 5.668712 11.343283 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301276 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894602 5.979297 17 C 6.019016 8.034518 2.306626 7.760895 7.335303 18 C 5.233573 7.363963 1.378587 6.863107 6.539279 19 C 8.245631 10.389574 6.487468 1.163013 9.101164 20 C 5.623016 7.863534 2.462835 5.393642 6.844618 21 C 6.532178 8.787259 3.732536 4.832382 7.708859 22 C 7.258688 9.510337 4.877771 3.510083 8.326671 23 C 7.189272 9.399163 5.090238 2.592328 8.164240 24 C 6.370187 8.537840 4.251959 3.511639 7.347973 25 C 5.536032 7.732313 2.870938 4.834363 6.648174 26 C 4.037242 4.386131 4.430074 11.353617 4.670793 27 C 4.414870 4.498186 5.186819 11.521175 4.799491 28 C 5.503841 5.081557 6.536378 12.835304 5.652949 29 C 6.196268 5.542018 7.211426 13.926231 6.328003 30 C 5.934062 5.447002 6.692510 13.798058 6.230409 31 C 4.923362 4.889158 5.367316 12.578115 5.451619 32 H 2.100731 2.150797 6.350332 9.650695 1.081825 33 H 3.232730 2.148603 6.165635 12.289099 3.146427 34 H 3.241762 5.025687 1.920199 8.168917 4.381448 35 H 5.086013 6.137245 3.322344 10.949204 6.145971 36 H 6.887764 8.923054 3.350449 7.716743 8.187724 37 H 6.896459 9.106702 4.073176 5.635865 8.097467 38 H 8.087393 10.319531 5.836199 3.491699 9.123138 39 H 6.634134 8.687615 4.891995 3.494971 7.491828 40 H 5.129404 7.219124 2.524414 5.648661 6.219018 41 H 4.202747 4.560329 4.929565 10.713065 4.599586 42 H 7.145087 6.270092 8.284602 14.927879 7.155420 43 H 6.730291 6.118310 7.453594 14.711011 6.999408 44 H 3.259959 3.959142 4.090242 10.984720 4.117629 45 H 2.517242 4.185974 2.765744 9.229129 3.746819 46 H 5.642987 6.971463 2.991175 9.638869 6.673583 47 H 6.639223 7.929344 3.469875 10.543117 7.748052 48 H 6.090161 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789180 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377024 6.411802 6.530856 6.146936 6.769666 22 C 9.257461 7.492591 7.598025 7.345311 7.885373 23 C 9.261821 7.685191 7.633259 7.544547 7.934296 24 C 8.377634 6.841159 6.601973 6.599745 6.872355 25 C 7.400291 5.642014 5.346232 5.237603 5.562116 26 C 3.316570 2.517995 1.524988 2.537874 2.998598 27 C 3.738430 3.586334 2.534190 3.623005 3.665292 28 C 4.405996 4.728158 3.809514 4.770665 4.657435 29 C 4.714837 5.088307 4.354032 5.125970 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636973 31 C 3.686111 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591904 4.875293 5.920109 34 H 4.387227 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747290 5.878157 4.951790 5.672474 37 H 8.617659 6.563638 6.822146 6.313200 7.047747 38 H 10.093542 8.353470 8.559677 8.276407 8.864261 39 H 8.628698 7.298816 6.943596 7.075687 7.214167 40 H 6.852839 5.155140 4.629946 4.613454 4.790141 41 H 4.023701 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136480 5.437900 6.176761 6.059786 43 H 5.028737 5.080242 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730560 4.176701 46 H 6.078981 4.224997 2.786266 2.169696 1.092385 47 H 6.849026 4.712089 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579246 8.992233 8.555867 12.917001 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533178 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931674 7.047688 8.894261 7.142151 33 H 5.733410 7.629102 7.224372 11.296855 8.087427 34 H 2.433857 4.184538 3.169449 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867089 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408422 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783564 8.671074 13.632540 9.877078 44 H 3.385057 5.144557 5.013263 9.890833 6.134796 45 H 2.553283 3.924042 3.538624 8.137538 4.485987 46 H 2.767200 4.798654 4.189573 8.574603 5.085540 47 H 2.690895 4.482732 4.394987 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081594 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061729 28 C 10.087418 10.996183 10.727834 9.484157 8.423185 29 C 10.850224 11.858669 11.716589 10.527375 9.385020 30 C 10.333479 11.441867 11.462632 10.367938 9.136655 31 C 8.979485 10.111660 10.193813 9.151518 7.888634 32 H 7.913712 8.364058 8.099025 7.338910 6.830159 33 H 9.102855 10.067565 10.128239 9.226218 8.169214 34 H 5.111062 6.005540 5.852684 4.735873 3.543512 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674144 7.400721 6.416716 42 H 11.927475 12.924902 12.753910 11.544073 10.423585 43 H 11.064537 12.225128 12.328826 11.279851 10.015885 44 H 7.099217 8.258171 8.572054 7.795138 6.558499 45 H 5.426085 6.528190 6.829014 6.110363 4.919289 46 H 6.442525 7.429537 7.308337 6.150649 4.920403 47 H 6.778751 7.934591 8.089218 7.123593 5.811786 48 H 7.832752 8.935564 8.935738 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641961 5.633939 6.461268 7.226120 7.233138 33 H 3.159590 3.675750 4.089475 4.089985 3.621219 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342167 9.147958 10.518374 11.167554 10.526371 38 H 10.059763 10.636394 12.022188 12.855322 12.392423 39 H 8.152425 8.185674 9.468506 10.604090 10.586482 40 H 5.899050 6.126392 7.465034 8.475725 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987093 4.052831 45 H 3.462661 4.491469 5.717442 6.140855 5.435489 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008191 4.727356 5.639131 5.959725 5.405591 48 H 2.666693 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490849 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012594 4.964672 0.000000 35 H 2.833296 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734148 8.552656 5.226872 5.206687 37 H 9.148963 8.367981 9.279006 5.639142 6.817553 38 H 11.046139 9.117410 10.907613 7.028883 8.943159 39 H 9.447342 7.395313 9.501479 5.023923 8.084841 40 H 7.130755 6.469651 7.582288 2.759469 5.630030 41 H 3.369485 5.291243 4.230566 3.170954 4.522796 42 H 3.390732 8.010110 4.857168 6.933382 6.064861 43 H 2.136295 8.022617 4.128645 6.557717 4.576865 44 H 2.807662 5.154801 2.684972 3.642343 2.563055 45 H 4.106990 4.595873 3.790685 2.555955 3.020460 46 H 4.248094 7.417252 6.255355 2.653776 3.062839 47 H 4.428317 8.595657 6.840220 3.884643 2.513980 48 H 3.065000 7.890087 5.743627 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809931 10.094661 7.337697 5.436658 42 H 11.095403 12.250684 13.926886 11.579343 9.494012 43 H 9.730043 11.174295 13.144498 11.550568 9.240102 44 H 6.035816 7.110372 9.065743 8.310230 6.116001 45 H 4.829707 5.526700 7.346526 6.682426 4.607641 46 H 5.809679 6.878676 8.454967 6.376964 4.040917 47 H 5.372876 6.965435 8.864085 7.541852 5.154614 48 H 6.703388 8.112803 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987251 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494979 6.393855 6.057148 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543204 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496624569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000020 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2210 1156. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 0.000000075 -0.000000148 2 9 0.000000262 0.000000672 0.000000397 3 9 0.000000145 0.000000786 0.000000143 4 8 0.000000008 0.000000091 0.000000075 5 7 0.000000269 -0.000000069 0.000000577 6 7 0.000000148 -0.000000144 0.000000361 7 7 0.000000561 -0.000000043 0.000000741 8 7 -0.000000127 -0.000000094 -0.000000256 9 7 -0.000000401 -0.000001494 -0.000000717 10 6 0.000000236 -0.000000267 0.000000668 11 6 0.000000283 0.000000043 0.000000658 12 6 0.000000147 0.000000117 0.000000347 13 6 0.000000021 0.000000240 0.000000054 14 6 -0.000000032 0.000000380 -0.000000048 15 6 -0.000000094 0.000000523 -0.000000278 16 6 -0.000000029 0.000000100 -0.000000085 17 6 -0.000000181 -0.000000251 -0.000000180 18 6 -0.000000127 -0.000000268 -0.000000375 19 6 -0.000000586 -0.000001131 -0.000000851 20 6 -0.000000205 -0.000000572 -0.000000373 21 6 -0.000000210 -0.000000809 -0.000000271 22 6 -0.000000191 -0.000001074 -0.000000517 23 6 -0.000000232 -0.000001088 -0.000000519 24 6 -0.000000279 -0.000000827 -0.000000375 25 6 -0.000000205 -0.000000576 -0.000000482 26 6 0.000000090 0.000000522 0.000000170 27 6 0.000000033 0.000000573 0.000000188 28 6 0.000000152 0.000000760 0.000000259 29 6 0.000000207 0.000000969 0.000000324 30 6 0.000000209 0.000000943 0.000000436 31 6 0.000000245 0.000000660 0.000000410 32 1 0.000000275 -0.000000431 0.000000611 33 1 0.000000359 0.000000321 0.000000686 34 1 -0.000000026 -0.000000008 -0.000000141 35 1 0.000000052 0.000000443 0.000000064 36 1 -0.000000177 -0.000000348 -0.000000280 37 1 -0.000000206 -0.000000794 -0.000000330 38 1 -0.000000317 -0.000001193 -0.000000532 39 1 -0.000000366 -0.000000784 -0.000000633 40 1 -0.000000236 -0.000000380 -0.000000453 41 1 0.000000038 0.000000400 0.000000023 42 1 0.000000248 0.000001147 0.000000392 43 1 0.000000299 0.000001086 0.000000501 44 1 0.000000231 0.000000241 0.000000463 45 1 0.000000154 -0.000000089 0.000000239 46 1 -0.000000179 0.000000394 -0.000000371 47 1 -0.000000166 0.000000559 -0.000000376 48 1 -0.000000077 0.000000690 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000041 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= 3.82D-11 DEPred=-8.02D-12 R=-4.76D+00 Trust test=-4.76D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00241 0.00318 0.00389 0.00551 Eigenvalues --- 0.00801 0.00942 0.01307 0.01474 0.01634 Eigenvalues --- 0.01795 0.01908 0.02045 0.02067 0.02078 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02186 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02250 0.02257 0.02274 0.02293 0.02426 Eigenvalues --- 0.02452 0.02491 0.03102 0.04598 0.04701 Eigenvalues --- 0.04911 0.05162 0.05479 0.05548 0.05588 Eigenvalues --- 0.05924 0.05999 0.06199 0.06645 0.07283 Eigenvalues --- 0.07324 0.08454 0.08657 0.09824 0.12561 Eigenvalues --- 0.15094 0.15438 0.15726 0.15936 0.15945 Eigenvalues --- 0.15995 0.16002 0.16004 0.16010 0.16017 Eigenvalues --- 0.16020 0.16125 0.16196 0.16863 0.18489 Eigenvalues --- 0.19204 0.19301 0.20769 0.21756 0.22037 Eigenvalues --- 0.22236 0.22665 0.22980 0.23371 0.23702 Eigenvalues --- 0.23985 0.24519 0.24683 0.24789 0.24977 Eigenvalues --- 0.25033 0.25170 0.25817 0.26064 0.27024 Eigenvalues --- 0.27112 0.28381 0.29356 0.29591 0.31010 Eigenvalues --- 0.32415 0.33513 0.34449 0.34473 0.34530 Eigenvalues --- 0.34649 0.34690 0.34816 0.34847 0.35345 Eigenvalues --- 0.35414 0.35439 0.35456 0.35498 0.35516 Eigenvalues --- 0.35712 0.35951 0.36001 0.36425 0.36638 Eigenvalues --- 0.39299 0.40498 0.40857 0.41808 0.42326 Eigenvalues --- 0.43196 0.43939 0.45356 0.45700 0.46489 Eigenvalues --- 0.46759 0.46856 0.46921 0.47450 0.47560 Eigenvalues --- 0.47935 0.48242 0.49326 0.51220 0.52225 Eigenvalues --- 0.52406 0.53868 0.54355 0.56321 0.59264 Eigenvalues --- 0.63773 0.67856 1.26064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.99578027D-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= 2.13632383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 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0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 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0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.406492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977468 6.695200 2 9 0 -2.003129 10.812774 2.790484 3 9 0 2.382330 9.359607 -0.049474 4 8 0 1.084526 8.430862 4.470820 5 7 0 1.112615 11.208238 5.094551 6 7 0 2.114110 10.936113 5.958501 7 7 0 2.699052 12.629206 4.575604 8 7 0 -0.487527 7.380565 6.491539 9 7 0 3.764025 4.202896 11.977350 10 6 0 3.038407 11.812933 5.606714 11 6 0 1.479376 12.215150 4.279687 12 6 0 -0.110891 10.438696 5.110343 13 6 0 -0.054234 9.196525 4.177880 14 6 0 -1.351268 8.341300 4.376555 15 6 0 -1.364432 7.115306 3.453926 16 6 0 -1.472843 7.893726 5.807510 17 6 0 -2.182967 7.278228 8.052159 18 6 0 -0.862867 7.032153 7.771472 19 6 0 2.980637 4.685574 11.266065 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109521 6.367882 10.064135 22 6 0 0.820627 5.792437 10.914125 23 6 0 2.016766 5.277908 10.392549 24 6 0 2.266468 5.349274 9.015131 25 6 0 1.326692 5.924098 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183166 9.291828 1.968383 28 6 0 1.294972 9.718855 0.653790 29 6 0 0.327559 10.500699 0.041341 30 6 0 -0.791202 10.863456 0.784794 31 6 0 -0.900690 10.436256 2.098347 32 1 0 3.989764 11.868482 6.118747 33 1 0 0.834772 12.611492 3.507595 34 1 0 0.911036 7.992851 5.326940 35 1 0 -2.211548 8.973730 4.140464 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019398 6.782776 10.485356 38 1 0 0.631878 5.746138 11.981242 39 1 0 3.191863 4.952040 8.611902 40 1 0 1.515562 5.972994 7.107182 41 1 0 1.958831 8.682243 2.414585 42 1 0 0.449143 10.815758 -0.988883 43 1 0 -1.580381 11.473007 0.358541 44 1 0 -0.939874 11.090016 4.828550 45 1 0 -0.258187 10.114535 6.141986 46 1 0 -0.481614 6.497547 3.633680 47 1 0 -2.257026 6.511274 3.636152 48 1 0 -1.367285 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717330 5.423035 0.000000 4 O 4.642177 4.246251 4.793737 0.000000 5 N 5.442847 3.895250 5.611648 2.846690 0.000000 6 N 5.923749 5.196461 6.217160 3.090230 1.350354 7 N 7.629524 5.347577 5.672912 4.499307 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377568 9 N 9.350106 12.702325 13.158466 9.022384 10.172400 10 C 7.206462 5.860764 6.200137 4.067715 2.082461 11 C 6.598683 4.038839 5.264132 3.809629 1.346250 12 C 4.088244 3.016993 5.831320 2.422686 1.445479 13 C 4.036572 2.887096 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716193 3.810428 5.599011 2.960094 5.057617 16 C 1.738015 4.231370 7.163478 2.935199 4.263671 17 C 1.715054 6.341181 9.529455 4.983078 5.920581 18 C 2.543572 6.356378 8.781546 4.079588 5.339300 19 C 8.190033 11.585163 12.257487 7.987351 9.171818 20 C 3.983392 7.641380 9.480794 4.757585 6.050835 21 C 4.700281 8.732057 10.837196 6.080033 7.044105 22 C 6.074745 9.958460 11.634608 6.967575 7.955099 23 C 6.765589 10.226715 11.217386 6.773261 8.003442 24 C 6.297204 9.318021 9.912782 5.616398 7.143513 25 C 4.981809 7.997851 8.974256 4.478130 6.119556 26 C 5.266008 2.375623 3.626511 2.358306 3.022822 27 C 6.424583 3.625135 2.348262 2.648241 3.667496 28 C 7.594472 4.079165 1.343870 4.033972 4.687416 29 C 7.840894 3.617635 2.352110 4.947475 5.162543 30 C 6.927193 2.343956 3.609553 4.798194 4.724129 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989813 6.935894 6.850200 4.793047 3.124563 33 H 6.787571 3.435595 5.061860 4.297423 2.136527 34 H 4.110211 4.783089 5.739212 0.977187 3.230070 35 H 2.843673 2.290845 6.229622 3.356776 4.117446 36 H 2.449403 7.251534 10.609173 6.046983 6.844220 37 H 4.424573 8.741835 11.366374 6.581590 7.293214 38 H 6.771749 10.820541 12.683035 7.988684 8.802963 39 H 7.122531 9.758333 9.751996 5.804449 7.472285 40 H 4.925500 7.378248 7.964807 3.630057 5.623240 41 H 6.562142 4.514155 2.590320 2.248489 3.778750 42 H 8.874427 4.505248 2.596166 5.991644 6.132080 43 H 7.368068 2.555185 4.509547 5.767774 5.454550 44 H 4.155999 2.315402 6.150322 3.361140 2.073027 45 H 3.492622 3.842516 6.773213 2.725881 2.042646 46 H 4.210567 4.652652 5.473498 2.625130 5.183272 47 H 3.465303 4.391187 6.574227 3.943027 5.961784 48 H 4.611165 3.470750 4.882384 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432209 0.000000 9 N 9.180685 11.265998 7.633309 0.000000 10 C 1.321701 1.358178 5.732452 9.951091 0.000000 11 C 2.203915 1.321597 5.668704 11.343274 2.086470 12 C 2.432576 3.602784 3.376643 10.052659 3.471741 13 C 3.301287 4.418378 2.972956 10.017343 4.295531 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742100 6.940688 3.172761 10.364939 6.788754 16 C 4.705863 6.430168 1.304637 8.894602 5.979287 17 C 6.019003 8.034519 2.306626 7.760896 7.335291 18 C 5.233561 7.363955 1.378586 6.863107 6.539264 19 C 8.245626 10.389555 6.487468 1.163013 9.101146 20 C 5.623007 7.863523 2.462836 5.393642 6.844602 21 C 6.532189 8.787276 3.732540 4.832382 7.708867 22 C 7.258699 9.510348 4.877774 3.510083 8.326676 23 C 7.189266 9.399146 5.090238 2.592327 8.164222 24 C 6.370162 8.537794 4.251957 3.511639 7.347930 25 C 5.536002 7.732267 2.870936 4.834363 6.648130 26 C 4.037264 4.386130 4.430074 11.353620 4.670810 27 C 4.414903 4.498178 5.186818 11.521175 4.799515 28 C 5.503877 5.081556 6.536376 12.835304 5.652980 29 C 6.196300 5.542027 7.211425 13.926232 6.328035 30 C 5.934085 5.447016 6.692510 13.798061 6.230435 31 C 4.923379 4.889168 5.367316 12.578118 5.451638 32 H 2.100731 2.150797 6.350316 9.650669 1.081825 33 H 3.232730 2.148604 6.165630 12.289091 3.146427 34 H 3.241767 5.025664 1.920198 8.168920 4.381439 35 H 5.086012 6.137250 3.322344 10.949206 6.145973 36 H 6.887748 8.923057 3.350449 7.716745 8.187712 37 H 6.896485 9.106743 4.073182 5.635864 8.097494 38 H 8.087414 10.319559 5.836202 3.491698 9.123158 39 H 6.634095 8.687545 4.891992 3.494972 7.491766 40 H 5.129354 7.219050 2.524408 5.648661 6.218951 41 H 4.202783 4.560312 4.929562 10.713064 4.599608 42 H 7.145121 6.270104 8.284601 14.927880 7.155455 43 H 6.730310 6.118330 7.453595 14.711014 6.999433 44 H 3.259953 3.959150 4.090254 10.984737 4.117629 45 H 2.517231 4.185974 2.765750 9.229146 3.746812 46 H 5.643000 6.971448 2.991173 9.638865 6.673585 47 H 6.639227 7.929336 3.469875 10.543114 7.748052 48 H 6.090174 6.953723 4.180072 11.327869 6.995308 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387391 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897247 3.919184 2.563630 1.534430 0.000000 16 C 5.452022 2.969482 2.522980 1.504239 2.481339 17 C 7.212315 4.789189 4.818859 3.915598 4.673359 18 C 6.673988 4.387666 4.272271 3.671221 4.347377 19 C 10.380645 8.974903 8.933168 8.921608 9.263517 20 C 7.389528 5.369217 5.285666 4.934195 5.478725 21 C 8.377050 6.411831 6.530870 6.146940 6.769660 22 C 9.257481 7.492618 7.598038 7.345314 7.885368 23 C 9.261814 7.685203 7.633263 7.544548 7.934293 24 C 8.377600 6.841155 6.601968 6.599743 6.872357 25 C 7.400256 5.642007 5.346224 5.237601 5.562118 26 C 3.316557 2.517995 1.524987 2.537873 2.998595 27 C 3.738406 3.586335 2.534190 3.623003 3.665288 28 C 4.405975 4.728159 3.809514 4.770662 4.657430 29 C 4.714828 5.088307 4.354032 5.125968 5.096024 30 C 4.381424 4.399275 3.851600 4.424443 4.636970 31 C 3.686111 3.113825 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221134 6.633466 7.639461 33 H 1.081077 2.860790 3.591881 4.875285 5.920087 34 H 4.387204 2.659588 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154687 36 H 8.130629 5.747299 5.878159 4.951789 5.672469 37 H 8.617708 6.563680 6.822168 6.313207 7.047739 38 H 10.093578 8.353506 8.559695 8.276412 8.864253 39 H 8.628642 7.298800 6.943583 7.075683 7.214170 40 H 6.852776 5.155114 4.629926 4.613449 4.790148 41 H 4.023669 3.825701 2.725092 3.862943 3.818324 42 H 5.547748 6.136479 5.437899 6.176759 6.059782 43 H 5.028745 5.080239 4.700941 5.099463 5.349542 44 H 2.723958 1.091256 2.189301 2.815845 4.227074 45 H 3.301494 1.091358 2.177625 2.730556 4.176699 46 H 6.078962 4.225000 2.786268 2.169697 1.092385 47 H 6.849017 4.712089 3.515158 2.172001 1.093063 48 H 5.880946 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469568 4.230631 0.000000 21 C 4.722892 3.029184 2.503016 3.718047 1.403015 22 C 5.979376 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453007 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297917 6.766873 27 C 4.873188 7.238629 6.555015 10.530687 7.372203 28 C 6.128027 8.531622 7.907973 11.865739 8.752137 29 C 6.579244 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737742 9.099773 31 C 4.533178 6.860412 6.616169 11.497048 7.771503 32 H 6.762813 7.931653 7.047668 8.894234 7.142128 33 H 5.733411 7.629122 7.224379 11.296848 8.087430 34 H 2.433855 4.184537 3.169449 7.105951 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648684 2.674499 3.408210 39 H 6.186890 5.883303 4.634008 2.675856 3.408422 40 H 3.782713 4.034319 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632282 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632543 9.877081 44 H 3.385068 5.144576 5.013280 9.890849 6.134814 45 H 2.553283 3.924051 3.538636 8.137555 4.486002 46 H 2.767198 4.798648 4.189569 8.574599 5.085536 47 H 2.690894 4.482725 4.394982 9.433021 5.580772 48 H 3.436289 5.707281 5.403939 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039569 9.081605 9.037363 7.929034 6.717918 27 C 8.704119 9.612672 9.368725 8.147019 7.061718 28 C 10.087428 10.996191 10.727834 9.484147 8.423174 29 C 10.850235 11.858679 11.716590 10.527366 9.385010 30 C 10.333491 11.441878 11.462635 10.367931 9.136647 31 C 8.979498 10.111672 10.193816 9.151511 7.888626 32 H 7.913711 8.364055 8.098999 7.338860 6.830109 33 H 9.102887 10.067591 10.128236 9.226186 8.169182 34 H 5.111073 6.005549 5.852687 4.735867 3.543502 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084778 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255298 9.049235 8.674143 7.400710 6.416704 42 H 11.927485 12.924912 12.753910 11.544063 10.423575 43 H 11.064551 12.225141 12.328830 11.279844 10.015877 44 H 7.099252 8.258204 8.572071 7.795139 6.558498 45 H 5.426118 6.528222 6.829031 6.110364 4.919285 46 H 6.442517 7.429528 7.308333 6.150650 4.920405 47 H 6.778739 7.934580 8.089215 7.123598 5.811793 48 H 7.832747 8.935559 8.935735 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385609 32 H 5.641984 5.633974 6.461312 7.226163 7.233171 33 H 3.159554 3.675693 4.089417 4.089942 3.621196 34 H 3.196342 3.611274 4.996482 5.879397 5.636407 35 H 2.764715 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314801 9.602633 10.032605 9.217938 37 H 8.342188 9.147976 10.518391 11.167574 10.526393 38 H 10.059779 10.636408 12.022202 12.855337 12.392440 39 H 8.152409 8.185656 9.468488 10.604073 10.586466 40 H 5.899029 6.126369 7.465012 8.475705 8.319277 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987088 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435485 46 H 3.324068 3.654136 4.734218 5.439199 5.222371 47 H 4.008188 4.727351 5.639126 5.959719 5.405587 48 H 2.666690 3.192148 3.927892 4.235056 3.846766 31 32 33 34 35 31 C 0.000000 32 H 6.490872 0.000000 33 H 3.119207 4.162229 0.000000 34 H 4.435808 5.012589 4.964643 0.000000 35 H 2.833297 7.123866 4.786846 3.481433 0.000000 36 H 7.858161 8.734125 8.552682 5.226872 5.206686 37 H 9.148985 8.367998 9.279064 5.639159 6.817562 38 H 11.046157 9.117421 10.907656 7.028896 8.943166 39 H 9.447328 7.395245 9.501422 5.023910 8.084837 40 H 7.130737 6.469580 7.582226 2.759444 5.630024 41 H 3.369485 5.291278 4.230506 3.170954 4.522796 42 H 3.390732 8.010158 4.857127 6.933381 6.064862 43 H 2.136296 8.022649 4.128638 6.557716 4.576866 44 H 2.807658 5.154799 2.684991 3.642347 2.563061 45 H 4.106985 4.595863 3.790695 2.555959 3.020454 46 H 4.248094 7.417259 6.255325 2.653778 3.062839 47 H 4.428315 8.595659 6.840204 3.884643 2.513978 48 H 3.064998 7.890099 5.743600 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313135 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809947 10.094674 7.337678 5.436633 42 H 11.095402 12.250703 13.926902 11.579325 9.493992 43 H 9.730046 11.174317 13.144516 11.550554 9.240084 44 H 6.035835 7.110422 9.065784 8.310220 6.115982 45 H 4.829715 5.526746 7.346565 6.682416 4.607618 46 H 5.809673 6.878666 8.454956 6.376968 4.040926 47 H 5.372868 6.965417 8.864070 7.541863 5.154631 48 H 6.703383 8.112798 9.924996 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987245 4.531877 0.000000 45 H 4.567291 7.200092 6.086204 1.772392 0.000000 46 H 3.494976 6.393852 6.057146 4.767440 4.407281 47 H 4.896814 6.873346 5.984929 4.911372 4.822661 48 H 3.556669 5.131633 4.543201 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498045166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000027 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000030 0.000000077 2 9 0.000000169 0.000000704 0.000000381 3 9 0.000000053 0.000000838 0.000000186 4 8 0.000000039 0.000000110 -0.000000354 5 7 0.000000082 -0.000000011 0.000000436 6 7 0.000000352 -0.000000280 0.000000697 7 7 0.000000085 -0.000000016 0.000000809 8 7 -0.000000069 -0.000000066 -0.000000281 9 7 -0.000000501 -0.000001423 -0.000000807 10 6 0.000000347 -0.000000388 0.000000377 11 6 0.000000491 0.000000203 0.000000691 12 6 0.000000350 0.000000063 0.000000255 13 6 0.000000198 0.000000372 0.000000254 14 6 0.000000087 0.000000118 -0.000000046 15 6 -0.000000188 0.000000535 -0.000000204 16 6 -0.000000154 0.000000040 -0.000000184 17 6 -0.000000128 -0.000000152 -0.000000432 18 6 -0.000000235 -0.000000426 0.000000086 19 6 -0.000000174 -0.000001403 -0.000000500 20 6 -0.000000204 -0.000000493 -0.000000448 21 6 -0.000000267 -0.000000763 -0.000000529 22 6 -0.000000315 -0.000000967 -0.000000521 23 6 -0.000000383 -0.000001004 -0.000000508 24 6 -0.000000426 -0.000000746 -0.000000742 25 6 -0.000000248 -0.000000567 -0.000000422 26 6 0.000000209 0.000000502 0.000000193 27 6 0.000000226 0.000000471 0.000000070 28 6 0.000000056 0.000000816 0.000000110 29 6 0.000000301 0.000000965 0.000000398 30 6 0.000000281 0.000000905 0.000000439 31 6 0.000000011 0.000000819 0.000000089 32 1 0.000000281 -0.000000446 0.000000625 33 1 0.000000392 0.000000308 0.000000769 34 1 -0.000000140 -0.000000108 0.000000211 35 1 0.000000078 0.000000562 0.000000051 36 1 -0.000000122 -0.000000375 -0.000000282 37 1 -0.000000177 -0.000000761 -0.000000300 38 1 -0.000000287 -0.000001185 -0.000000451 39 1 -0.000000307 -0.000000847 -0.000000605 40 1 -0.000000229 -0.000000434 -0.000000450 41 1 0.000000006 0.000000412 0.000000092 42 1 0.000000259 0.000001122 0.000000448 43 1 0.000000295 0.000001073 0.000000524 44 1 0.000000211 0.000000218 0.000000420 45 1 0.000000077 -0.000000004 0.000000374 46 1 -0.000000122 0.000000429 -0.000000355 47 1 -0.000000153 0.000000541 -0.000000394 48 1 -0.000000071 0.000000708 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001423 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000063 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= -5.46D-11 DEPred=-1.41D-11 R= 3.88D+00 Trust test= 3.88D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00215 0.00262 0.00304 0.00392 0.00490 Eigenvalues --- 0.00811 0.00944 0.01315 0.01465 0.01634 Eigenvalues --- 0.01795 0.01910 0.02045 0.02067 0.02077 Eigenvalues --- 0.02129 0.02142 0.02152 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02250 0.02257 0.02273 0.02297 0.02424 Eigenvalues --- 0.02453 0.02490 0.03103 0.04593 0.04705 Eigenvalues --- 0.04887 0.05156 0.05484 0.05557 0.05586 Eigenvalues --- 0.05843 0.06027 0.06203 0.06642 0.07269 Eigenvalues --- 0.07418 0.08447 0.08664 0.09820 0.12533 Eigenvalues --- 0.15058 0.15414 0.15790 0.15934 0.15944 Eigenvalues --- 0.15994 0.16002 0.16003 0.16011 0.16017 Eigenvalues --- 0.16022 0.16125 0.16192 0.16852 0.18611 Eigenvalues --- 0.19209 0.19282 0.20723 0.21740 0.22040 Eigenvalues --- 0.22295 0.22670 0.22980 0.23367 0.23698 Eigenvalues --- 0.23980 0.24545 0.24670 0.24790 0.24978 Eigenvalues --- 0.25034 0.25168 0.25813 0.26077 0.27001 Eigenvalues --- 0.27113 0.28452 0.29362 0.29589 0.30989 Eigenvalues --- 0.32447 0.33575 0.34445 0.34468 0.34530 Eigenvalues --- 0.34647 0.34691 0.34810 0.34827 0.35343 Eigenvalues --- 0.35414 0.35441 0.35457 0.35499 0.35516 Eigenvalues --- 0.35712 0.35948 0.36004 0.36421 0.36716 Eigenvalues --- 0.39295 0.40554 0.40923 0.41842 0.42318 Eigenvalues --- 0.43188 0.44148 0.45341 0.45553 0.46446 Eigenvalues --- 0.46765 0.46863 0.47035 0.47426 0.47556 Eigenvalues --- 0.47939 0.48259 0.49194 0.51261 0.52166 Eigenvalues --- 0.52506 0.53928 0.54331 0.56359 0.59210 Eigenvalues --- 0.63620 0.67861 1.26061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.07367584D-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= 2.15418079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 -0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00001 0.00001 3.11690 D3 0.00680 -0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00001 -0.00001 1.26630 D6 -0.83812 0.00000 0.00000 -0.00001 -0.00001 -0.83813 D7 -2.93647 0.00000 0.00000 -0.00001 -0.00001 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56634 0.00000 0.00000 0.00003 0.00003 -1.56632 D15 2.57042 0.00000 0.00000 0.00003 0.00003 2.57045 D16 0.53111 0.00000 0.00000 0.00003 0.00003 0.53115 D17 1.54004 0.00000 0.00000 0.00003 0.00003 1.54007 D18 -0.60639 0.00000 0.00000 0.00004 0.00004 -0.60635 D19 -2.64569 0.00000 0.00000 0.00004 0.00004 -2.64566 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00001 -0.00001 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91813 0.00000 0.00000 0.00001 0.00001 0.91815 D31 3.03378 -0.00000 0.00000 0.00001 0.00001 3.03380 D32 -1.13546 0.00000 0.00000 0.00001 0.00001 -1.13545 D33 3.04830 0.00000 0.00000 0.00001 0.00001 3.04831 D34 -1.11924 0.00000 0.00000 0.00001 0.00001 -1.11923 D35 0.99471 0.00000 0.00000 0.00001 0.00001 0.99472 D36 -1.14767 0.00000 0.00000 0.00001 0.00001 -1.14766 D37 0.96798 -0.00000 0.00000 0.00001 0.00001 0.96798 D38 3.08192 -0.00000 0.00000 0.00001 0.00001 3.08193 D39 -1.05377 0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07601 D41 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 0.00000 0.00000 1.01136 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00001 -0.00001 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00674 0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05315 0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 -0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98859 -0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00000 -0.00000 2.36132 D64 -0.80828 -0.00000 0.00000 0.00000 0.00000 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00000 -0.00000 -1.77117 D66 1.34241 0.00000 0.00000 0.00000 0.00000 1.34241 D67 0.30103 -0.00000 0.00000 -0.00000 -0.00000 0.30103 D68 -2.86858 0.00000 0.00000 0.00000 0.00000 -2.86858 D69 -0.01285 0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02291 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86905 -0.00000 0.00000 -0.00003 -0.00003 2.86902 D74 -0.27413 -0.00000 0.00000 -0.00003 -0.00003 -0.27416 D75 -0.28886 -0.00000 0.00000 -0.00003 -0.00003 -0.28889 D76 2.85114 -0.00000 0.00000 -0.00003 -0.00003 2.85112 D77 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11181 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11635 0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.777931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977463 6.695196 2 9 0 -2.003127 10.812769 2.790485 3 9 0 2.382342 9.359623 -0.049468 4 8 0 1.084528 8.430850 4.470817 5 7 0 1.112611 11.208235 5.094552 6 7 0 2.114130 10.936096 5.958471 7 7 0 2.699020 12.629236 4.575611 8 7 0 -0.487528 7.380556 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038409 11.812936 5.606687 11 6 0 1.479342 12.215176 4.279710 12 6 0 -0.110888 10.438683 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341291 4.376551 15 6 0 -1.364427 7.115300 3.453920 16 6 0 -1.472844 7.893717 5.807505 17 6 0 -2.182967 7.278226 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980633 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109507 6.367917 10.064138 22 6 0 0.820640 5.792473 10.914130 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266449 5.349239 9.015128 25 6 0 1.326675 5.924062 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294981 9.718865 0.653795 29 6 0 0.327569 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989778 11.868480 6.118699 33 1 0 0.834716 12.611534 3.507645 34 1 0 0.911038 7.992840 5.326938 35 1 0 -2.211544 8.973723 4.140460 36 1 0 -2.733152 7.070300 8.958603 37 1 0 -1.019371 6.782840 10.485360 38 1 0 0.631903 5.746202 11.981251 39 1 0 3.191831 4.951977 8.611898 40 1 0 1.515532 5.972930 7.107175 41 1 0 1.958839 8.682247 2.414588 42 1 0 0.449155 10.815773 -0.988875 43 1 0 -1.580374 11.473012 0.358546 44 1 0 -0.939876 11.089999 4.828561 45 1 0 -0.258179 10.114519 6.141992 46 1 0 -0.481608 6.497542 3.633673 47 1 0 -2.257021 6.511266 3.636143 48 1 0 -1.367279 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611641 2.846700 0.000000 6 N 5.923763 5.196455 6.217116 3.090218 1.350354 7 N 7.629519 5.347561 5.672919 4.499335 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206472 5.860751 6.200101 4.067721 2.082461 11 C 6.598671 4.038827 5.264159 3.809662 1.346250 12 C 4.088238 3.016998 5.831318 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008111 5.879325 2.439262 3.847802 15 C 3.716198 3.810428 5.599017 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341176 9.529458 4.983077 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257489 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757583 6.050833 21 C 4.700281 8.732040 10.837187 6.080021 7.044078 22 C 6.074745 9.958445 11.634601 6.967564 7.955075 23 C 6.765588 10.226710 11.217388 6.773259 8.003441 24 C 6.297202 9.318026 9.912795 5.616407 7.143535 25 C 4.981807 7.997858 8.974270 4.478142 6.119583 26 C 5.266008 2.375624 3.626511 2.358306 3.022817 27 C 6.424585 3.625135 2.348262 2.648241 3.667491 28 C 7.594474 4.079165 1.343870 4.033971 4.687408 29 C 7.840895 3.617635 2.352110 4.947475 5.162534 30 C 6.927192 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989829 6.935880 6.850146 4.793046 3.124563 33 H 6.787547 3.435582 5.061929 4.297468 2.136527 34 H 4.110213 4.783091 5.739214 0.977188 3.230078 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424574 8.741808 11.366357 6.581570 7.293167 38 H 6.771749 10.820520 12.683021 7.988668 8.802926 39 H 7.122529 9.758346 9.752018 5.804467 7.472325 40 H 4.925497 7.378266 7.964833 3.630085 5.623292 41 H 6.562144 4.514155 2.590321 2.248488 3.778746 42 H 8.874428 4.505248 2.596165 5.991644 6.132070 43 H 7.368066 2.555185 4.509546 5.767774 5.454541 44 H 4.155983 2.315407 6.150325 3.361141 2.073025 45 H 3.492621 3.842524 6.773211 2.725881 2.042648 46 H 4.210573 4.652652 5.473504 2.625123 5.183274 47 H 3.465310 4.391188 6.574234 3.943023 5.961786 48 H 4.611168 3.470750 4.882391 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437865 6.432223 0.000000 9 N 9.180689 11.266020 7.633308 0.000000 10 C 1.321701 1.358179 5.732467 9.951110 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052646 3.471741 13 C 3.301276 4.418386 2.972955 10.017338 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742091 6.940698 3.172762 10.364941 6.788752 16 C 4.705873 6.430175 1.304637 8.894601 5.979298 17 C 6.019017 8.034518 2.306626 7.760895 7.335304 18 C 5.233573 7.363963 1.378587 6.863107 6.539280 19 C 8.245631 10.389576 6.487468 1.163013 9.101165 20 C 5.623016 7.863535 2.462835 5.393642 6.844619 21 C 6.532176 8.787256 3.732536 4.832382 7.708857 22 C 7.258686 9.510335 4.877771 3.510083 8.326669 23 C 7.189272 9.399164 5.090238 2.592327 8.164242 24 C 6.370190 8.537845 4.251959 3.511639 7.347977 25 C 5.536035 7.732318 2.870939 4.834363 6.648179 26 C 4.037241 4.386131 4.430074 11.353617 4.670792 27 C 4.414868 4.498186 5.186820 11.521175 4.799489 28 C 5.503838 5.081557 6.536378 12.835304 5.652947 29 C 6.196266 5.542017 7.211426 13.926231 6.328001 30 C 5.934060 5.447001 6.692510 13.798058 6.230407 31 C 4.923361 4.889158 5.367315 12.578114 5.451618 32 H 2.100731 2.150797 6.350333 9.650697 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241762 5.025688 1.920199 8.168917 4.381449 35 H 5.086013 6.137245 3.322344 10.949204 6.145971 36 H 6.887765 8.923054 3.350449 7.716743 8.187725 37 H 6.896455 9.106697 4.073175 5.635865 8.097462 38 H 8.087389 10.319527 5.836198 3.491699 9.123135 39 H 6.634138 8.687622 4.891995 3.494971 7.491834 40 H 5.129410 7.219132 2.524415 5.648661 6.219026 41 H 4.202744 4.560330 4.929565 10.713065 4.599585 42 H 7.145085 6.270092 8.284602 14.927879 7.155418 43 H 6.730289 6.118309 7.453594 14.711010 6.999406 44 H 3.259959 3.959141 4.090241 10.984719 4.117629 45 H 2.517243 4.185974 2.765743 9.229128 3.746820 46 H 5.642986 6.971464 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469876 10.543117 7.748053 48 H 6.090160 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387406 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897261 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789179 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974890 8.933163 8.921607 9.263519 20 C 7.389530 5.369205 5.285661 4.934194 5.478728 21 C 8.377021 6.411799 6.530854 6.146936 6.769666 22 C 9.257458 7.492589 7.598024 7.345310 7.885373 23 C 9.261821 7.685191 7.633258 7.544547 7.934296 24 C 8.377638 6.841160 6.601974 6.599745 6.872355 25 C 7.400295 5.642015 5.346233 5.237603 5.562116 26 C 3.316571 2.517995 1.524988 2.537874 2.998598 27 C 3.738432 3.586334 2.534190 3.623005 3.665293 28 C 4.405997 4.728158 3.809514 4.770665 4.657435 29 C 4.714838 5.088307 4.354032 5.125970 5.096028 30 C 4.381424 4.399277 3.851601 4.424444 4.636973 31 C 3.686111 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591906 4.875294 5.920110 34 H 4.387229 2.659585 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747289 5.878157 4.951790 5.672474 37 H 8.617653 6.563633 6.822143 6.313199 7.047748 38 H 10.093538 8.353467 8.559675 8.276407 8.864261 39 H 8.628704 7.298818 6.943597 7.075687 7.214166 40 H 6.852846 5.155143 4.629949 4.613455 4.790140 41 H 4.023703 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136480 5.437900 6.176761 6.059786 43 H 5.028737 5.080242 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730560 4.176701 46 H 6.078982 4.224997 2.786266 2.169696 1.092385 47 H 6.849027 4.712088 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248256 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579246 8.992233 8.555867 12.917001 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533178 6.860409 6.616167 11.497044 7.771500 32 H 6.762826 7.931675 7.047690 8.894263 7.142153 33 H 5.733410 7.629100 7.224372 11.296855 8.087426 34 H 2.433858 4.184538 3.169449 7.105948 3.781330 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829287 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621397 43 H 6.520281 8.783563 8.671074 13.632540 9.877077 44 H 3.385056 5.144556 5.013262 9.890832 6.134795 45 H 2.553283 3.924041 3.538624 8.137537 4.485986 46 H 2.767200 4.798654 4.189574 8.574603 5.085541 47 H 2.690895 4.482732 4.394987 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039555 9.081593 9.037360 7.929043 6.717928 27 C 8.704108 9.612662 9.368725 8.147030 7.061730 28 C 10.087417 10.996182 10.727834 9.484158 8.423187 29 C 10.850223 11.858668 11.716589 10.527376 9.385021 30 C 10.333477 11.441865 11.462632 10.367939 9.136656 31 C 8.979483 10.111659 10.193813 9.151519 7.888635 32 H 7.913711 8.364057 8.099027 7.338915 6.830164 33 H 9.102852 10.067562 10.128240 9.226222 8.169218 34 H 5.111061 6.005538 5.852684 4.735874 3.543513 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049226 8.674144 7.400722 6.416717 42 H 11.927474 12.924901 12.753910 11.544074 10.423586 43 H 11.064536 12.225127 12.328826 11.279851 10.015886 44 H 7.099214 8.258169 8.572053 7.795139 6.558500 45 H 5.426082 6.528188 6.829013 6.110364 4.919290 46 H 6.442526 7.429537 7.308337 6.150648 4.920402 47 H 6.778752 7.934592 8.089218 7.123592 5.811785 48 H 7.832752 8.935564 8.935738 7.822560 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641959 5.633936 6.461265 7.226118 7.233136 33 H 3.159592 3.675754 4.089479 4.089988 3.621221 34 H 3.196342 3.611275 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342165 9.147956 10.518372 11.167552 10.526369 38 H 10.059761 10.636392 12.022186 12.855320 12.392421 39 H 8.152426 8.185676 9.468508 10.604092 10.586483 40 H 5.899052 6.126395 7.465036 8.475727 8.319298 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987093 4.052831 45 H 3.462661 4.491469 5.717442 6.140856 5.435489 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008191 4.727356 5.639132 5.959725 5.405591 48 H 2.666693 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490847 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012595 4.964675 0.000000 35 H 2.833296 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734150 8.552654 5.226872 5.206688 37 H 9.148960 8.367977 9.278999 5.639140 6.817552 38 H 11.046137 9.117407 10.907608 7.028881 8.943159 39 H 9.447344 7.395321 9.501485 5.023925 8.084842 40 H 7.130757 6.469658 7.582294 2.759472 5.630031 41 H 3.369485 5.291241 4.230571 3.170955 4.522796 42 H 3.390732 8.010107 4.857171 6.933382 6.064861 43 H 2.136295 8.022615 4.128646 6.557717 4.576864 44 H 2.807662 5.154801 2.684970 3.642343 2.563054 45 H 4.106990 4.595874 3.790684 2.555954 3.020461 46 H 4.248094 7.417251 6.255357 2.653776 3.062839 47 H 4.428317 8.595657 6.840221 3.884643 2.513980 48 H 3.065000 7.890086 5.743629 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809929 10.094660 7.337699 5.436661 42 H 11.095403 12.250682 13.926885 11.579345 9.494014 43 H 9.730043 11.174292 13.144496 11.550569 9.240103 44 H 6.035815 7.110367 9.065739 8.310232 6.116004 45 H 4.829706 5.526695 7.346522 6.682428 4.607644 46 H 5.809679 6.878677 8.454967 6.376963 4.040915 47 H 5.372876 6.965437 8.864086 7.541850 5.154611 48 H 6.703388 8.112804 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987251 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494980 6.393856 6.057148 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131639 4.543204 4.416431 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496520706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000030 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2612 2521. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000000071 -0.000000124 2 9 0.000000260 0.000000678 0.000000402 3 9 0.000000142 0.000000786 0.000000152 4 8 0.000000027 0.000000082 0.000000082 5 7 0.000000233 -0.000000074 0.000000585 6 7 0.000000163 -0.000000192 0.000000413 7 7 0.000000586 -0.000000117 0.000000826 8 7 -0.000000054 -0.000000126 -0.000000234 9 7 -0.000000419 -0.000001484 -0.000000729 10 6 0.000000243 -0.000000159 0.000000564 11 6 0.000000317 0.000000099 0.000000605 12 6 0.000000121 0.000000135 0.000000339 13 6 0.000000013 0.000000207 0.000000057 14 6 -0.000000030 0.000000370 -0.000000066 15 6 -0.000000102 0.000000525 -0.000000277 16 6 -0.000000105 0.000000124 -0.000000104 17 6 -0.000000173 -0.000000251 -0.000000193 18 6 -0.000000160 -0.000000265 -0.000000350 19 6 -0.000000441 -0.000001217 -0.000000724 20 6 -0.000000204 -0.000000569 -0.000000379 21 6 -0.000000223 -0.000000804 -0.000000303 22 6 -0.000000310 -0.000001020 -0.000000473 23 6 -0.000000278 -0.000001060 -0.000000575 24 6 -0.000000249 -0.000000826 -0.000000479 25 6 -0.000000248 -0.000000545 -0.000000490 26 6 0.000000077 0.000000530 0.000000173 27 6 0.000000048 0.000000572 0.000000176 28 6 0.000000146 0.000000774 0.000000235 29 6 0.000000201 0.000000959 0.000000350 30 6 0.000000227 0.000000938 0.000000426 31 6 0.000000243 0.000000662 0.000000394 32 1 0.000000258 -0.000000450 0.000000615 33 1 0.000000340 0.000000325 0.000000692 34 1 -0.000000031 0.000000003 -0.000000153 35 1 0.000000053 0.000000442 0.000000071 36 1 -0.000000179 -0.000000338 -0.000000295 37 1 -0.000000187 -0.000000803 -0.000000322 38 1 -0.000000304 -0.000001195 -0.000000507 39 1 -0.000000344 -0.000000804 -0.000000632 40 1 -0.000000227 -0.000000396 -0.000000444 41 1 0.000000038 0.000000394 0.000000031 42 1 0.000000246 0.000001150 0.000000393 43 1 0.000000298 0.000001087 0.000000502 44 1 0.000000237 0.000000238 0.000000477 45 1 0.000000160 -0.000000099 0.000000243 46 1 -0.000000175 0.000000391 -0.000000368 47 1 -0.000000161 0.000000564 -0.000000377 48 1 -0.000000078 0.000000691 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000033 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 67 DE= -1.05D-11 DEPred=-1.78D-11 R= 5.88D-01 Trust test= 5.88D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00249 0.00316 0.00392 0.00533 Eigenvalues --- 0.00804 0.00943 0.01309 0.01473 0.01634 Eigenvalues --- 0.01795 0.01910 0.02045 0.02067 0.02079 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02251 0.02257 0.02274 0.02293 0.02426 Eigenvalues --- 0.02453 0.02490 0.03105 0.04598 0.04703 Eigenvalues --- 0.04906 0.05159 0.05482 0.05551 0.05588 Eigenvalues --- 0.05912 0.06012 0.06206 0.06641 0.07278 Eigenvalues --- 0.07335 0.08454 0.08656 0.09825 0.12554 Eigenvalues --- 0.15086 0.15447 0.15732 0.15935 0.15945 Eigenvalues --- 0.15994 0.16002 0.16003 0.16011 0.16017 Eigenvalues --- 0.16021 0.16125 0.16200 0.16870 0.18534 Eigenvalues --- 0.19215 0.19297 0.20739 0.21759 0.22038 Eigenvalues --- 0.22244 0.22667 0.22979 0.23369 0.23704 Eigenvalues --- 0.23986 0.24518 0.24684 0.24792 0.24983 Eigenvalues --- 0.25033 0.25168 0.25815 0.26078 0.27014 Eigenvalues --- 0.27116 0.28429 0.29361 0.29616 0.31016 Eigenvalues --- 0.32416 0.33550 0.34449 0.34473 0.34530 Eigenvalues --- 0.34648 0.34691 0.34816 0.34850 0.35345 Eigenvalues --- 0.35414 0.35440 0.35457 0.35498 0.35517 Eigenvalues --- 0.35712 0.35952 0.36006 0.36435 0.36635 Eigenvalues --- 0.39306 0.40513 0.40932 0.41837 0.42324 Eigenvalues --- 0.43194 0.44023 0.45350 0.45624 0.46469 Eigenvalues --- 0.46755 0.46862 0.46914 0.47474 0.47567 Eigenvalues --- 0.47938 0.48259 0.49304 0.51239 0.52198 Eigenvalues --- 0.52430 0.53870 0.54360 0.56349 0.59257 Eigenvalues --- 0.63764 0.67826 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.02520402D-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= 2.16663602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26631 D6 -0.83813 -0.00000 0.00000 0.00001 0.00001 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 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0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.009752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695199 2 9 0 -2.003129 10.812773 2.790484 3 9 0 2.382333 9.359611 -0.049472 4 8 0 1.084527 8.430859 4.470819 5 7 0 1.112614 11.208237 5.094551 6 7 0 2.114115 10.936108 5.958494 7 7 0 2.699045 12.629212 4.575606 8 7 0 -0.487527 7.380563 6.491538 9 7 0 3.764024 4.202897 11.977351 10 6 0 3.038407 11.812933 5.606708 11 6 0 1.479368 12.215155 4.279693 12 6 0 -0.110890 10.438693 5.110345 13 6 0 -0.054233 9.196523 4.177880 14 6 0 -1.351268 8.341297 4.376554 15 6 0 -1.364431 7.115305 3.453925 16 6 0 -1.472843 7.893724 5.807508 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980637 4.685575 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109517 6.367891 10.064135 22 6 0 0.820630 5.792446 10.914126 23 6 0 2.016765 5.277908 10.392550 24 6 0 2.266463 5.349266 9.015130 25 6 0 1.326688 5.924090 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183168 9.291829 1.968384 28 6 0 1.294974 9.718858 0.653792 29 6 0 0.327562 10.500702 0.041343 30 6 0 -0.791200 10.863458 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989768 11.868480 6.118736 33 1 0 0.834759 12.611501 3.507607 34 1 0 0.911037 7.992848 5.326940 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019392 6.782791 10.485357 38 1 0 0.631884 5.746153 11.981244 39 1 0 3.191856 4.952026 8.611901 40 1 0 1.515554 5.972980 7.107180 41 1 0 1.958833 8.682244 2.414586 42 1 0 0.449146 10.815762 -0.988881 43 1 0 -1.580379 11.473008 0.358542 44 1 0 -0.939875 11.090012 4.828552 45 1 0 -0.258185 10.114531 6.141987 46 1 0 -0.481613 6.497546 3.633678 47 1 0 -2.257025 6.511272 3.636149 48 1 0 -1.367284 7.422574 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895249 5.611647 2.846692 0.000000 6 N 5.923751 5.196460 6.217149 3.090227 1.350354 7 N 7.629522 5.347574 5.672913 4.499313 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702324 13.158467 9.022383 10.172399 10 C 7.206464 5.860761 6.200128 4.067716 2.082461 11 C 6.598679 4.038837 5.264138 3.809636 1.346250 12 C 4.088242 3.016994 5.831319 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716194 3.810428 5.599012 2.960093 5.057618 16 C 1.738015 4.231369 7.163479 2.935199 4.263671 17 C 1.715054 6.341180 9.529456 4.983077 5.920579 18 C 2.543572 6.356377 8.781547 4.079587 5.339299 19 C 8.190033 11.585162 12.257487 7.987351 9.171817 20 C 3.983391 7.641379 9.480794 4.757585 6.050834 21 C 4.700281 8.732053 10.837194 6.080030 7.044098 22 C 6.074745 9.958456 11.634606 6.967572 7.955092 23 C 6.765589 10.226714 11.217386 6.773260 8.003441 24 C 6.297204 9.318022 9.912785 5.616400 7.143517 25 C 4.981809 7.997852 8.974260 4.478133 6.119562 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033972 4.687414 29 C 7.840894 3.617635 2.352110 4.947475 5.162541 30 C 6.927192 2.343956 3.609552 4.798194 4.724127 31 C 5.606861 1.355061 4.068234 3.686640 3.691419 32 H 7.989816 6.935891 6.850187 4.793047 3.124563 33 H 6.787565 3.435593 5.061876 4.297433 2.136527 34 H 4.110212 4.783089 5.739213 0.977187 3.230072 35 H 2.843673 2.290844 6.229622 3.356775 4.117445 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741828 11.366370 6.581586 7.293203 38 H 6.771749 10.820536 12.683032 7.988680 8.802954 39 H 7.122531 9.758336 9.752001 5.804453 7.472294 40 H 4.925499 7.378252 7.964814 3.630063 5.623251 41 H 6.562142 4.514155 2.590321 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132077 43 H 7.368067 2.555185 4.509547 5.767774 5.454548 44 H 4.155995 2.315403 6.150323 3.361140 2.073027 45 H 3.492621 3.842518 6.773213 2.725881 2.042646 46 H 4.210569 4.652652 5.473500 2.625128 5.183273 47 H 3.465305 4.391187 6.574229 3.943026 5.961785 48 H 4.611166 3.470750 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432212 0.000000 9 N 9.180685 11.266002 7.633308 0.000000 10 C 1.321701 1.358178 5.732455 9.951094 0.000000 11 C 2.203915 1.321597 5.668706 11.343275 2.086470 12 C 2.432576 3.602784 3.376642 10.052656 3.471741 13 C 3.301284 4.418380 2.972956 10.017342 4.295530 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742098 6.940690 3.172762 10.364939 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.019005 8.034518 2.306626 7.760896 7.335293 18 C 5.233564 7.363957 1.378587 6.863107 6.539267 19 C 8.245626 10.389558 6.487468 1.163013 9.101149 20 C 5.623008 7.863525 2.462836 5.393642 6.844605 21 C 6.532185 8.787270 3.732539 4.832382 7.708864 22 C 7.258695 9.510344 4.877773 3.510083 8.326673 23 C 7.189266 9.399149 5.090238 2.592327 8.164226 24 C 6.370168 8.537804 4.251958 3.511639 7.347940 25 C 5.536009 7.732278 2.870936 4.834363 6.648141 26 C 4.037259 4.386130 4.430074 11.353619 4.670805 27 C 4.414895 4.498179 5.186818 11.521175 4.799508 28 C 5.503868 5.081555 6.536377 12.835304 5.652971 29 C 6.196292 5.542024 7.211426 13.926232 6.328027 30 C 5.934079 5.447013 6.692510 13.798060 6.230429 31 C 4.923375 4.889166 5.367316 12.578117 5.451633 32 H 2.100731 2.150797 6.350319 9.650674 1.081825 33 H 3.232730 2.148604 6.165631 12.289093 3.146427 34 H 3.241765 5.025669 1.920199 8.168919 4.381441 35 H 5.086012 6.137249 3.322344 10.949205 6.145972 36 H 6.887751 8.923055 3.350449 7.716745 8.187714 37 H 6.896477 9.106732 4.073181 5.635865 8.097486 38 H 8.087408 10.319551 5.836202 3.491699 9.123151 39 H 6.634104 8.687562 4.891992 3.494972 7.491781 40 H 5.129367 7.219068 2.524409 5.648661 6.218967 41 H 4.202774 4.560316 4.929563 10.713064 4.599602 42 H 7.145112 6.270101 8.284602 14.927880 7.155446 43 H 6.730305 6.118325 7.453595 14.711013 6.999427 44 H 3.259955 3.959148 4.090251 10.984732 4.117629 45 H 2.517234 4.185974 2.765749 9.229142 3.746814 46 H 5.642996 6.971452 2.991174 9.638866 6.673584 47 H 6.639226 7.929338 3.469875 10.543115 7.748052 48 H 6.090171 6.953725 4.180072 11.327869 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387395 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897250 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789186 4.818858 3.915598 4.673360 18 C 6.673988 4.387663 4.272270 3.671221 4.347378 19 C 10.380646 8.974899 8.933167 8.921608 9.263518 20 C 7.389528 5.369214 5.285665 4.934194 5.478726 21 C 8.377043 6.411823 6.530866 6.146939 6.769662 22 C 9.257475 7.492611 7.598035 7.345314 7.885369 23 C 9.261815 7.685200 7.633262 7.544548 7.934294 24 C 8.377608 6.841156 6.601969 6.599743 6.872357 25 C 7.400264 5.642009 5.346226 5.237601 5.562118 26 C 3.316560 2.517995 1.524987 2.537873 2.998596 27 C 3.738412 3.586335 2.534190 3.623003 3.665289 28 C 4.405980 4.728158 3.809514 4.770663 4.657431 29 C 4.714830 5.088307 4.354032 5.125968 5.096025 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591887 4.875287 5.920093 34 H 4.387210 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738531 2.169111 1.093521 2.154688 36 H 8.130625 5.747296 5.878158 4.951790 5.672470 37 H 8.617695 6.563669 6.822162 6.313205 7.047742 38 H 10.093568 8.353496 8.559690 8.276411 8.864255 39 H 8.628656 7.298804 6.943586 7.075683 7.214169 40 H 6.852792 5.155121 4.629931 4.613450 4.790146 41 H 4.023677 3.825700 2.725092 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176759 6.059783 43 H 5.028743 5.080240 4.700942 5.099463 5.349543 44 H 2.723955 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091359 2.177626 2.730557 4.176699 46 H 6.078967 4.224999 2.786267 2.169697 1.092385 47 H 6.849019 4.712088 3.515158 2.172001 1.093063 48 H 5.880950 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297917 6.766873 27 C 4.873189 7.238630 6.555016 10.530687 7.372203 28 C 6.128028 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771502 32 H 6.762815 7.931657 7.047672 8.894239 7.142133 33 H 5.733411 7.629117 7.224377 11.296849 8.087428 34 H 2.433856 4.184537 3.169449 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742229 2.729809 4.583454 2.163039 38 H 6.867092 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034318 2.687010 4.593496 2.152080 41 H 4.889794 7.134984 6.275430 9.765560 6.905903 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385065 5.144571 5.013275 9.890845 6.134809 45 H 2.553283 3.924048 3.538633 8.137550 4.485998 46 H 2.767199 4.798650 4.189570 8.574600 5.085537 47 H 2.690895 4.482727 4.394984 9.433022 5.580773 48 H 3.436289 5.707283 5.403939 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081602 9.037362 7.929036 6.717920 27 C 8.704116 9.612669 9.368725 8.147021 7.061721 28 C 10.087425 10.996189 10.727834 9.484150 8.423177 29 C 10.850232 11.858676 11.716589 10.527368 9.385013 30 C 10.333488 11.441875 11.462634 10.367933 9.136649 31 C 8.979494 10.111669 10.193815 9.151513 7.888628 32 H 7.913710 8.364054 8.099004 7.338871 6.830120 33 H 9.102879 10.067584 10.128236 9.226193 8.169190 34 H 5.111070 6.005546 5.852686 4.735868 3.543505 35 H 6.804323 8.074476 8.403945 7.546633 6.171402 36 H 2.932412 4.252805 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255296 9.049233 8.674143 7.400713 6.416707 42 H 11.927483 12.924909 12.753910 11.544066 10.423578 43 H 11.064547 12.225137 12.328829 11.279846 10.015879 44 H 7.099243 8.258195 8.572067 7.795139 6.558498 45 H 5.426109 6.528213 6.829026 6.110364 4.919286 46 H 6.442519 7.429530 7.308334 6.150650 4.920404 47 H 6.778743 7.934583 8.089216 7.123597 5.811792 48 H 7.832748 8.935560 8.935736 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641978 5.633965 6.461300 7.226152 7.233163 33 H 3.159563 3.675707 4.089431 4.089953 3.621202 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000778 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342183 9.147971 10.518387 11.167569 10.526387 38 H 10.059775 10.636405 12.022198 12.855333 12.392435 39 H 8.152413 8.185660 9.468493 10.604077 10.586470 40 H 5.899035 6.126375 7.465017 8.475710 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654137 4.734219 5.439200 5.222372 47 H 4.008189 4.727353 5.639128 5.959721 5.405588 48 H 2.666690 3.192149 3.927894 4.235057 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119212 4.162229 0.000000 34 H 4.435809 5.012590 4.964650 0.000000 35 H 2.833297 7.123865 4.786845 3.481434 0.000000 36 H 7.858160 8.734130 8.552675 5.226872 5.206687 37 H 9.148979 8.367993 9.279049 5.639154 6.817560 38 H 11.046152 9.117416 10.907644 7.028892 8.943164 39 H 9.447332 7.395261 9.501436 5.023913 8.084838 40 H 7.130741 6.469597 7.582242 2.759450 5.630026 41 H 3.369485 5.291269 4.230520 3.170954 4.522796 42 H 3.390732 8.010146 4.857137 6.933382 6.064862 43 H 2.136296 8.022641 4.128640 6.557717 4.576866 44 H 2.807659 5.154800 2.684987 3.642346 2.563059 45 H 4.106986 4.595866 3.790693 2.555958 3.020456 46 H 4.248094 7.417256 6.255332 2.653778 3.062839 47 H 4.428316 8.595658 6.840208 3.884643 2.513979 48 H 3.064998 7.890096 5.743607 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305411 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809943 10.094671 7.337683 5.436640 42 H 11.095402 12.250698 13.926898 11.579330 9.493997 43 H 9.730045 11.174311 13.144511 11.550557 9.240089 44 H 6.035830 7.110409 9.065774 8.310222 6.115987 45 H 4.829712 5.526734 7.346555 6.682418 4.607624 46 H 5.809675 6.878669 8.454959 6.376967 4.040924 47 H 5.372870 6.965422 8.864074 7.541860 5.154626 48 H 6.703384 8.112800 9.924998 8.087715 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987246 4.531879 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896815 6.873347 5.984930 4.911371 4.822661 48 H 3.556671 5.131634 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497837061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000023 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2605 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1156. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000060 -0.000000030 2 9 0.000000212 0.000000691 0.000000364 3 9 0.000000089 0.000000822 0.000000163 4 8 -0.000000012 0.000000118 -0.000000215 5 7 0.000000266 0.000000080 0.000000464 6 7 0.000000244 -0.000000282 0.000000564 7 7 0.000000123 0.000000060 0.000000674 8 7 -0.000000157 -0.000000058 -0.000000257 9 7 -0.000000466 -0.000001444 -0.000000776 10 6 0.000000301 -0.000000463 0.000000561 11 6 0.000000348 0.000000105 0.000000679 12 6 0.000000312 0.000000089 0.000000298 13 6 0.000000151 0.000000343 0.000000186 14 6 0.000000042 0.000000202 -0.000000020 15 6 -0.000000162 0.000000527 -0.000000228 16 6 -0.000000082 0.000000036 -0.000000140 17 6 -0.000000108 -0.000000185 -0.000000361 18 6 -0.000000134 -0.000000392 -0.000000081 19 6 -0.000000306 -0.000001322 -0.000000612 20 6 -0.000000206 -0.000000511 -0.000000444 21 6 -0.000000225 -0.000000782 -0.000000468 22 6 -0.000000255 -0.000001002 -0.000000515 23 6 -0.000000371 -0.000001007 -0.000000540 24 6 -0.000000405 -0.000000768 -0.000000639 25 6 -0.000000235 -0.000000583 -0.000000409 26 6 0.000000199 0.000000502 0.000000179 27 6 0.000000140 0.000000503 0.000000142 28 6 0.000000116 0.000000773 0.000000171 29 6 0.000000267 0.000000981 0.000000348 30 6 0.000000220 0.000000929 0.000000466 31 6 0.000000088 0.000000759 0.000000206 32 1 0.000000337 -0.000000430 0.000000647 33 1 0.000000424 0.000000300 0.000000788 34 1 -0.000000091 -0.000000074 0.000000085 35 1 0.000000081 0.000000513 0.000000059 36 1 -0.000000157 -0.000000375 -0.000000249 37 1 -0.000000197 -0.000000761 -0.000000301 38 1 -0.000000290 -0.000001186 -0.000000480 39 1 -0.000000333 -0.000000828 -0.000000604 40 1 -0.000000233 -0.000000422 -0.000000441 41 1 0.000000008 0.000000416 0.000000064 42 1 0.000000259 0.000001133 0.000000418 43 1 0.000000296 0.000001078 0.000000513 44 1 0.000000230 0.000000210 0.000000439 45 1 0.000000099 -0.000000012 0.000000314 46 1 -0.000000144 0.000000420 -0.000000363 47 1 -0.000000156 0.000000542 -0.000000393 48 1 -0.000000073 0.000000697 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000041 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 DE= 1.14D-11 DEPred=-1.01D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00218 0.00261 0.00306 0.00393 0.00493 Eigenvalues --- 0.00811 0.00944 0.01313 0.01466 0.01634 Eigenvalues --- 0.01795 0.01910 0.02045 0.02067 0.02078 Eigenvalues --- 0.02129 0.02142 0.02152 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02251 0.02257 0.02274 0.02296 0.02424 Eigenvalues --- 0.02454 0.02490 0.03105 0.04596 0.04707 Eigenvalues --- 0.04889 0.05156 0.05487 0.05557 0.05586 Eigenvalues --- 0.05848 0.06028 0.06203 0.06639 0.07274 Eigenvalues --- 0.07404 0.08450 0.08668 0.09826 0.12536 Eigenvalues --- 0.15065 0.15425 0.15783 0.15936 0.15946 Eigenvalues --- 0.15994 0.16002 0.16003 0.16011 0.16017 Eigenvalues --- 0.16021 0.16126 0.16198 0.16862 0.18610 Eigenvalues --- 0.19204 0.19286 0.20723 0.21747 0.22042 Eigenvalues --- 0.22291 0.22681 0.22979 0.23371 0.23694 Eigenvalues --- 0.23979 0.24526 0.24669 0.24793 0.24980 Eigenvalues --- 0.25036 0.25170 0.25812 0.26084 0.26996 Eigenvalues --- 0.27117 0.28489 0.29365 0.29606 0.30996 Eigenvalues --- 0.32438 0.33566 0.34446 0.34472 0.34531 Eigenvalues --- 0.34658 0.34689 0.34813 0.34836 0.35344 Eigenvalues --- 0.35414 0.35441 0.35457 0.35498 0.35517 Eigenvalues --- 0.35712 0.35949 0.36010 0.36432 0.36724 Eigenvalues --- 0.39298 0.40561 0.40930 0.41843 0.42319 Eigenvalues --- 0.43190 0.44111 0.45347 0.45592 0.46439 Eigenvalues --- 0.46764 0.46870 0.47038 0.47426 0.47558 Eigenvalues --- 0.47934 0.48246 0.49207 0.51261 0.52169 Eigenvalues --- 0.52482 0.53911 0.54313 0.56349 0.59233 Eigenvalues --- 0.63700 0.67855 1.26081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.23537759D-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= 2.18336982D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.396345D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812770 2.790485 3 9 0 2.382341 9.359621 -0.049468 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208235 5.094551 6 7 0 2.114128 10.936097 5.958473 7 7 0 2.699022 12.629234 4.575610 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038409 11.812935 5.606688 11 6 0 1.479344 12.215174 4.279708 12 6 0 -0.110888 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364428 7.115301 3.453921 16 6 0 -1.472844 7.893717 5.807505 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109508 6.367914 10.064138 22 6 0 0.820638 5.792470 10.914129 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266450 5.349242 9.015128 25 6 0 1.326676 5.924065 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291831 1.968386 28 6 0 1.294981 9.718864 0.653795 29 6 0 0.327568 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989777 11.868480 6.118702 33 1 0 0.834719 12.611532 3.507642 34 1 0 0.911038 7.992840 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733152 7.070301 8.958603 37 1 0 -1.019374 6.782834 10.485360 38 1 0 0.631900 5.746197 11.981250 39 1 0 3.191834 4.951983 8.611898 40 1 0 1.515534 5.972936 7.107175 41 1 0 1.958838 8.682246 2.414588 42 1 0 0.449154 10.815772 -0.988876 43 1 0 -1.580374 11.473011 0.358546 44 1 0 -0.939876 11.090000 4.828560 45 1 0 -0.258179 10.114520 6.141991 46 1 0 -0.481609 6.497543 3.633674 47 1 0 -2.257021 6.511267 3.636144 48 1 0 -1.367280 7.422572 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846700 0.000000 6 N 5.923762 5.196455 6.217119 3.090219 1.350354 7 N 7.629519 5.347562 5.672918 4.499333 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206471 5.860752 6.200103 4.067721 2.082461 11 C 6.598671 4.038827 5.264157 3.809660 1.346250 12 C 4.088239 3.016998 5.831319 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008111 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341177 9.529458 4.983077 5.920577 18 C 2.543572 6.356374 8.781548 4.079587 5.339299 19 C 8.190032 11.585159 12.257489 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757584 6.050833 21 C 4.700281 8.732042 10.837188 6.080022 7.044081 22 C 6.074745 9.958446 11.634602 6.967565 7.955077 23 C 6.765588 10.226710 11.217388 6.773259 8.003441 24 C 6.297203 9.318026 9.912794 5.616406 7.143533 25 C 4.981807 7.997857 8.974269 4.478141 6.119580 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667491 28 C 7.594474 4.079165 1.343870 4.033971 4.687409 29 C 7.840895 3.617635 2.352110 4.947475 5.162535 30 C 6.927192 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989828 6.935881 6.850149 4.793046 3.124562 33 H 6.787548 3.435583 5.061925 4.297465 2.136527 34 H 4.110213 4.783090 5.739213 0.977188 3.230077 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424573 8.741810 11.366358 6.581572 7.293172 38 H 6.771749 10.820522 12.683023 7.988670 8.802930 39 H 7.122529 9.758345 9.752016 5.804465 7.472322 40 H 4.925497 7.378264 7.964831 3.630082 5.623287 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155983 2.315407 6.150325 3.361141 2.073025 45 H 3.492621 3.842524 6.773211 2.725881 2.042647 46 H 4.210572 4.652652 5.473503 2.625123 5.183274 47 H 3.465310 4.391188 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180689 11.266019 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951109 0.000000 11 C 2.203915 1.321597 5.668712 11.343283 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301276 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979297 17 C 6.019016 8.034518 2.306626 7.760895 7.335303 18 C 5.233573 7.363963 1.378587 6.863107 6.539279 19 C 8.245631 10.389575 6.487468 1.163013 9.101164 20 C 5.623016 7.863534 2.462835 5.393642 6.844618 21 C 6.532177 8.787258 3.732536 4.832382 7.708858 22 C 7.258688 9.510336 4.877771 3.510083 8.326671 23 C 7.189272 9.399163 5.090238 2.592327 8.164240 24 C 6.370188 8.537841 4.251959 3.511639 7.347973 25 C 5.536032 7.732313 2.870939 4.834363 6.648175 26 C 4.037242 4.386131 4.430074 11.353617 4.670793 27 C 4.414870 4.498186 5.186819 11.521175 4.799491 28 C 5.503841 5.081557 6.536378 12.835304 5.652949 29 C 6.196268 5.542018 7.211426 13.926231 6.328003 30 C 5.934062 5.447002 6.692510 13.798058 6.230409 31 C 4.923362 4.889158 5.367316 12.578114 5.451619 32 H 2.100731 2.150797 6.350332 9.650695 1.081825 33 H 3.232730 2.148603 6.165636 12.289099 3.146427 34 H 3.241762 5.025687 1.920200 8.168917 4.381448 35 H 5.086013 6.137245 3.322344 10.949204 6.145971 36 H 6.887764 8.923053 3.350449 7.716743 8.187724 37 H 6.896458 9.106701 4.073176 5.635865 8.097466 38 H 8.087392 10.319530 5.836199 3.491699 9.123138 39 H 6.634134 8.687616 4.891995 3.494971 7.491829 40 H 5.129405 7.219125 2.524414 5.648661 6.219019 41 H 4.202747 4.560329 4.929565 10.713065 4.599586 42 H 7.145087 6.270092 8.284602 14.927879 7.155421 43 H 6.730290 6.118310 7.453594 14.711010 6.999408 44 H 3.259959 3.959142 4.090242 10.984720 4.117629 45 H 2.517242 4.185974 2.765744 9.229129 3.746819 46 H 5.642987 6.971463 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469875 10.543117 7.748053 48 H 6.090161 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789179 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377024 6.411802 6.530856 6.146936 6.769666 22 C 9.257460 7.492591 7.598025 7.345311 7.885373 23 C 9.261821 7.685191 7.633259 7.544547 7.934296 24 C 8.377635 6.841159 6.601973 6.599745 6.872355 25 C 7.400292 5.642014 5.346232 5.237603 5.562116 26 C 3.316570 2.517995 1.524988 2.537874 2.998598 27 C 3.738430 3.586334 2.534190 3.623005 3.665292 28 C 4.405996 4.728158 3.809514 4.770665 4.657435 29 C 4.714837 5.088307 4.354032 5.125970 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636973 31 C 3.686111 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591904 4.875293 5.920109 34 H 4.387228 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747290 5.878157 4.951790 5.672474 37 H 8.617658 6.563638 6.822145 6.313200 7.047747 38 H 10.093542 8.353470 8.559677 8.276407 8.864261 39 H 8.628699 7.298816 6.943596 7.075687 7.214167 40 H 6.852840 5.155140 4.629947 4.613454 4.790141 41 H 4.023701 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136480 5.437900 6.176761 6.059786 43 H 5.028737 5.080242 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730560 4.176701 46 H 6.078981 4.224997 2.786266 2.169696 1.092385 47 H 6.849026 4.712089 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579246 8.992233 8.555867 12.917001 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533178 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931674 7.047688 8.894261 7.142151 33 H 5.733410 7.629102 7.224372 11.296855 8.087427 34 H 2.433858 4.184538 3.169449 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867089 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877078 44 H 3.385057 5.144557 5.013263 9.890833 6.134797 45 H 2.553283 3.924042 3.538625 8.137538 4.485987 46 H 2.767200 4.798654 4.189573 8.574603 5.085540 47 H 2.690895 4.482732 4.394987 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081594 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061729 28 C 10.087418 10.996183 10.727834 9.484157 8.423185 29 C 10.850224 11.858669 11.716589 10.527375 9.385020 30 C 10.333479 11.441867 11.462632 10.367938 9.136655 31 C 8.979484 10.111660 10.193813 9.151518 7.888634 32 H 7.913712 8.364058 8.099025 7.338910 6.830159 33 H 9.102855 10.067565 10.128240 9.226219 8.169215 34 H 5.111062 6.005539 5.852684 4.735873 3.543512 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674144 7.400721 6.416716 42 H 11.927475 12.924902 12.753910 11.544073 10.423585 43 H 11.064537 12.225128 12.328826 11.279851 10.015885 44 H 7.099217 8.258171 8.572054 7.795139 6.558500 45 H 5.426085 6.528190 6.829014 6.110364 4.919289 46 H 6.442525 7.429536 7.308337 6.150649 4.920402 47 H 6.778751 7.934591 8.089218 7.123593 5.811786 48 H 7.832751 8.935564 8.935738 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641961 5.633939 6.461268 7.226120 7.233138 33 H 3.159590 3.675750 4.089475 4.089985 3.621219 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342167 9.147957 10.518373 11.167554 10.526371 38 H 10.059762 10.636394 12.022188 12.855322 12.392422 39 H 8.152425 8.185674 9.468507 10.604090 10.586482 40 H 5.899050 6.126392 7.465034 8.475725 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987093 4.052831 45 H 3.462661 4.491469 5.717442 6.140855 5.435489 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008190 4.727356 5.639131 5.959725 5.405591 48 H 2.666692 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490849 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012594 4.964673 0.000000 35 H 2.833296 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734148 8.552656 5.226872 5.206687 37 H 9.148963 8.367980 9.279005 5.639142 6.817553 38 H 11.046139 9.117410 10.907612 7.028882 8.943159 39 H 9.447342 7.395314 9.501480 5.023923 8.084841 40 H 7.130755 6.469652 7.582289 2.759470 5.630030 41 H 3.369485 5.291243 4.230567 3.170954 4.522796 42 H 3.390732 8.010110 4.857168 6.933382 6.064861 43 H 2.136295 8.022617 4.128645 6.557717 4.576865 44 H 2.807662 5.154801 2.684972 3.642343 2.563055 45 H 4.106990 4.595873 3.790685 2.555955 3.020460 46 H 4.248094 7.417252 6.255355 2.653776 3.062839 47 H 4.428317 8.595657 6.840220 3.884643 2.513980 48 H 3.065000 7.890087 5.743627 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809931 10.094661 7.337697 5.436659 42 H 11.095403 12.250684 13.926886 11.579343 9.494012 43 H 9.730043 11.174294 13.144498 11.550568 9.240102 44 H 6.035816 7.110372 9.065743 8.310231 6.116001 45 H 4.829706 5.526699 7.346525 6.682426 4.607641 46 H 5.809679 6.878676 8.454966 6.376963 4.040917 47 H 5.372876 6.965435 8.864085 7.541852 5.154613 48 H 6.703388 8.112803 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987251 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494979 6.393855 6.057148 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543204 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496693317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000020 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3150 1518. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 0.000000079 -0.000000142 2 9 0.000000254 0.000000676 0.000000396 3 9 0.000000143 0.000000787 0.000000146 4 8 0.000000010 0.000000096 0.000000069 5 7 0.000000266 -0.000000074 0.000000580 6 7 0.000000151 -0.000000147 0.000000367 7 7 0.000000563 -0.000000046 0.000000742 8 7 -0.000000132 -0.000000112 -0.000000203 9 7 -0.000000474 -0.000001447 -0.000000784 10 6 0.000000230 -0.000000262 0.000000661 11 6 0.000000293 0.000000050 0.000000654 12 6 0.000000147 0.000000117 0.000000347 13 6 0.000000025 0.000000237 0.000000058 14 6 -0.000000031 0.000000381 -0.000000059 15 6 -0.000000095 0.000000523 -0.000000279 16 6 -0.000000016 0.000000096 -0.000000081 17 6 -0.000000140 -0.000000262 -0.000000178 18 6 -0.000000108 -0.000000270 -0.000000388 19 6 -0.000000158 -0.000001396 -0.000000463 20 6 -0.000000219 -0.000000569 -0.000000368 21 6 -0.000000233 -0.000000783 -0.000000385 22 6 -0.000000457 -0.000000955 -0.000000429 23 6 -0.000000378 -0.000000999 -0.000000651 24 6 -0.000000246 -0.000000801 -0.000000673 25 6 -0.000000310 -0.000000523 -0.000000490 26 6 0.000000093 0.000000519 0.000000174 27 6 0.000000036 0.000000572 0.000000185 28 6 0.000000152 0.000000762 0.000000254 29 6 0.000000206 0.000000967 0.000000328 30 6 0.000000211 0.000000943 0.000000433 31 6 0.000000245 0.000000663 0.000000402 32 1 0.000000274 -0.000000432 0.000000611 33 1 0.000000357 0.000000321 0.000000685 34 1 -0.000000031 -0.000000008 -0.000000139 35 1 0.000000049 0.000000445 0.000000065 36 1 -0.000000177 -0.000000343 -0.000000291 37 1 -0.000000182 -0.000000808 -0.000000320 38 1 -0.000000289 -0.000001215 -0.000000470 39 1 -0.000000305 -0.000000817 -0.000000615 40 1 -0.000000222 -0.000000390 -0.000000430 41 1 0.000000040 0.000000398 0.000000025 42 1 0.000000248 0.000001147 0.000000393 43 1 0.000000299 0.000001086 0.000000500 44 1 0.000000229 0.000000241 0.000000465 45 1 0.000000154 -0.000000090 0.000000241 46 1 -0.000000177 0.000000393 -0.000000370 47 1 -0.000000167 0.000000559 -0.000000375 48 1 -0.000000078 0.000000691 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000041 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 69 DE= 6.05D-11 DEPred=-8.40D-12 R=-7.20D+00 Trust test=-7.20D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00241 0.00318 0.00390 0.00550 Eigenvalues --- 0.00801 0.00942 0.01307 0.01475 0.01635 Eigenvalues --- 0.01795 0.01910 0.02045 0.02067 0.02079 Eigenvalues --- 0.02129 0.02141 0.02154 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02252 0.02257 0.02275 0.02292 0.02426 Eigenvalues --- 0.02455 0.02491 0.03103 0.04601 0.04703 Eigenvalues --- 0.04913 0.05165 0.05482 0.05549 0.05588 Eigenvalues --- 0.05924 0.06005 0.06201 0.06640 0.07288 Eigenvalues --- 0.07330 0.08454 0.08658 0.09828 0.12567 Eigenvalues --- 0.15099 0.15449 0.15740 0.15935 0.15948 Eigenvalues --- 0.15994 0.16002 0.16004 0.16010 0.16017 Eigenvalues --- 0.16022 0.16122 0.16203 0.16875 0.18508 Eigenvalues --- 0.19223 0.19308 0.20779 0.21764 0.22038 Eigenvalues --- 0.22232 0.22663 0.22979 0.23373 0.23704 Eigenvalues --- 0.23981 0.24514 0.24683 0.24796 0.24977 Eigenvalues --- 0.25035 0.25172 0.25816 0.26091 0.27022 Eigenvalues --- 0.27121 0.28451 0.29362 0.29631 0.31020 Eigenvalues --- 0.32424 0.33502 0.34449 0.34475 0.34530 Eigenvalues --- 0.34650 0.34691 0.34818 0.34857 0.35345 Eigenvalues --- 0.35414 0.35445 0.35457 0.35498 0.35517 Eigenvalues --- 0.35713 0.35956 0.36013 0.36433 0.36657 Eigenvalues --- 0.39294 0.40496 0.41084 0.41944 0.42321 Eigenvalues --- 0.43201 0.44010 0.45356 0.45589 0.46430 Eigenvalues --- 0.46752 0.46845 0.46933 0.47447 0.47561 Eigenvalues --- 0.47933 0.48249 0.49306 0.51229 0.52189 Eigenvalues --- 0.52426 0.53865 0.54342 0.56331 0.59270 Eigenvalues --- 0.63838 0.67860 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.99917763D-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= 2.13486141D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 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2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 -0.00000 -0.00000 -3.11635 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 -0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.430671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977469 6.695200 2 9 0 -2.003129 10.812774 2.790484 3 9 0 2.382330 9.359607 -0.049473 4 8 0 1.084526 8.430862 4.470820 5 7 0 1.112614 11.208238 5.094551 6 7 0 2.114110 10.936114 5.958501 7 7 0 2.699052 12.629206 4.575604 8 7 0 -0.487527 7.380565 6.491539 9 7 0 3.764025 4.202895 11.977350 10 6 0 3.038407 11.812934 5.606714 11 6 0 1.479376 12.215150 4.279687 12 6 0 -0.110891 10.438696 5.110343 13 6 0 -0.054234 9.196525 4.177880 14 6 0 -1.351268 8.341300 4.376555 15 6 0 -1.364431 7.115306 3.453926 16 6 0 -1.472843 7.893726 5.807510 17 6 0 -2.182966 7.278229 8.052159 18 6 0 -0.862867 7.032153 7.771472 19 6 0 2.980638 4.685573 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109520 6.367883 10.064135 22 6 0 0.820627 5.792437 10.914125 23 6 0 2.016766 5.277907 10.392549 24 6 0 2.266467 5.349274 9.015130 25 6 0 1.326692 5.924098 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183166 9.291828 1.968383 28 6 0 1.294972 9.718855 0.653790 29 6 0 0.327559 10.500699 0.041341 30 6 0 -0.791202 10.863456 0.784794 31 6 0 -0.900690 10.436256 2.098347 32 1 0 3.989764 11.868483 6.118747 33 1 0 0.834772 12.611491 3.507594 34 1 0 0.911036 7.992851 5.326940 35 1 0 -2.211548 8.973730 4.140464 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019398 6.782777 10.485356 38 1 0 0.631878 5.746138 11.981242 39 1 0 3.191863 4.952039 8.611902 40 1 0 1.515561 5.972994 7.107182 41 1 0 1.958831 8.682243 2.414585 42 1 0 0.449143 10.815758 -0.988883 43 1 0 -1.580381 11.473007 0.358540 44 1 0 -0.939874 11.090016 4.828550 45 1 0 -0.258187 10.114535 6.141986 46 1 0 -0.481614 6.497547 3.633680 47 1 0 -2.257026 6.511274 3.636152 48 1 0 -1.367284 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717330 5.423035 0.000000 4 O 4.642177 4.246251 4.793737 0.000000 5 N 5.442847 3.895250 5.611648 2.846690 0.000000 6 N 5.923748 5.196461 6.217160 3.090230 1.350354 7 N 7.629523 5.347577 5.672912 4.499306 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377568 9 N 9.350107 12.702326 13.158467 9.022384 10.172401 10 C 7.206462 5.860764 6.200137 4.067715 2.082461 11 C 6.598682 4.038839 5.264131 3.809628 1.346250 12 C 4.088244 3.016993 5.831320 2.422686 1.445479 13 C 4.036572 2.887096 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716193 3.810428 5.599011 2.960094 5.057617 16 C 1.738015 4.231370 7.163478 2.935199 4.263671 17 C 1.715054 6.341181 9.529455 4.983077 5.920580 18 C 2.543572 6.356378 8.781546 4.079588 5.339300 19 C 8.190033 11.585164 12.257487 7.987352 9.171819 20 C 3.983392 7.641380 9.480794 4.757585 6.050835 21 C 4.700281 8.732057 10.837195 6.080033 7.044105 22 C 6.074745 9.958460 11.634608 6.967575 7.955099 23 C 6.765589 10.226715 11.217386 6.773261 8.003443 24 C 6.297204 9.318021 9.912782 5.616398 7.143513 25 C 4.981809 7.997851 8.974257 4.478130 6.119557 26 C 5.266008 2.375623 3.626511 2.358306 3.022822 27 C 6.424583 3.625135 2.348262 2.648241 3.667496 28 C 7.594472 4.079165 1.343870 4.033972 4.687416 29 C 7.840894 3.617635 2.352110 4.947475 5.162543 30 C 6.927193 2.343956 3.609553 4.798194 4.724129 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989813 6.935894 6.850200 4.793047 3.124563 33 H 6.787571 3.435595 5.061859 4.297422 2.136527 34 H 4.110211 4.783089 5.739212 0.977187 3.230070 35 H 2.843673 2.290845 6.229622 3.356776 4.117446 36 H 2.449403 7.251534 10.609173 6.046983 6.844220 37 H 4.424573 8.741834 11.366373 6.581590 7.293214 38 H 6.771749 10.820541 12.683035 7.988684 8.802963 39 H 7.122531 9.758333 9.751996 5.804450 7.472286 40 H 4.925500 7.378248 7.964808 3.630057 5.623240 41 H 6.562142 4.514155 2.590320 2.248489 3.778749 42 H 8.874427 4.505248 2.596166 5.991644 6.132080 43 H 7.368068 2.555185 4.509547 5.767774 5.454550 44 H 4.155998 2.315402 6.150322 3.361140 2.073027 45 H 3.492622 3.842516 6.773213 2.725881 2.042646 46 H 4.210567 4.652652 5.473498 2.625130 5.183272 47 H 3.465304 4.391187 6.574227 3.943027 5.961784 48 H 4.611165 3.470750 4.882384 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432209 0.000000 9 N 9.180686 11.265999 7.633309 0.000000 10 C 1.321701 1.358178 5.732452 9.951092 0.000000 11 C 2.203915 1.321597 5.668704 11.343275 2.086470 12 C 2.432576 3.602784 3.376643 10.052660 3.471741 13 C 3.301287 4.418378 2.972956 10.017344 4.295531 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742100 6.940688 3.172761 10.364939 6.788754 16 C 4.705863 6.430168 1.304637 8.894603 5.979287 17 C 6.019002 8.034519 2.306626 7.760896 7.335291 18 C 5.233561 7.363955 1.378586 6.863108 6.539264 19 C 8.245627 10.389556 6.487469 1.163013 9.101147 20 C 5.623007 7.863523 2.462836 5.393643 6.844602 21 C 6.532189 8.787275 3.732540 4.832383 7.708867 22 C 7.258699 9.510348 4.877774 3.510084 8.326676 23 C 7.189266 9.399146 5.090239 2.592328 8.164223 24 C 6.370163 8.537794 4.251957 3.511640 7.347931 25 C 5.536003 7.732267 2.870936 4.834364 6.648131 26 C 4.037264 4.386130 4.430074 11.353621 4.670810 27 C 4.414904 4.498178 5.186818 11.521176 4.799515 28 C 5.503877 5.081555 6.536376 12.835305 5.652980 29 C 6.196300 5.542027 7.211425 13.926233 6.328035 30 C 5.934085 5.447016 6.692510 13.798061 6.230435 31 C 4.923379 4.889168 5.367316 12.578118 5.451638 32 H 2.100731 2.150797 6.350316 9.650670 1.081825 33 H 3.232730 2.148604 6.165630 12.289092 3.146427 34 H 3.241767 5.025664 1.920198 8.168921 4.381440 35 H 5.086012 6.137250 3.322345 10.949206 6.145973 36 H 6.887748 8.923057 3.350449 7.716746 8.187711 37 H 6.896484 9.106743 4.073182 5.635865 8.097494 38 H 8.087414 10.319559 5.836203 3.491699 9.123158 39 H 6.634096 8.687545 4.891992 3.494972 7.491767 40 H 5.129355 7.219051 2.524408 5.648662 6.218952 41 H 4.202783 4.560312 4.929562 10.713065 4.599608 42 H 7.145121 6.270104 8.284601 14.927880 7.155456 43 H 6.730310 6.118330 7.453595 14.711014 6.999434 44 H 3.259953 3.959150 4.090254 10.984737 4.117629 45 H 2.517231 4.185974 2.765751 9.229147 3.746812 46 H 5.643000 6.971448 2.991173 9.638865 6.673585 47 H 6.639227 7.929336 3.469875 10.543115 7.748052 48 H 6.090174 6.953723 4.180071 11.327869 6.995308 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387391 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897247 3.919184 2.563630 1.534430 0.000000 16 C 5.452021 2.969482 2.522980 1.504239 2.481339 17 C 7.212315 4.789189 4.818859 3.915598 4.673359 18 C 6.673988 4.387666 4.272271 3.671221 4.347377 19 C 10.380646 8.974903 8.933169 8.921609 9.263517 20 C 7.389528 5.369217 5.285666 4.934194 5.478725 21 C 8.377050 6.411831 6.530870 6.146940 6.769660 22 C 9.257481 7.492618 7.598038 7.345314 7.885367 23 C 9.261814 7.685204 7.633263 7.544548 7.934293 24 C 8.377601 6.841156 6.601968 6.599743 6.872357 25 C 7.400256 5.642007 5.346225 5.237601 5.562118 26 C 3.316557 2.517995 1.524987 2.537873 2.998595 27 C 3.738405 3.586335 2.534190 3.623003 3.665288 28 C 4.405975 4.728159 3.809514 4.770662 4.657430 29 C 4.714827 5.088307 4.354032 5.125968 5.096024 30 C 4.381424 4.399275 3.851600 4.424443 4.636970 31 C 3.686111 3.113825 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221134 6.633467 7.639461 33 H 1.081077 2.860790 3.591881 4.875285 5.920087 34 H 4.387204 2.659588 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154687 36 H 8.130628 5.747299 5.878159 4.951789 5.672469 37 H 8.617707 6.563680 6.822168 6.313207 7.047739 38 H 10.093578 8.353506 8.559695 8.276412 8.864253 39 H 8.628643 7.298801 6.943583 7.075683 7.214170 40 H 6.852777 5.155115 4.629926 4.613449 4.790147 41 H 4.023669 3.825701 2.725092 3.862943 3.818324 42 H 5.547748 6.136479 5.437899 6.176759 6.059782 43 H 5.028745 5.080239 4.700941 5.099463 5.349542 44 H 2.723958 1.091256 2.189301 2.815845 4.227074 45 H 3.301494 1.091358 2.177625 2.730556 4.176699 46 H 6.078962 4.225000 2.786268 2.169697 1.092385 47 H 6.849017 4.712089 3.515158 2.172001 1.093063 48 H 5.880946 4.241781 2.830724 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469568 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425028 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297918 6.766874 27 C 4.873188 7.238629 6.555015 10.530688 7.372203 28 C 6.128027 8.531622 7.907973 11.865740 8.752137 29 C 6.579244 8.992233 8.555867 12.917003 9.551130 30 C 5.874658 8.222254 7.968544 12.737742 9.099773 31 C 4.533178 6.860411 6.616169 11.497048 7.771503 32 H 6.762813 7.931653 7.047668 8.894235 7.142128 33 H 5.733411 7.629122 7.224379 11.296849 8.087430 34 H 2.433855 4.184537 3.169449 7.105951 3.781332 35 H 2.119229 4.263437 4.332768 9.804146 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583455 2.163039 38 H 6.867092 5.070340 4.648684 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782713 4.034319 2.687010 4.593497 2.152080 41 H 4.889794 7.134983 6.275430 9.765560 6.905902 42 H 7.643511 10.058954 9.632282 13.934540 10.621398 43 H 6.520282 8.783566 8.671076 13.632544 9.877081 44 H 3.385068 5.144575 5.013280 9.890850 6.134814 45 H 2.553283 3.924051 3.538636 8.137555 4.486002 46 H 2.767198 4.798648 4.189569 8.574599 5.085536 47 H 2.690894 4.482725 4.394982 9.433021 5.580772 48 H 3.436289 5.707282 5.403939 10.242489 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039569 9.081605 9.037363 7.929035 6.717918 27 C 8.704119 9.612672 9.368725 8.147019 7.061718 28 C 10.087427 10.996191 10.727834 9.484147 8.423174 29 C 10.850235 11.858679 11.716590 10.527366 9.385010 30 C 10.333491 11.441878 11.462635 10.367931 9.136647 31 C 8.979498 10.111672 10.193816 9.151511 7.888626 32 H 7.913711 8.364055 8.098999 7.338861 6.830110 33 H 9.102887 10.067591 10.128236 9.226186 8.169182 34 H 5.111073 6.005549 5.852687 4.735867 3.543503 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255298 9.049235 8.674143 7.400710 6.416704 42 H 11.927485 12.924912 12.753910 11.544063 10.423575 43 H 11.064551 12.225141 12.328830 11.279845 10.015878 44 H 7.099252 8.258204 8.572072 7.795140 6.558498 45 H 5.426118 6.528222 6.829031 6.110364 4.919286 46 H 6.442516 7.429528 7.308333 6.150650 4.920404 47 H 6.778739 7.934580 8.089215 7.123598 5.811793 48 H 7.832747 8.935559 8.935735 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385609 32 H 5.641984 5.633974 6.461312 7.226163 7.233172 33 H 3.159554 3.675692 4.089416 4.089941 3.621196 34 H 3.196342 3.611274 4.996482 5.879397 5.636407 35 H 2.764715 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314801 9.602633 10.032605 9.217938 37 H 8.342188 9.147975 10.518391 11.167573 10.526392 38 H 10.059779 10.636408 12.022202 12.855338 12.392440 39 H 8.152410 8.185656 9.468488 10.604073 10.586467 40 H 5.899030 6.126369 7.465012 8.475705 8.319277 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987088 4.052826 45 H 3.462660 4.491470 5.717443 6.140854 5.435485 46 H 3.324068 3.654136 4.734218 5.439199 5.222371 47 H 4.008188 4.727351 5.639126 5.959719 5.405587 48 H 2.666690 3.192148 3.927892 4.235056 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490872 0.000000 33 H 3.119207 4.162229 0.000000 34 H 4.435808 5.012589 4.964643 0.000000 35 H 2.833297 7.123866 4.786846 3.481433 0.000000 36 H 7.858161 8.734125 8.552682 5.226872 5.206686 37 H 9.148985 8.367998 9.279064 5.639158 6.817562 38 H 11.046157 9.117421 10.907656 7.028896 8.943166 39 H 9.447328 7.395246 9.501423 5.023910 8.084837 40 H 7.130737 6.469581 7.582226 2.759444 5.630024 41 H 3.369485 5.291278 4.230505 3.170954 4.522796 42 H 3.390732 8.010158 4.857126 6.933381 6.064862 43 H 2.136296 8.022649 4.128638 6.557716 4.576866 44 H 2.807658 5.154799 2.684992 3.642347 2.563061 45 H 4.106985 4.595863 3.790695 2.555959 3.020454 46 H 4.248094 7.417259 6.255324 2.653778 3.062839 47 H 4.428315 8.595659 6.840204 3.884643 2.513978 48 H 3.064998 7.890100 5.743599 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313135 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305412 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809947 10.094674 7.337678 5.436633 42 H 11.095402 12.250703 13.926902 11.579326 9.493992 43 H 9.730046 11.174317 13.144516 11.550554 9.240085 44 H 6.035834 7.110421 9.065784 8.310220 6.115983 45 H 4.829715 5.526746 7.346565 6.682417 4.607619 46 H 5.809673 6.878665 8.454956 6.376968 4.040926 47 H 5.372868 6.965417 8.864070 7.541863 5.154630 48 H 6.703383 8.112798 9.924996 8.087715 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987246 4.531877 0.000000 45 H 4.567291 7.200092 6.086204 1.772392 0.000000 46 H 3.494976 6.393852 6.057147 4.767440 4.407281 47 H 4.896813 6.873346 5.984929 4.911372 4.822661 48 H 3.556669 5.131633 4.543201 4.416434 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497682826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000027 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2251 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2849 2420. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 0.000000025 0.000000077 2 9 0.000000176 0.000000701 0.000000383 3 9 0.000000056 0.000000837 0.000000185 4 8 0.000000030 0.000000101 -0.000000341 5 7 0.000000077 -0.000000009 0.000000443 6 7 0.000000348 -0.000000277 0.000000686 7 7 0.000000089 -0.000000013 0.000000810 8 7 -0.000000071 -0.000000056 -0.000000306 9 7 -0.000000471 -0.000001441 -0.000000780 10 6 0.000000351 -0.000000390 0.000000382 11 6 0.000000483 0.000000195 0.000000688 12 6 0.000000356 0.000000068 0.000000256 13 6 0.000000199 0.000000368 0.000000253 14 6 0.000000086 0.000000120 -0.000000043 15 6 -0.000000190 0.000000537 -0.000000204 16 6 -0.000000154 0.000000044 -0.000000199 17 6 -0.000000151 -0.000000147 -0.000000425 18 6 -0.000000242 -0.000000423 0.000000084 19 6 -0.000000414 -0.000001256 -0.000000719 20 6 -0.000000188 -0.000000500 -0.000000441 21 6 -0.000000226 -0.000000790 -0.000000490 22 6 -0.000000145 -0.000001046 -0.000000567 23 6 -0.000000352 -0.000001021 -0.000000482 24 6 -0.000000436 -0.000000767 -0.000000548 25 6 -0.000000209 -0.000000591 -0.000000383 26 6 0.000000207 0.000000506 0.000000187 27 6 0.000000221 0.000000472 0.000000074 28 6 0.000000056 0.000000814 0.000000110 29 6 0.000000302 0.000000965 0.000000396 30 6 0.000000278 0.000000904 0.000000444 31 6 0.000000013 0.000000813 0.000000095 32 1 0.000000281 -0.000000445 0.000000626 33 1 0.000000392 0.000000310 0.000000770 34 1 -0.000000134 -0.000000102 0.000000200 35 1 0.000000083 0.000000562 0.000000052 36 1 -0.000000128 -0.000000376 -0.000000276 37 1 -0.000000191 -0.000000754 -0.000000296 38 1 -0.000000289 -0.000001178 -0.000000491 39 1 -0.000000343 -0.000000830 -0.000000600 40 1 -0.000000229 -0.000000433 -0.000000466 41 1 0.000000004 0.000000414 0.000000091 42 1 0.000000259 0.000001123 0.000000446 43 1 0.000000295 0.000001073 0.000000524 44 1 0.000000214 0.000000218 0.000000420 45 1 0.000000074 -0.000000002 0.000000372 46 1 -0.000000122 0.000000428 -0.000000355 47 1 -0.000000152 0.000000541 -0.000000395 48 1 -0.000000071 0.000000707 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000061 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= -2.23D-11 DEPred=-1.43D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00263 0.00304 0.00392 0.00492 Eigenvalues --- 0.00812 0.00943 0.01315 0.01467 0.01635 Eigenvalues --- 0.01795 0.01911 0.02045 0.02067 0.02077 Eigenvalues --- 0.02129 0.02142 0.02152 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02214 0.02229 0.02233 Eigenvalues --- 0.02252 0.02258 0.02274 0.02296 0.02424 Eigenvalues --- 0.02457 0.02490 0.03103 0.04596 0.04706 Eigenvalues --- 0.04889 0.05159 0.05488 0.05557 0.05586 Eigenvalues --- 0.05841 0.06032 0.06206 0.06637 0.07278 Eigenvalues --- 0.07418 0.08448 0.08666 0.09825 0.12537 Eigenvalues --- 0.15064 0.15423 0.15797 0.15935 0.15946 Eigenvalues --- 0.15994 0.16002 0.16004 0.16012 0.16016 Eigenvalues --- 0.16020 0.16121 0.16199 0.16866 0.18619 Eigenvalues --- 0.19210 0.19291 0.20732 0.21748 0.22041 Eigenvalues --- 0.22289 0.22667 0.22980 0.23369 0.23700 Eigenvalues --- 0.23975 0.24531 0.24672 0.24797 0.24980 Eigenvalues --- 0.25036 0.25171 0.25811 0.26095 0.26993 Eigenvalues --- 0.27124 0.28517 0.29367 0.29633 0.30999 Eigenvalues --- 0.32458 0.33569 0.34444 0.34472 0.34530 Eigenvalues --- 0.34647 0.34692 0.34811 0.34836 0.35343 Eigenvalues --- 0.35414 0.35446 0.35458 0.35499 0.35517 Eigenvalues --- 0.35712 0.35952 0.36014 0.36426 0.36731 Eigenvalues --- 0.39294 0.40544 0.40975 0.41898 0.42322 Eigenvalues --- 0.43206 0.44167 0.45338 0.45598 0.46467 Eigenvalues --- 0.46765 0.46867 0.47055 0.47409 0.47556 Eigenvalues --- 0.47934 0.48253 0.49194 0.51273 0.52171 Eigenvalues --- 0.52520 0.53922 0.54327 0.56371 0.59220 Eigenvalues --- 0.63690 0.67864 1.26107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.93091369D-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= 2.15602880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 -0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 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0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56634 0.00000 0.00000 0.00003 0.00003 -1.56632 D15 2.57041 0.00000 0.00000 0.00003 0.00003 2.57045 D16 0.53111 0.00000 0.00000 0.00003 0.00003 0.53115 D17 1.54004 0.00000 0.00000 0.00003 0.00003 1.54007 D18 -0.60639 0.00000 0.00000 0.00004 0.00004 -0.60635 D19 -2.64569 0.00000 0.00000 0.00004 0.00004 -2.64566 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00001 -0.00001 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 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-0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.788583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977463 6.695196 2 9 0 -2.003127 10.812769 2.790486 3 9 0 2.382342 9.359623 -0.049468 4 8 0 1.084528 8.430850 4.470817 5 7 0 1.112611 11.208235 5.094552 6 7 0 2.114130 10.936096 5.958471 7 7 0 2.699020 12.629236 4.575611 8 7 0 -0.487528 7.380556 6.491536 9 7 0 3.764021 4.202899 11.977355 10 6 0 3.038409 11.812936 5.606687 11 6 0 1.479342 12.215176 4.279710 12 6 0 -0.110888 10.438683 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115300 3.453920 16 6 0 -1.472843 7.893717 5.807505 17 6 0 -2.182968 7.278226 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980633 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109507 6.367917 10.064138 22 6 0 0.820640 5.792473 10.914130 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266449 5.349239 9.015128 25 6 0 1.326675 5.924062 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294981 9.718865 0.653795 29 6 0 0.327569 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989778 11.868480 6.118699 33 1 0 0.834716 12.611535 3.507645 34 1 0 0.911038 7.992840 5.326938 35 1 0 -2.211544 8.973723 4.140460 36 1 0 -2.733152 7.070300 8.958602 37 1 0 -1.019371 6.782840 10.485360 38 1 0 0.631903 5.746203 11.981251 39 1 0 3.191831 4.951977 8.611898 40 1 0 1.515532 5.972930 7.107175 41 1 0 1.958839 8.682247 2.414588 42 1 0 0.449155 10.815773 -0.988875 43 1 0 -1.580374 11.473012 0.358546 44 1 0 -0.939876 11.089999 4.828561 45 1 0 -0.258179 10.114519 6.141992 46 1 0 -0.481608 6.497542 3.633673 47 1 0 -2.257021 6.511266 3.636143 48 1 0 -1.367279 7.422571 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846700 0.000000 6 N 5.923763 5.196455 6.217116 3.090218 1.350354 7 N 7.629519 5.347561 5.672919 4.499335 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206472 5.860751 6.200101 4.067721 2.082461 11 C 6.598671 4.038827 5.264159 3.809662 1.346250 12 C 4.088239 3.016998 5.831318 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599017 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341176 9.529458 4.983078 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757583 6.050833 21 C 4.700281 8.732040 10.837187 6.080021 7.044078 22 C 6.074745 9.958445 11.634601 6.967564 7.955075 23 C 6.765588 10.226710 11.217388 6.773259 8.003441 24 C 6.297202 9.318026 9.912795 5.616407 7.143535 25 C 4.981807 7.997858 8.974271 4.478142 6.119583 26 C 5.266008 2.375624 3.626511 2.358306 3.022817 27 C 6.424585 3.625135 2.348262 2.648241 3.667491 28 C 7.594474 4.079165 1.343870 4.033971 4.687409 29 C 7.840895 3.617635 2.352110 4.947475 5.162534 30 C 6.927192 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989830 6.935880 6.850146 4.793046 3.124563 33 H 6.787547 3.435582 5.061930 4.297468 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230078 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424574 8.741808 11.366357 6.581570 7.293167 38 H 6.771749 10.820520 12.683021 7.988668 8.802926 39 H 7.122529 9.758346 9.752019 5.804467 7.472325 40 H 4.925497 7.378266 7.964834 3.630085 5.623292 41 H 6.562144 4.514155 2.590321 2.248488 3.778746 42 H 8.874428 4.505248 2.596165 5.991644 6.132070 43 H 7.368066 2.555185 4.509546 5.767774 5.454541 44 H 4.155983 2.315407 6.150325 3.361141 2.073025 45 H 3.492621 3.842524 6.773211 2.725881 2.042648 46 H 4.210572 4.652652 5.473504 2.625123 5.183274 47 H 3.465310 4.391187 6.574234 3.943023 5.961786 48 H 4.611168 3.470750 4.882391 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437865 6.432223 0.000000 9 N 9.180689 11.266020 7.633308 0.000000 10 C 1.321701 1.358179 5.732467 9.951110 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052646 3.471741 13 C 3.301276 4.418387 2.972955 10.017338 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742091 6.940698 3.172762 10.364941 6.788752 16 C 4.705873 6.430175 1.304637 8.894601 5.979298 17 C 6.019018 8.034518 2.306626 7.760895 7.335304 18 C 5.233573 7.363964 1.378587 6.863107 6.539280 19 C 8.245631 10.389576 6.487468 1.163013 9.101165 20 C 5.623016 7.863535 2.462835 5.393642 6.844619 21 C 6.532176 8.787256 3.732536 4.832383 7.708857 22 C 7.258686 9.510335 4.877771 3.510083 8.326669 23 C 7.189272 9.399164 5.090238 2.592328 8.164242 24 C 6.370190 8.537845 4.251959 3.511639 7.347977 25 C 5.536035 7.732318 2.870939 4.834363 6.648178 26 C 4.037241 4.386131 4.430074 11.353617 4.670792 27 C 4.414868 4.498186 5.186820 11.521175 4.799489 28 C 5.503838 5.081557 6.536378 12.835305 5.652947 29 C 6.196266 5.542017 7.211426 13.926231 6.328001 30 C 5.934060 5.447001 6.692510 13.798058 6.230407 31 C 4.923361 4.889158 5.367315 12.578114 5.451618 32 H 2.100731 2.150797 6.350333 9.650697 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241761 5.025688 1.920200 8.168917 4.381449 35 H 5.086013 6.137245 3.322344 10.949204 6.145971 36 H 6.887765 8.923054 3.350449 7.716743 8.187726 37 H 6.896455 9.106696 4.073175 5.635866 8.097462 38 H 8.087389 10.319527 5.836198 3.491699 9.123135 39 H 6.634138 8.687622 4.891996 3.494971 7.491834 40 H 5.129410 7.219132 2.524415 5.648661 6.219026 41 H 4.202744 4.560330 4.929565 10.713065 4.599585 42 H 7.145085 6.270092 8.284602 14.927879 7.155418 43 H 6.730289 6.118309 7.453594 14.711010 6.999406 44 H 3.259959 3.959141 4.090241 10.984719 4.117629 45 H 2.517243 4.185974 2.765743 9.229128 3.746820 46 H 5.642986 6.971464 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469876 10.543117 7.748053 48 H 6.090160 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387406 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897261 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789179 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974890 8.933163 8.921607 9.263519 20 C 7.389530 5.369205 5.285661 4.934194 5.478728 21 C 8.377021 6.411799 6.530854 6.146936 6.769667 22 C 9.257458 7.492589 7.598024 7.345310 7.885374 23 C 9.261821 7.685190 7.633258 7.544547 7.934296 24 C 8.377638 6.841160 6.601974 6.599745 6.872355 25 C 7.400295 5.642015 5.346233 5.237603 5.562116 26 C 3.316571 2.517995 1.524988 2.537874 2.998598 27 C 3.738432 3.586334 2.534190 3.623005 3.665293 28 C 4.405998 4.728158 3.809514 4.770665 4.657435 29 C 4.714838 5.088307 4.354032 5.125970 5.096028 30 C 4.381424 4.399277 3.851601 4.424444 4.636973 31 C 3.686111 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591906 4.875294 5.920110 34 H 4.387229 2.659585 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747289 5.878157 4.951790 5.672474 37 H 8.617653 6.563633 6.822143 6.313199 7.047748 38 H 10.093538 8.353467 8.559675 8.276407 8.864262 39 H 8.628704 7.298818 6.943597 7.075687 7.214166 40 H 6.852846 5.155143 4.629949 4.613455 4.790140 41 H 4.023703 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136480 5.437900 6.176761 6.059786 43 H 5.028737 5.080242 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730560 4.176701 46 H 6.078982 4.224997 2.786266 2.169696 1.092385 47 H 6.849027 4.712088 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579246 8.992233 8.555867 12.917001 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533178 6.860409 6.616167 11.497044 7.771500 32 H 6.762826 7.931675 7.047690 8.894263 7.142153 33 H 5.733410 7.629100 7.224372 11.296855 8.087426 34 H 2.433858 4.184538 3.169449 7.105948 3.781330 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829287 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877077 44 H 3.385056 5.144556 5.013262 9.890832 6.134795 45 H 2.553283 3.924041 3.538624 8.137537 4.485986 46 H 2.767200 4.798654 4.189574 8.574603 5.085541 47 H 2.690895 4.482732 4.394987 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039555 9.081593 9.037360 7.929043 6.717928 27 C 8.704108 9.612662 9.368725 8.147030 7.061730 28 C 10.087417 10.996182 10.727834 9.484159 8.423187 29 C 10.850223 11.858668 11.716589 10.527376 9.385021 30 C 10.333477 11.441865 11.462632 10.367939 9.136656 31 C 8.979483 10.111659 10.193813 9.151519 7.888635 32 H 7.913710 8.364057 8.099027 7.338914 6.830163 33 H 9.102852 10.067562 10.128240 9.226222 8.169218 34 H 5.111061 6.005539 5.852684 4.735874 3.543513 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674144 7.400723 6.416717 42 H 11.927474 12.924901 12.753910 11.544074 10.423586 43 H 11.064536 12.225127 12.328826 11.279851 10.015886 44 H 7.099214 8.258169 8.572053 7.795139 6.558500 45 H 5.426082 6.528188 6.829013 6.110364 4.919290 46 H 6.442526 7.429537 7.308337 6.150648 4.920402 47 H 6.778752 7.934592 8.089218 7.123592 5.811785 48 H 7.832752 8.935564 8.935738 7.822560 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641959 5.633936 6.461265 7.226118 7.233136 33 H 3.159593 3.675754 4.089479 4.089988 3.621221 34 H 3.196342 3.611275 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342165 9.147956 10.518372 11.167552 10.526369 38 H 10.059761 10.636392 12.022186 12.855320 12.392421 39 H 8.152426 8.185676 9.468509 10.604092 10.586483 40 H 5.899053 6.126395 7.465037 8.475728 8.319298 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987093 4.052831 45 H 3.462661 4.491469 5.717442 6.140856 5.435489 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008191 4.727356 5.639132 5.959725 5.405591 48 H 2.666693 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490847 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012595 4.964675 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734150 8.552655 5.226872 5.206688 37 H 9.148960 8.367977 9.278999 5.639140 6.817552 38 H 11.046137 9.117407 10.907608 7.028881 8.943159 39 H 9.447344 7.395321 9.501485 5.023925 8.084842 40 H 7.130757 6.469658 7.582294 2.759472 5.630031 41 H 3.369485 5.291241 4.230571 3.170955 4.522796 42 H 3.390732 8.010107 4.857171 6.933382 6.064861 43 H 2.136295 8.022615 4.128646 6.557717 4.576864 44 H 2.807662 5.154801 2.684970 3.642343 2.563054 45 H 4.106990 4.595874 3.790684 2.555954 3.020461 46 H 4.248094 7.417251 6.255357 2.653776 3.062839 47 H 4.428317 8.595657 6.840221 3.884643 2.513980 48 H 3.065000 7.890086 5.743629 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313152 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809929 10.094660 7.337699 5.436661 42 H 11.095403 12.250682 13.926885 11.579345 9.494014 43 H 9.730043 11.174292 13.144496 11.550569 9.240104 44 H 6.035815 7.110367 9.065739 8.310232 6.116004 45 H 4.829706 5.526695 7.346522 6.682428 4.607644 46 H 5.809679 6.878677 8.454967 6.376963 4.040916 47 H 5.372876 6.965437 8.864087 7.541851 5.154611 48 H 6.703388 8.112804 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987251 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494980 6.393856 6.057148 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543204 4.416431 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496473645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000030 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3171 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1362 252. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 0.000000073 -0.000000125 2 9 0.000000254 0.000000680 0.000000400 3 9 0.000000141 0.000000786 0.000000152 4 8 0.000000029 0.000000089 0.000000073 5 7 0.000000243 -0.000000077 0.000000586 6 7 0.000000160 -0.000000191 0.000000414 7 7 0.000000587 -0.000000114 0.000000822 8 7 -0.000000058 -0.000000128 -0.000000226 9 7 -0.000000427 -0.000001479 -0.000000737 10 6 0.000000239 -0.000000163 0.000000565 11 6 0.000000315 0.000000100 0.000000608 12 6 0.000000119 0.000000135 0.000000341 13 6 0.000000013 0.000000209 0.000000055 14 6 -0.000000031 0.000000367 -0.000000065 15 6 -0.000000102 0.000000523 -0.000000277 16 6 -0.000000102 0.000000120 -0.000000094 17 6 -0.000000164 -0.000000253 -0.000000194 18 6 -0.000000156 -0.000000266 -0.000000353 19 6 -0.000000345 -0.000001277 -0.000000636 20 6 -0.000000207 -0.000000569 -0.000000378 21 6 -0.000000241 -0.000000791 -0.000000323 22 6 -0.000000395 -0.000000981 -0.000000442 23 6 -0.000000286 -0.000001055 -0.000000582 24 6 -0.000000236 -0.000000820 -0.000000576 25 6 -0.000000268 -0.000000532 -0.000000507 26 6 0.000000082 0.000000528 0.000000176 27 6 0.000000047 0.000000573 0.000000176 28 6 0.000000147 0.000000773 0.000000236 29 6 0.000000200 0.000000959 0.000000351 30 6 0.000000227 0.000000939 0.000000425 31 6 0.000000246 0.000000664 0.000000390 32 1 0.000000259 -0.000000450 0.000000614 33 1 0.000000341 0.000000324 0.000000691 34 1 -0.000000034 -0.000000000 -0.000000145 35 1 0.000000051 0.000000440 0.000000071 36 1 -0.000000177 -0.000000337 -0.000000298 37 1 -0.000000180 -0.000000806 -0.000000323 38 1 -0.000000301 -0.000001199 -0.000000493 39 1 -0.000000331 -0.000000811 -0.000000631 40 1 -0.000000226 -0.000000397 -0.000000436 41 1 0.000000039 0.000000393 0.000000031 42 1 0.000000246 0.000001149 0.000000394 43 1 0.000000298 0.000001086 0.000000502 44 1 0.000000236 0.000000237 0.000000478 45 1 0.000000162 -0.000000099 0.000000242 46 1 -0.000000176 0.000000392 -0.000000369 47 1 -0.000000161 0.000000564 -0.000000377 48 1 -0.000000078 0.000000691 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001479 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000033 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 DE= -5.23D-11 DEPred=-1.79D-11 R= 2.92D+00 Trust test= 2.92D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00249 0.00316 0.00392 0.00532 Eigenvalues --- 0.00804 0.00943 0.01310 0.01474 0.01635 Eigenvalues --- 0.01795 0.01911 0.02045 0.02067 0.02079 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02253 0.02257 0.02275 0.02293 0.02425 Eigenvalues --- 0.02456 0.02491 0.03105 0.04602 0.04705 Eigenvalues --- 0.04907 0.05161 0.05485 0.05551 0.05588 Eigenvalues --- 0.05911 0.06017 0.06207 0.06637 0.07284 Eigenvalues --- 0.07340 0.08455 0.08657 0.09829 0.12559 Eigenvalues --- 0.15091 0.15456 0.15740 0.15935 0.15948 Eigenvalues --- 0.15994 0.16002 0.16004 0.16011 0.16016 Eigenvalues --- 0.16022 0.16120 0.16205 0.16882 0.18547 Eigenvalues --- 0.19227 0.19300 0.20748 0.21769 0.22038 Eigenvalues --- 0.22241 0.22665 0.22982 0.23371 0.23706 Eigenvalues --- 0.23983 0.24510 0.24684 0.24799 0.24984 Eigenvalues --- 0.25035 0.25172 0.25814 0.26095 0.27011 Eigenvalues --- 0.27127 0.28497 0.29366 0.29661 0.31027 Eigenvalues --- 0.32427 0.33540 0.34448 0.34476 0.34530 Eigenvalues --- 0.34649 0.34692 0.34818 0.34859 0.35345 Eigenvalues --- 0.35414 0.35446 0.35458 0.35499 0.35518 Eigenvalues --- 0.35712 0.35956 0.36017 0.36441 0.36649 Eigenvalues --- 0.39311 0.40502 0.41017 0.41925 0.42323 Eigenvalues --- 0.43207 0.44067 0.45349 0.45598 0.46471 Eigenvalues --- 0.46756 0.46873 0.46921 0.47469 0.47566 Eigenvalues --- 0.47935 0.48260 0.49302 0.51249 0.52188 Eigenvalues --- 0.52450 0.53866 0.54356 0.56360 0.59265 Eigenvalues --- 0.63834 0.67828 1.26120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.01501737D-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= 2.16870560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 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0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.013019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977468 6.695199 2 9 0 -2.003129 10.812773 2.790484 3 9 0 2.382333 9.359611 -0.049472 4 8 0 1.084527 8.430859 4.470819 5 7 0 1.112613 11.208237 5.094551 6 7 0 2.114114 10.936109 5.958494 7 7 0 2.699045 12.629212 4.575606 8 7 0 -0.487527 7.380563 6.491538 9 7 0 3.764024 4.202897 11.977352 10 6 0 3.038407 11.812933 5.606708 11 6 0 1.479368 12.215155 4.279692 12 6 0 -0.110890 10.438693 5.110345 13 6 0 -0.054233 9.196523 4.177880 14 6 0 -1.351268 8.341297 4.376554 15 6 0 -1.364431 7.115305 3.453925 16 6 0 -1.472843 7.893724 5.807508 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980637 4.685574 11.266067 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109517 6.367891 10.064135 22 6 0 0.820630 5.792446 10.914126 23 6 0 2.016765 5.277908 10.392550 24 6 0 2.266463 5.349266 9.015130 25 6 0 1.326688 5.924090 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183168 9.291829 1.968384 28 6 0 1.294974 9.718858 0.653792 29 6 0 0.327562 10.500702 0.041343 30 6 0 -0.791200 10.863458 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989767 11.868481 6.118736 33 1 0 0.834759 12.611501 3.507607 34 1 0 0.911036 7.992848 5.326940 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019392 6.782792 10.485357 38 1 0 0.631884 5.746154 11.981244 39 1 0 3.191855 4.952025 8.611901 40 1 0 1.515554 5.972979 7.107180 41 1 0 1.958833 8.682244 2.414586 42 1 0 0.449146 10.815762 -0.988881 43 1 0 -1.580379 11.473008 0.358542 44 1 0 -0.939875 11.090012 4.828552 45 1 0 -0.258185 10.114531 6.141987 46 1 0 -0.481613 6.497546 3.633678 47 1 0 -2.257025 6.511272 3.636149 48 1 0 -1.367283 7.422574 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895249 5.611647 2.846692 0.000000 6 N 5.923751 5.196460 6.217149 3.090227 1.350354 7 N 7.629522 5.347574 5.672913 4.499313 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350107 12.702325 13.158467 9.022383 10.172399 10 C 7.206464 5.860761 6.200128 4.067716 2.082461 11 C 6.598679 4.038837 5.264137 3.809636 1.346250 12 C 4.088242 3.016995 5.831319 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716195 3.810428 5.599013 2.960093 5.057618 16 C 1.738015 4.231369 7.163479 2.935199 4.263671 17 C 1.715054 6.341180 9.529456 4.983077 5.920579 18 C 2.543572 6.356377 8.781547 4.079587 5.339299 19 C 8.190033 11.585162 12.257488 7.987351 9.171818 20 C 3.983391 7.641379 9.480794 4.757584 6.050834 21 C 4.700281 8.732053 10.837194 6.080030 7.044098 22 C 6.074745 9.958456 11.634606 6.967572 7.955092 23 C 6.765589 10.226714 11.217386 6.773261 8.003441 24 C 6.297204 9.318022 9.912785 5.616400 7.143518 25 C 4.981809 7.997853 8.974260 4.478133 6.119562 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033972 4.687414 29 C 7.840894 3.617635 2.352110 4.947475 5.162541 30 C 6.927192 2.343956 3.609552 4.798194 4.724127 31 C 5.606861 1.355061 4.068234 3.686640 3.691419 32 H 7.989816 6.935891 6.850187 4.793047 3.124563 33 H 6.787565 3.435593 5.061875 4.297433 2.136527 34 H 4.110212 4.783089 5.739213 0.977187 3.230072 35 H 2.843673 2.290844 6.229623 3.356775 4.117445 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741828 11.366370 6.581585 7.293202 38 H 6.771749 10.820536 12.683031 7.988680 8.802954 39 H 7.122531 9.758336 9.752001 5.804453 7.472294 40 H 4.925499 7.378252 7.964814 3.630063 5.623252 41 H 6.562142 4.514155 2.590321 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132077 43 H 7.368068 2.555185 4.509547 5.767774 5.454548 44 H 4.155995 2.315403 6.150323 3.361140 2.073027 45 H 3.492621 3.842518 6.773213 2.725881 2.042646 46 H 4.210569 4.652652 5.473500 2.625128 5.183273 47 H 3.465306 4.391187 6.574229 3.943026 5.961785 48 H 4.611166 3.470750 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432212 0.000000 9 N 9.180685 11.266002 7.633309 0.000000 10 C 1.321701 1.358178 5.732455 9.951094 0.000000 11 C 2.203915 1.321597 5.668706 11.343275 2.086470 12 C 2.432576 3.602784 3.376642 10.052656 3.471741 13 C 3.301284 4.418380 2.972956 10.017342 4.295530 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742098 6.940690 3.172762 10.364940 6.788753 16 C 4.705865 6.430169 1.304637 8.894602 5.979289 17 C 6.019005 8.034518 2.306626 7.760896 7.335293 18 C 5.233563 7.363957 1.378587 6.863107 6.539267 19 C 8.245627 10.389559 6.487469 1.163013 9.101149 20 C 5.623008 7.863525 2.462836 5.393643 6.844605 21 C 6.532185 8.787270 3.732539 4.832383 7.708863 22 C 7.258695 9.510344 4.877773 3.510084 8.326673 23 C 7.189266 9.399149 5.090238 2.592328 8.164226 24 C 6.370168 8.537805 4.251958 3.511639 7.347940 25 C 5.536009 7.732278 2.870936 4.834363 6.648141 26 C 4.037259 4.386130 4.430074 11.353619 4.670805 27 C 4.414895 4.498179 5.186818 11.521175 4.799508 28 C 5.503868 5.081555 6.536377 12.835304 5.652972 29 C 6.196292 5.542024 7.211426 13.926232 6.328027 30 C 5.934079 5.447013 6.692510 13.798060 6.230429 31 C 4.923375 4.889166 5.367316 12.578117 5.451633 32 H 2.100731 2.150797 6.350319 9.650674 1.081825 33 H 3.232730 2.148604 6.165631 12.289093 3.146427 34 H 3.241765 5.025669 1.920199 8.168919 4.381441 35 H 5.086012 6.137249 3.322344 10.949206 6.145972 36 H 6.887751 8.923055 3.350449 7.716745 8.187714 37 H 6.896476 9.106731 4.073181 5.635865 8.097486 38 H 8.087407 10.319550 5.836202 3.491699 9.123151 39 H 6.634105 8.687562 4.891993 3.494972 7.491781 40 H 5.129367 7.219069 2.524410 5.648661 6.218968 41 H 4.202774 4.560316 4.929563 10.713064 4.599602 42 H 7.145112 6.270101 8.284602 14.927880 7.155447 43 H 6.730306 6.118326 7.453595 14.711013 6.999427 44 H 3.259955 3.959148 4.090251 10.984733 4.117629 45 H 2.517234 4.185974 2.765749 9.229142 3.746814 46 H 5.642996 6.971452 2.991173 9.638866 6.673584 47 H 6.639226 7.929338 3.469875 10.543116 7.748052 48 H 6.090171 6.953725 4.180072 11.327870 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387395 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897250 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789186 4.818858 3.915598 4.673360 18 C 6.673988 4.387663 4.272270 3.671221 4.347378 19 C 10.380646 8.974900 8.933167 8.921608 9.263518 20 C 7.389528 5.369214 5.285665 4.934194 5.478726 21 C 8.377042 6.411823 6.530866 6.146939 6.769662 22 C 9.257475 7.492611 7.598035 7.345314 7.885369 23 C 9.261815 7.685200 7.633262 7.544548 7.934294 24 C 8.377608 6.841156 6.601969 6.599743 6.872356 25 C 7.400265 5.642009 5.346226 5.237601 5.562118 26 C 3.316560 2.517995 1.524987 2.537873 2.998596 27 C 3.738411 3.586335 2.534190 3.623003 3.665289 28 C 4.405980 4.728158 3.809514 4.770663 4.657432 29 C 4.714830 5.088307 4.354032 5.125968 5.096025 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591887 4.875287 5.920093 34 H 4.387210 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738531 2.169111 1.093521 2.154688 36 H 8.130625 5.747296 5.878158 4.951789 5.672470 37 H 8.617694 6.563669 6.822162 6.313205 7.047742 38 H 10.093568 8.353496 8.559690 8.276411 8.864256 39 H 8.628656 7.298804 6.943586 7.075684 7.214169 40 H 6.852792 5.155121 4.629931 4.613450 4.790146 41 H 4.023677 3.825700 2.725092 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176759 6.059783 43 H 5.028743 5.080240 4.700942 5.099463 5.349543 44 H 2.723955 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091359 2.177626 2.730557 4.176699 46 H 6.078967 4.224999 2.786267 2.169697 1.092385 47 H 6.849019 4.712088 3.515158 2.172001 1.093063 48 H 5.880950 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766873 27 C 4.873189 7.238630 6.555016 10.530687 7.372203 28 C 6.128028 8.531622 7.907973 11.865740 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771502 32 H 6.762815 7.931657 7.047672 8.894240 7.142133 33 H 5.733411 7.629117 7.224377 11.296850 8.087428 34 H 2.433856 4.184537 3.169449 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742229 2.729809 4.583455 2.163039 38 H 6.867092 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034317 2.687010 4.593497 2.152080 41 H 4.889794 7.134984 6.275430 9.765560 6.905903 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632543 9.877080 44 H 3.385065 5.144571 5.013275 9.890845 6.134809 45 H 2.553283 3.924048 3.538633 8.137551 4.485998 46 H 2.767199 4.798650 4.189570 8.574600 5.085537 47 H 2.690895 4.482727 4.394984 9.433022 5.580773 48 H 3.436289 5.707283 5.403939 10.242490 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081602 9.037362 7.929036 6.717920 27 C 8.704116 9.612669 9.368725 8.147021 7.061721 28 C 10.087425 10.996189 10.727834 9.484150 8.423177 29 C 10.850232 11.858676 11.716589 10.527368 9.385013 30 C 10.333488 11.441875 11.462634 10.367933 9.136649 31 C 8.979494 10.111669 10.193815 9.151513 7.888628 32 H 7.913709 8.364054 8.099004 7.338871 6.830121 33 H 9.102879 10.067584 10.128236 9.226194 8.169190 34 H 5.111070 6.005546 5.852686 4.735868 3.543505 35 H 6.804323 8.074476 8.403945 7.546633 6.171402 36 H 2.932412 4.252805 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255296 9.049233 8.674143 7.400713 6.416707 42 H 11.927482 12.924909 12.753910 11.544066 10.423578 43 H 11.064547 12.225137 12.328829 11.279846 10.015879 44 H 7.099243 8.258195 8.572067 7.795139 6.558498 45 H 5.426109 6.528213 6.829026 6.110364 4.919286 46 H 6.442519 7.429531 7.308334 6.150650 4.920404 47 H 6.778743 7.934583 8.089216 7.123597 5.811791 48 H 7.832748 8.935560 8.935736 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641978 5.633965 6.461300 7.226152 7.233163 33 H 3.159563 3.675707 4.089431 4.089952 3.621202 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342182 9.147971 10.518387 11.167568 10.526387 38 H 10.059775 10.636404 12.022198 12.855333 12.392435 39 H 8.152413 8.185661 9.468493 10.604078 10.586470 40 H 5.899035 6.126375 7.465018 8.475710 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654137 4.734219 5.439200 5.222372 47 H 4.008189 4.727353 5.639128 5.959721 5.405588 48 H 2.666690 3.192149 3.927894 4.235057 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490867 0.000000 33 H 3.119212 4.162229 0.000000 34 H 4.435809 5.012590 4.964650 0.000000 35 H 2.833297 7.123865 4.786845 3.481434 0.000000 36 H 7.858160 8.734129 8.552675 5.226872 5.206687 37 H 9.148979 8.367992 9.279048 5.639154 6.817560 38 H 11.046152 9.117416 10.907644 7.028892 8.943164 39 H 9.447332 7.395261 9.501437 5.023913 8.084838 40 H 7.130741 6.469598 7.582242 2.759451 5.630026 41 H 3.369485 5.291269 4.230520 3.170954 4.522796 42 H 3.390732 8.010146 4.857137 6.933382 6.064862 43 H 2.136296 8.022641 4.128640 6.557717 4.576866 44 H 2.807659 5.154800 2.684987 3.642346 2.563059 45 H 4.106986 4.595866 3.790693 2.555958 3.020456 46 H 4.248094 7.417256 6.255332 2.653778 3.062839 47 H 4.428316 8.595658 6.840208 3.884643 2.513979 48 H 3.064998 7.890096 5.743606 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305412 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809943 10.094671 7.337683 5.436640 42 H 11.095402 12.250698 13.926898 11.579330 9.493997 43 H 9.730045 11.174311 13.144512 11.550557 9.240089 44 H 6.035830 7.110409 9.065773 8.310223 6.115987 45 H 4.829712 5.526734 7.346555 6.682419 4.607624 46 H 5.809675 6.878669 8.454959 6.376967 4.040924 47 H 5.372870 6.965422 8.864074 7.541860 5.154626 48 H 6.703384 8.112800 9.924998 8.087715 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987246 4.531879 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896815 6.873347 5.984930 4.911371 4.822661 48 H 3.556671 5.131634 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497694851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000023 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1109 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000060 -0.000000029 2 9 0.000000216 0.000000689 0.000000367 3 9 0.000000090 0.000000821 0.000000163 4 8 -0.000000012 0.000000113 -0.000000210 5 7 0.000000259 0.000000080 0.000000463 6 7 0.000000247 -0.000000283 0.000000564 7 7 0.000000122 0.000000056 0.000000678 8 7 -0.000000151 -0.000000060 -0.000000255 9 7 -0.000000462 -0.000001447 -0.000000772 10 6 0.000000305 -0.000000459 0.000000558 11 6 0.000000352 0.000000107 0.000000678 12 6 0.000000312 0.000000089 0.000000295 13 6 0.000000154 0.000000339 0.000000188 14 6 0.000000044 0.000000203 -0.000000023 15 6 -0.000000163 0.000000530 -0.000000229 16 6 -0.000000085 0.000000039 -0.000000147 17 6 -0.000000111 -0.000000184 -0.000000360 18 6 -0.000000137 -0.000000391 -0.000000081 19 6 -0.000000365 -0.000001285 -0.000000667 20 6 -0.000000205 -0.000000510 -0.000000446 21 6 -0.000000216 -0.000000789 -0.000000455 22 6 -0.000000196 -0.000001029 -0.000000537 23 6 -0.000000365 -0.000001010 -0.000000535 24 6 -0.000000414 -0.000000772 -0.000000571 25 6 -0.000000222 -0.000000591 -0.000000401 26 6 0.000000194 0.000000504 0.000000178 27 6 0.000000143 0.000000501 0.000000140 28 6 0.000000115 0.000000774 0.000000170 29 6 0.000000268 0.000000981 0.000000348 30 6 0.000000222 0.000000928 0.000000466 31 6 0.000000083 0.000000759 0.000000207 32 1 0.000000336 -0.000000430 0.000000647 33 1 0.000000423 0.000000301 0.000000789 34 1 -0.000000090 -0.000000073 0.000000082 35 1 0.000000080 0.000000516 0.000000057 36 1 -0.000000159 -0.000000375 -0.000000247 37 1 -0.000000203 -0.000000758 -0.000000301 38 1 -0.000000293 -0.000001183 -0.000000488 39 1 -0.000000341 -0.000000824 -0.000000606 40 1 -0.000000233 -0.000000421 -0.000000448 41 1 0.000000007 0.000000416 0.000000064 42 1 0.000000259 0.000001133 0.000000418 43 1 0.000000296 0.000001078 0.000000513 44 1 0.000000229 0.000000212 0.000000438 45 1 0.000000098 -0.000000013 0.000000316 46 1 -0.000000143 0.000000420 -0.000000362 47 1 -0.000000156 0.000000542 -0.000000392 48 1 -0.000000073 0.000000697 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000041 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= 9.55D-12 DEPred=-1.01D-11 R=-9.43D-01 Trust test=-9.43D-01 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00218 0.00261 0.00306 0.00393 0.00494 Eigenvalues --- 0.00811 0.00944 0.01314 0.01467 0.01635 Eigenvalues --- 0.01795 0.01912 0.02045 0.02067 0.02078 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02233 Eigenvalues --- 0.02253 0.02258 0.02274 0.02296 0.02423 Eigenvalues --- 0.02457 0.02491 0.03105 0.04599 0.04709 Eigenvalues --- 0.04891 0.05158 0.05490 0.05557 0.05586 Eigenvalues --- 0.05846 0.06033 0.06205 0.06636 0.07283 Eigenvalues --- 0.07404 0.08450 0.08670 0.09830 0.12540 Eigenvalues --- 0.15070 0.15434 0.15787 0.15937 0.15949 Eigenvalues --- 0.15994 0.16002 0.16004 0.16011 0.16016 Eigenvalues --- 0.16021 0.16119 0.16202 0.16875 0.18620 Eigenvalues --- 0.19207 0.19294 0.20733 0.21756 0.22042 Eigenvalues --- 0.22287 0.22681 0.22983 0.23373 0.23697 Eigenvalues --- 0.23978 0.24515 0.24670 0.24799 0.24982 Eigenvalues --- 0.25038 0.25173 0.25811 0.26100 0.26990 Eigenvalues --- 0.27129 0.28550 0.29369 0.29653 0.31008 Eigenvalues --- 0.32450 0.33558 0.34445 0.34475 0.34531 Eigenvalues --- 0.34658 0.34690 0.34814 0.34845 0.35345 Eigenvalues --- 0.35414 0.35446 0.35459 0.35498 0.35518 Eigenvalues --- 0.35712 0.35954 0.36021 0.36437 0.36738 Eigenvalues --- 0.39304 0.40539 0.40979 0.41909 0.42320 Eigenvalues --- 0.43209 0.44140 0.45344 0.45598 0.46462 Eigenvalues --- 0.46764 0.46871 0.47059 0.47420 0.47558 Eigenvalues --- 0.47931 0.48250 0.49209 0.51270 0.52165 Eigenvalues --- 0.52502 0.53906 0.54308 0.56361 0.59242 Eigenvalues --- 0.63763 0.67857 1.26109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.22834593D-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= 2.18466314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 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0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.465776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812770 2.790486 3 9 0 2.382341 9.359621 -0.049468 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208235 5.094551 6 7 0 2.114129 10.936097 5.958473 7 7 0 2.699022 12.629234 4.575610 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038409 11.812935 5.606688 11 6 0 1.479344 12.215174 4.279708 12 6 0 -0.110888 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364428 7.115301 3.453921 16 6 0 -1.472843 7.893717 5.807505 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109508 6.367914 10.064138 22 6 0 0.820638 5.792470 10.914129 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266450 5.349242 9.015128 25 6 0 1.326676 5.924065 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291831 1.968386 28 6 0 1.294981 9.718864 0.653795 29 6 0 0.327568 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436256 2.098350 32 1 0 3.989777 11.868480 6.118702 33 1 0 0.834719 12.611532 3.507642 34 1 0 0.911038 7.992840 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733152 7.070301 8.958603 37 1 0 -1.019374 6.782834 10.485360 38 1 0 0.631900 5.746197 11.981250 39 1 0 3.191834 4.951983 8.611899 40 1 0 1.515534 5.972936 7.107175 41 1 0 1.958838 8.682246 2.414588 42 1 0 0.449154 10.815772 -0.988876 43 1 0 -1.580374 11.473012 0.358546 44 1 0 -0.939876 11.090000 4.828560 45 1 0 -0.258179 10.114520 6.141991 46 1 0 -0.481609 6.497543 3.633674 47 1 0 -2.257021 6.511267 3.636144 48 1 0 -1.367280 7.422572 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846700 0.000000 6 N 5.923762 5.196455 6.217119 3.090219 1.350354 7 N 7.629519 5.347562 5.672919 4.499333 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206471 5.860752 6.200103 4.067721 2.082461 11 C 6.598671 4.038827 5.264158 3.809660 1.346250 12 C 4.088239 3.016997 5.831319 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008111 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341177 9.529458 4.983077 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585159 12.257489 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757584 6.050833 21 C 4.700281 8.732042 10.837188 6.080022 7.044081 22 C 6.074745 9.958446 11.634602 6.967565 7.955077 23 C 6.765588 10.226710 11.217388 6.773259 8.003441 24 C 6.297203 9.318026 9.912794 5.616406 7.143534 25 C 4.981807 7.997857 8.974269 4.478141 6.119580 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033971 4.687409 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927192 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989828 6.935881 6.850149 4.793046 3.124563 33 H 6.787548 3.435582 5.061925 4.297465 2.136527 34 H 4.110213 4.783090 5.739213 0.977188 3.230077 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424573 8.741810 11.366358 6.581572 7.293172 38 H 6.771749 10.820522 12.683023 7.988670 8.802930 39 H 7.122529 9.758345 9.752017 5.804465 7.472322 40 H 4.925497 7.378264 7.964831 3.630082 5.623287 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155983 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842523 6.773211 2.725881 2.042647 46 H 4.210572 4.652652 5.473503 2.625123 5.183274 47 H 3.465310 4.391188 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180689 11.266019 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951109 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301276 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894602 5.979297 17 C 6.019016 8.034518 2.306626 7.760895 7.335303 18 C 5.233573 7.363963 1.378587 6.863107 6.539279 19 C 8.245631 10.389575 6.487468 1.163013 9.101164 20 C 5.623016 7.863534 2.462835 5.393642 6.844618 21 C 6.532177 8.787258 3.732536 4.832382 7.708858 22 C 7.258688 9.510336 4.877771 3.510083 8.326671 23 C 7.189272 9.399163 5.090238 2.592328 8.164241 24 C 6.370188 8.537841 4.251959 3.511639 7.347974 25 C 5.536032 7.732314 2.870939 4.834363 6.648175 26 C 4.037242 4.386131 4.430074 11.353617 4.670793 27 C 4.414870 4.498186 5.186819 11.521175 4.799491 28 C 5.503841 5.081557 6.536378 12.835305 5.652949 29 C 6.196268 5.542018 7.211426 13.926231 6.328003 30 C 5.934062 5.447002 6.692510 13.798058 6.230409 31 C 4.923362 4.889158 5.367316 12.578115 5.451619 32 H 2.100731 2.150797 6.350332 9.650696 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241762 5.025687 1.920200 8.168917 4.381448 35 H 5.086013 6.137245 3.322344 10.949204 6.145971 36 H 6.887764 8.923054 3.350449 7.716743 8.187724 37 H 6.896458 9.106701 4.073176 5.635865 8.097466 38 H 8.087392 10.319530 5.836199 3.491699 9.123138 39 H 6.634135 8.687616 4.891995 3.494971 7.491829 40 H 5.129405 7.219125 2.524414 5.648661 6.219019 41 H 4.202747 4.560329 4.929565 10.713065 4.599586 42 H 7.145087 6.270092 8.284602 14.927879 7.155421 43 H 6.730290 6.118310 7.453594 14.711011 6.999408 44 H 3.259959 3.959142 4.090242 10.984720 4.117629 45 H 2.517242 4.185974 2.765744 9.229130 3.746819 46 H 5.642987 6.971463 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469875 10.543117 7.748052 48 H 6.090161 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789180 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377024 6.411802 6.530856 6.146936 6.769666 22 C 9.257460 7.492591 7.598025 7.345311 7.885373 23 C 9.261821 7.685191 7.633259 7.544547 7.934296 24 C 8.377635 6.841159 6.601973 6.599745 6.872355 25 C 7.400292 5.642014 5.346232 5.237603 5.562116 26 C 3.316570 2.517995 1.524988 2.537874 2.998598 27 C 3.738430 3.586334 2.534190 3.623005 3.665292 28 C 4.405996 4.728158 3.809514 4.770664 4.657435 29 C 4.714837 5.088307 4.354032 5.125970 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636973 31 C 3.686111 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591904 4.875293 5.920109 34 H 4.387228 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747290 5.878157 4.951790 5.672474 37 H 8.617658 6.563637 6.822145 6.313200 7.047747 38 H 10.093542 8.353470 8.559677 8.276407 8.864261 39 H 8.628699 7.298816 6.943596 7.075687 7.214167 40 H 6.852840 5.155140 4.629947 4.613455 4.790141 41 H 4.023701 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136480 5.437900 6.176761 6.059786 43 H 5.028737 5.080241 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730560 4.176701 46 H 6.078981 4.224997 2.786266 2.169696 1.092385 47 H 6.849026 4.712089 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579246 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737740 9.099771 31 C 4.533178 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931674 7.047689 8.894261 7.142151 33 H 5.733410 7.629102 7.224372 11.296855 8.087427 34 H 2.433858 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867089 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877078 44 H 3.385057 5.144557 5.013263 9.890833 6.134797 45 H 2.553283 3.924042 3.538625 8.137538 4.485987 46 H 2.767200 4.798654 4.189573 8.574603 5.085540 47 H 2.690895 4.482732 4.394987 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081594 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061729 28 C 10.087418 10.996183 10.727834 9.484158 8.423186 29 C 10.850224 11.858669 11.716589 10.527375 9.385020 30 C 10.333479 11.441867 11.462632 10.367938 9.136655 31 C 8.979484 10.111660 10.193813 9.151518 7.888634 32 H 7.913712 8.364058 8.099025 7.338910 6.830159 33 H 9.102855 10.067565 10.128240 9.226219 8.169215 34 H 5.111062 6.005540 5.852684 4.735874 3.543512 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674144 7.400721 6.416716 42 H 11.927475 12.924902 12.753910 11.544073 10.423585 43 H 11.064537 12.225128 12.328826 11.279851 10.015885 44 H 7.099217 8.258171 8.572054 7.795139 6.558500 45 H 5.426085 6.528190 6.829014 6.110364 4.919289 46 H 6.442525 7.429537 7.308337 6.150649 4.920402 47 H 6.778751 7.934591 8.089218 7.123593 5.811786 48 H 7.832752 8.935564 8.935738 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641961 5.633939 6.461268 7.226120 7.233138 33 H 3.159590 3.675750 4.089476 4.089985 3.621219 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342167 9.147957 10.518373 11.167554 10.526371 38 H 10.059763 10.636394 12.022188 12.855322 12.392422 39 H 8.152425 8.185674 9.468507 10.604091 10.586482 40 H 5.899050 6.126393 7.465034 8.475726 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987093 4.052831 45 H 3.462661 4.491469 5.717442 6.140855 5.435489 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008190 4.727355 5.639131 5.959724 5.405591 48 H 2.666692 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490849 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012594 4.964673 0.000000 35 H 2.833296 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734148 8.552656 5.226872 5.206687 37 H 9.148963 8.367980 9.279005 5.639142 6.817553 38 H 11.046139 9.117410 10.907612 7.028883 8.943159 39 H 9.447342 7.395314 9.501480 5.023924 8.084841 40 H 7.130755 6.469652 7.582289 2.759470 5.630030 41 H 3.369485 5.291244 4.230567 3.170954 4.522796 42 H 3.390732 8.010110 4.857168 6.933382 6.064861 43 H 2.136295 8.022617 4.128645 6.557717 4.576865 44 H 2.807662 5.154801 2.684971 3.642343 2.563055 45 H 4.106990 4.595873 3.790685 2.555955 3.020460 46 H 4.248094 7.417252 6.255355 2.653776 3.062839 47 H 4.428317 8.595657 6.840220 3.884643 2.513980 48 H 3.065000 7.890087 5.743627 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809931 10.094661 7.337698 5.436659 42 H 11.095403 12.250684 13.926886 11.579343 9.494013 43 H 9.730043 11.174294 13.144498 11.550568 9.240102 44 H 6.035816 7.110372 9.065743 8.310231 6.116001 45 H 4.829707 5.526699 7.346525 6.682426 4.607641 46 H 5.809679 6.878676 8.454967 6.376963 4.040917 47 H 5.372876 6.965435 8.864085 7.541852 5.154613 48 H 6.703388 8.112803 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494979 6.393855 6.057148 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543204 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496588242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000020 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 0.000000076 -0.000000146 2 9 0.000000253 0.000000677 0.000000392 3 9 0.000000143 0.000000787 0.000000145 4 8 0.000000008 0.000000100 0.000000065 5 7 0.000000275 -0.000000078 0.000000586 6 7 0.000000148 -0.000000142 0.000000362 7 7 0.000000569 -0.000000043 0.000000742 8 7 -0.000000127 -0.000000092 -0.000000259 9 7 -0.000000402 -0.000001492 -0.000000717 10 6 0.000000226 -0.000000267 0.000000664 11 6 0.000000286 0.000000048 0.000000654 12 6 0.000000147 0.000000119 0.000000350 13 6 0.000000019 0.000000239 0.000000053 14 6 -0.000000034 0.000000378 -0.000000047 15 6 -0.000000096 0.000000520 -0.000000278 16 6 -0.000000030 0.000000097 -0.000000082 17 6 -0.000000182 -0.000000250 -0.000000179 18 6 -0.000000129 -0.000000267 -0.000000381 19 6 -0.000000587 -0.000001132 -0.000000851 20 6 -0.000000206 -0.000000572 -0.000000373 21 6 -0.000000211 -0.000000812 -0.000000263 22 6 -0.000000193 -0.000001073 -0.000000518 23 6 -0.000000230 -0.000001088 -0.000000518 24 6 -0.000000277 -0.000000828 -0.000000373 25 6 -0.000000200 -0.000000575 -0.000000486 26 6 0.000000099 0.000000518 0.000000172 27 6 0.000000030 0.000000574 0.000000190 28 6 0.000000153 0.000000761 0.000000257 29 6 0.000000206 0.000000967 0.000000327 30 6 0.000000208 0.000000944 0.000000436 31 6 0.000000252 0.000000661 0.000000403 32 1 0.000000274 -0.000000431 0.000000610 33 1 0.000000357 0.000000321 0.000000684 34 1 -0.000000029 -0.000000009 -0.000000136 35 1 0.000000053 0.000000440 0.000000068 36 1 -0.000000177 -0.000000346 -0.000000282 37 1 -0.000000205 -0.000000795 -0.000000330 38 1 -0.000000317 -0.000001193 -0.000000533 39 1 -0.000000366 -0.000000784 -0.000000634 40 1 -0.000000236 -0.000000381 -0.000000453 41 1 0.000000040 0.000000399 0.000000024 42 1 0.000000248 0.000001147 0.000000393 43 1 0.000000299 0.000001086 0.000000500 44 1 0.000000232 0.000000238 0.000000468 45 1 0.000000156 -0.000000088 0.000000238 46 1 -0.000000179 0.000000394 -0.000000371 47 1 -0.000000165 0.000000559 -0.000000377 48 1 -0.000000078 0.000000689 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000041 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= 3.27D-11 DEPred=-8.47D-12 R=-3.87D+00 Trust test=-3.87D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00241 0.00318 0.00390 0.00553 Eigenvalues --- 0.00802 0.00942 0.01308 0.01476 0.01636 Eigenvalues --- 0.01795 0.01912 0.02045 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02254 0.02258 0.02275 0.02292 0.02426 Eigenvalues --- 0.02459 0.02491 0.03104 0.04604 0.04705 Eigenvalues --- 0.04913 0.05166 0.05486 0.05549 0.05588 Eigenvalues --- 0.05925 0.06008 0.06201 0.06637 0.07289 Eigenvalues --- 0.07335 0.08455 0.08659 0.09833 0.12571 Eigenvalues --- 0.15105 0.15458 0.15712 0.15939 0.15950 Eigenvalues --- 0.15994 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16022 0.16118 0.16206 0.16889 0.18522 Eigenvalues --- 0.19226 0.19311 0.20787 0.21779 0.22037 Eigenvalues --- 0.22234 0.22663 0.22984 0.23376 0.23706 Eigenvalues --- 0.23982 0.24503 0.24682 0.24802 0.24981 Eigenvalues --- 0.25036 0.25177 0.25814 0.26102 0.27016 Eigenvalues --- 0.27132 0.28518 0.29368 0.29676 0.31031 Eigenvalues --- 0.32433 0.33507 0.34448 0.34478 0.34530 Eigenvalues --- 0.34649 0.34692 0.34819 0.34867 0.35346 Eigenvalues --- 0.35414 0.35441 0.35457 0.35499 0.35519 Eigenvalues --- 0.35713 0.35959 0.36025 0.36436 0.36655 Eigenvalues --- 0.39304 0.40548 0.40889 0.41842 0.42329 Eigenvalues --- 0.43211 0.44020 0.45353 0.45697 0.46490 Eigenvalues --- 0.46762 0.46863 0.46979 0.47425 0.47562 Eigenvalues --- 0.47929 0.48246 0.49309 0.51232 0.52215 Eigenvalues --- 0.52446 0.53865 0.54344 0.56344 0.59281 Eigenvalues --- 0.63919 0.67862 1.26092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.02703003D-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= 2.13681961D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26631 D6 -0.83813 -0.00000 0.00000 0.00001 0.00001 -0.83812 D7 -2.93648 -0.00000 0.00000 0.00001 0.00001 -2.93647 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00003 -0.00003 -1.56634 D15 2.57044 -0.00000 0.00000 -0.00003 -0.00003 2.57041 D16 0.53114 -0.00000 0.00000 -0.00003 -0.00003 0.53111 D17 1.54007 -0.00000 0.00000 -0.00003 -0.00003 1.54004 D18 -0.60636 -0.00000 0.00000 -0.00003 -0.00003 -0.60639 D19 -2.64566 -0.00000 0.00000 -0.00003 -0.00003 -2.64569 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00001 0.00001 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91815 -0.00000 0.00000 -0.00001 -0.00001 0.91813 D31 3.03379 -0.00000 0.00000 -0.00001 -0.00001 3.03378 D32 -1.13545 -0.00000 0.00000 -0.00001 -0.00001 -1.13546 D33 3.04831 -0.00000 0.00000 -0.00001 -0.00001 3.04830 D34 -1.11923 -0.00000 0.00000 -0.00001 -0.00001 -1.11924 D35 0.99472 -0.00000 0.00000 -0.00001 -0.00001 0.99471 D36 -1.14767 -0.00000 0.00000 -0.00001 -0.00001 -1.14767 D37 0.96798 0.00000 0.00000 -0.00001 -0.00001 0.96798 D38 3.08193 -0.00000 0.00000 -0.00001 -0.00001 3.08192 D39 -1.05376 -0.00000 0.00000 -0.00000 -0.00000 -1.05377 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01136 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00674 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 0.00000 0.00000 -1.13312 D58 0.96225 -0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 -0.00000 0.00000 0.00000 0.00000 3.05315 D60 3.08550 0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 0.00000 0.00000 0.00000 0.00000 0.98859 D63 2.36132 0.00000 0.00000 0.00000 0.00000 2.36133 D64 -0.80828 0.00000 0.00000 -0.00000 -0.00000 -0.80828 D65 -1.77117 0.00000 0.00000 0.00000 0.00000 -1.77116 D66 1.34241 -0.00000 0.00000 -0.00000 -0.00000 1.34241 D67 0.30103 0.00000 0.00000 0.00000 0.00000 0.30103 D68 -2.86858 -0.00000 0.00000 -0.00000 -0.00000 -2.86858 D69 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D70 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 0.00000 0.00000 3.10316 D72 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02291 D73 2.86902 0.00000 0.00000 0.00003 0.00003 2.86905 D74 -0.27416 0.00000 0.00000 0.00003 0.00003 -0.27413 D75 -0.28888 0.00000 0.00000 0.00003 0.00003 -0.28886 D76 2.85112 0.00000 0.00000 0.00003 0.00003 2.85114 D77 3.12941 -0.00000 0.00000 0.00000 0.00000 3.12941 D78 -0.03135 0.00000 0.00000 0.00000 0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 0.00000 0.00000 -0.01061 D80 3.11181 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D82 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D83 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 -0.00000 -0.00000 -3.11635 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 -0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.450363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977469 6.695200 2 9 0 -2.003129 10.812774 2.790484 3 9 0 2.382330 9.359607 -0.049473 4 8 0 1.084526 8.430862 4.470820 5 7 0 1.112614 11.208238 5.094551 6 7 0 2.114110 10.936113 5.958501 7 7 0 2.699052 12.629206 4.575604 8 7 0 -0.487527 7.380565 6.491539 9 7 0 3.764025 4.202896 11.977350 10 6 0 3.038407 11.812933 5.606714 11 6 0 1.479376 12.215150 4.279687 12 6 0 -0.110891 10.438696 5.110343 13 6 0 -0.054234 9.196525 4.177880 14 6 0 -1.351268 8.341300 4.376555 15 6 0 -1.364432 7.115306 3.453926 16 6 0 -1.472843 7.893726 5.807510 17 6 0 -2.182967 7.278229 8.052159 18 6 0 -0.862867 7.032153 7.771472 19 6 0 2.980637 4.685574 11.266065 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109520 6.367882 10.064135 22 6 0 0.820627 5.792437 10.914125 23 6 0 2.016766 5.277908 10.392549 24 6 0 2.266468 5.349274 9.015130 25 6 0 1.326692 5.924098 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183166 9.291828 1.968383 28 6 0 1.294972 9.718855 0.653791 29 6 0 0.327560 10.500699 0.041341 30 6 0 -0.791202 10.863456 0.784794 31 6 0 -0.900690 10.436256 2.098347 32 1 0 3.989764 11.868482 6.118747 33 1 0 0.834772 12.611491 3.507595 34 1 0 0.911036 7.992850 5.326940 35 1 0 -2.211548 8.973730 4.140464 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019398 6.782776 10.485356 38 1 0 0.631878 5.746138 11.981242 39 1 0 3.191863 4.952040 8.611902 40 1 0 1.515562 5.972994 7.107182 41 1 0 1.958831 8.682243 2.414585 42 1 0 0.449143 10.815758 -0.988883 43 1 0 -1.580380 11.473007 0.358540 44 1 0 -0.939874 11.090016 4.828550 45 1 0 -0.258187 10.114535 6.141986 46 1 0 -0.481614 6.497547 3.633680 47 1 0 -2.257026 6.511274 3.636152 48 1 0 -1.367285 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717330 5.423035 0.000000 4 O 4.642177 4.246251 4.793737 0.000000 5 N 5.442847 3.895250 5.611648 2.846690 0.000000 6 N 5.923748 5.196461 6.217159 3.090230 1.350354 7 N 7.629523 5.347577 5.672912 4.499307 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377568 9 N 9.350106 12.702326 13.158466 9.022384 10.172400 10 C 7.206462 5.860764 6.200137 4.067715 2.082461 11 C 6.598682 4.038839 5.264131 3.809629 1.346250 12 C 4.088244 3.016994 5.831320 2.422686 1.445479 13 C 4.036572 2.887096 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716193 3.810428 5.599011 2.960094 5.057617 16 C 1.738015 4.231370 7.163478 2.935199 4.263671 17 C 1.715054 6.341181 9.529455 4.983077 5.920580 18 C 2.543572 6.356378 8.781545 4.079587 5.339300 19 C 8.190033 11.585163 12.257486 7.987351 9.171818 20 C 3.983392 7.641380 9.480793 4.757585 6.050835 21 C 4.700281 8.732057 10.837195 6.080033 7.044105 22 C 6.074745 9.958460 11.634608 6.967575 7.955099 23 C 6.765589 10.226715 11.217385 6.773261 8.003442 24 C 6.297204 9.318021 9.912781 5.616398 7.143513 25 C 4.981809 7.997851 8.974256 4.478130 6.119556 26 C 5.266008 2.375623 3.626511 2.358306 3.022822 27 C 6.424583 3.625135 2.348262 2.648241 3.667496 28 C 7.594472 4.079165 1.343870 4.033972 4.687416 29 C 7.840894 3.617635 2.352110 4.947475 5.162543 30 C 6.927193 2.343956 3.609553 4.798193 4.724129 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989813 6.935894 6.850200 4.793047 3.124563 33 H 6.787571 3.435595 5.061859 4.297423 2.136527 34 H 4.110211 4.783089 5.739212 0.977187 3.230070 35 H 2.843673 2.290845 6.229622 3.356776 4.117446 36 H 2.449403 7.251534 10.609173 6.046983 6.844220 37 H 4.424573 8.741835 11.366374 6.581590 7.293214 38 H 6.771749 10.820541 12.683034 7.988684 8.802963 39 H 7.122531 9.758333 9.751995 5.804449 7.472285 40 H 4.925500 7.378248 7.964807 3.630057 5.623240 41 H 6.562141 4.514155 2.590320 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132080 43 H 7.368068 2.555185 4.509547 5.767774 5.454550 44 H 4.155998 2.315402 6.150322 3.361140 2.073027 45 H 3.492622 3.842516 6.773213 2.725881 2.042646 46 H 4.210567 4.652652 5.473498 2.625130 5.183272 47 H 3.465304 4.391187 6.574227 3.943027 5.961784 48 H 4.611165 3.470750 4.882384 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432209 0.000000 9 N 9.180685 11.265998 7.633309 0.000000 10 C 1.321701 1.358178 5.732452 9.951090 0.000000 11 C 2.203915 1.321597 5.668704 11.343274 2.086470 12 C 2.432576 3.602784 3.376643 10.052659 3.471741 13 C 3.301287 4.418378 2.972956 10.017343 4.295531 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742100 6.940688 3.172761 10.364939 6.788754 16 C 4.705863 6.430168 1.304637 8.894602 5.979287 17 C 6.019002 8.034519 2.306626 7.760896 7.335291 18 C 5.233561 7.363955 1.378586 6.863107 6.539264 19 C 8.245626 10.389555 6.487468 1.163013 9.101146 20 C 5.623007 7.863523 2.462836 5.393642 6.844602 21 C 6.532189 8.787275 3.732540 4.832382 7.708867 22 C 7.258699 9.510348 4.877774 3.510083 8.326676 23 C 7.189266 9.399146 5.090238 2.592327 8.164222 24 C 6.370162 8.537794 4.251957 3.511639 7.347930 25 C 5.536002 7.732267 2.870936 4.834363 6.648130 26 C 4.037264 4.386130 4.430074 11.353620 4.670810 27 C 4.414903 4.498178 5.186817 11.521175 4.799514 28 C 5.503877 5.081555 6.536376 12.835304 5.652979 29 C 6.196300 5.542027 7.211425 13.926232 6.328035 30 C 5.934085 5.447016 6.692510 13.798061 6.230435 31 C 4.923379 4.889168 5.367316 12.578118 5.451638 32 H 2.100731 2.150797 6.350316 9.650669 1.081825 33 H 3.232730 2.148604 6.165630 12.289091 3.146427 34 H 3.241767 5.025664 1.920198 8.168920 4.381439 35 H 5.086012 6.137250 3.322344 10.949206 6.145973 36 H 6.887748 8.923057 3.350449 7.716745 8.187711 37 H 6.896485 9.106743 4.073182 5.635864 8.097494 38 H 8.087414 10.319559 5.836202 3.491698 9.123158 39 H 6.634095 8.687545 4.891992 3.494972 7.491766 40 H 5.129354 7.219050 2.524408 5.648661 6.218951 41 H 4.202783 4.560312 4.929562 10.713064 4.599608 42 H 7.145120 6.270104 8.284601 14.927880 7.155455 43 H 6.730310 6.118330 7.453595 14.711014 6.999433 44 H 3.259953 3.959150 4.090254 10.984736 4.117629 45 H 2.517231 4.185974 2.765750 9.229146 3.746812 46 H 5.643000 6.971448 2.991173 9.638865 6.673585 47 H 6.639227 7.929336 3.469875 10.543114 7.748052 48 H 6.090174 6.953723 4.180072 11.327869 6.995309 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387391 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897247 3.919184 2.563630 1.534430 0.000000 16 C 5.452021 2.969482 2.522980 1.504239 2.481339 17 C 7.212315 4.789189 4.818859 3.915598 4.673359 18 C 6.673988 4.387666 4.272271 3.671221 4.347377 19 C 10.380645 8.974902 8.933168 8.921608 9.263517 20 C 7.389528 5.369217 5.285666 4.934195 5.478725 21 C 8.377050 6.411831 6.530870 6.146940 6.769660 22 C 9.257481 7.492618 7.598038 7.345314 7.885368 23 C 9.261814 7.685203 7.633263 7.544548 7.934293 24 C 8.377600 6.841155 6.601968 6.599743 6.872357 25 C 7.400256 5.642007 5.346224 5.237601 5.562118 26 C 3.316557 2.517995 1.524987 2.537873 2.998596 27 C 3.738405 3.586335 2.534190 3.623003 3.665288 28 C 4.405975 4.728159 3.809514 4.770663 4.657430 29 C 4.714827 5.088307 4.354032 5.125968 5.096024 30 C 4.381424 4.399275 3.851600 4.424443 4.636970 31 C 3.686111 3.113825 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221134 6.633467 7.639461 33 H 1.081077 2.860790 3.591881 4.875285 5.920087 34 H 4.387204 2.659588 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154687 36 H 8.130628 5.747299 5.878159 4.951789 5.672469 37 H 8.617708 6.563680 6.822168 6.313207 7.047739 38 H 10.093578 8.353506 8.559695 8.276412 8.864253 39 H 8.628642 7.298800 6.943583 7.075683 7.214170 40 H 6.852776 5.155114 4.629926 4.613449 4.790148 41 H 4.023669 3.825701 2.725092 3.862943 3.818324 42 H 5.547748 6.136479 5.437899 6.176759 6.059782 43 H 5.028745 5.080239 4.700941 5.099463 5.349542 44 H 2.723958 1.091256 2.189301 2.815845 4.227074 45 H 3.301494 1.091358 2.177625 2.730556 4.176699 46 H 6.078962 4.225000 2.786268 2.169697 1.092385 47 H 6.849017 4.712089 3.515158 2.172001 1.093063 48 H 5.880946 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535881 1.469568 4.230631 0.000000 21 C 4.722892 3.029184 2.503016 3.718047 1.403015 22 C 5.979376 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944254 3.764506 2.453007 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297917 6.766873 27 C 4.873188 7.238629 6.555015 10.530687 7.372203 28 C 6.128027 8.531622 7.907973 11.865739 8.752137 29 C 6.579244 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737742 9.099774 31 C 4.533178 6.860412 6.616169 11.497048 7.771503 32 H 6.762813 7.931653 7.047667 8.894234 7.142128 33 H 5.733411 7.629122 7.224379 11.296848 8.087429 34 H 2.433855 4.184537 3.169449 7.105951 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648684 2.674499 3.408210 39 H 6.186890 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632282 13.934539 10.621398 43 H 6.520282 8.783567 8.671076 13.632543 9.877081 44 H 3.385068 5.144575 5.013279 9.890849 6.134814 45 H 2.553283 3.924050 3.538636 8.137554 4.486002 46 H 2.767198 4.798648 4.189569 8.574599 5.085536 47 H 2.690894 4.482725 4.394982 9.433021 5.580772 48 H 3.436289 5.707282 5.403939 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039569 9.081605 9.037363 7.929034 6.717918 27 C 8.704119 9.612672 9.368725 8.147019 7.061718 28 C 10.087427 10.996191 10.727834 9.484147 8.423174 29 C 10.850235 11.858679 11.716590 10.527366 9.385010 30 C 10.333492 11.441878 11.462635 10.367931 9.136647 31 C 8.979498 10.111672 10.193816 9.151511 7.888626 32 H 7.913711 8.364054 8.098999 7.338860 6.830109 33 H 9.102887 10.067591 10.128236 9.226186 8.169182 34 H 5.111073 6.005549 5.852687 4.735867 3.543502 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084778 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255298 9.049235 8.674143 7.400710 6.416703 42 H 11.927485 12.924912 12.753910 11.544063 10.423575 43 H 11.064551 12.225141 12.328830 11.279845 10.015878 44 H 7.099252 8.258203 8.572071 7.795139 6.558498 45 H 5.426118 6.528221 6.829031 6.110364 4.919285 46 H 6.442517 7.429528 7.308333 6.150650 4.920405 47 H 6.778740 7.934580 8.089215 7.123598 5.811793 48 H 7.832747 8.935559 8.935735 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385609 32 H 5.641984 5.633974 6.461312 7.226163 7.233171 33 H 3.159554 3.675693 4.089416 4.089942 3.621196 34 H 3.196341 3.611274 4.996481 5.879397 5.636407 35 H 2.764715 4.042673 5.000779 5.057817 4.104751 36 H 7.302341 8.314801 9.602633 10.032605 9.217938 37 H 8.342188 9.147975 10.518391 11.167574 10.526393 38 H 10.059779 10.636408 12.022202 12.855337 12.392440 39 H 8.152409 8.185656 9.468488 10.604073 10.586467 40 H 5.899029 6.126369 7.465011 8.475705 8.319277 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987088 4.052826 45 H 3.462660 4.491470 5.717443 6.140854 5.435485 46 H 3.324068 3.654136 4.734218 5.439199 5.222371 47 H 4.008188 4.727351 5.639126 5.959720 5.405587 48 H 2.666690 3.192148 3.927892 4.235056 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490872 0.000000 33 H 3.119207 4.162229 0.000000 34 H 4.435808 5.012589 4.964643 0.000000 35 H 2.833298 7.123866 4.786846 3.481433 0.000000 36 H 7.858161 8.734125 8.552682 5.226872 5.206686 37 H 9.148985 8.367998 9.279064 5.639159 6.817562 38 H 11.046157 9.117421 10.907656 7.028896 8.943166 39 H 9.447328 7.395245 9.501422 5.023910 8.084837 40 H 7.130737 6.469580 7.582226 2.759444 5.630024 41 H 3.369485 5.291278 4.230505 3.170954 4.522796 42 H 3.390732 8.010158 4.857127 6.933381 6.064862 43 H 2.136296 8.022648 4.128638 6.557716 4.576867 44 H 2.807658 5.154799 2.684992 3.642347 2.563061 45 H 4.106985 4.595863 3.790695 2.555959 3.020454 46 H 4.248094 7.417259 6.255324 2.653778 3.062839 47 H 4.428315 8.595659 6.840204 3.884643 2.513978 48 H 3.064998 7.890100 5.743599 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313135 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809947 10.094674 7.337677 5.436633 42 H 11.095402 12.250703 13.926902 11.579325 9.493992 43 H 9.730046 11.174317 13.144516 11.550554 9.240085 44 H 6.035834 7.110422 9.065784 8.310220 6.115982 45 H 4.829715 5.526746 7.346565 6.682416 4.607618 46 H 5.809673 6.878666 8.454956 6.376968 4.040926 47 H 5.372868 6.965418 8.864070 7.541863 5.154631 48 H 6.703383 8.112798 9.924996 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987246 4.531878 0.000000 45 H 4.567291 7.200092 6.086205 1.772392 0.000000 46 H 3.494976 6.393852 6.057147 4.767440 4.407281 47 H 4.896814 6.873346 5.984929 4.911372 4.822661 48 H 3.556669 5.131633 4.543201 4.416434 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498103896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000027 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2125 320. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000028 0.000000080 2 9 0.000000179 0.000000698 0.000000386 3 9 0.000000055 0.000000838 0.000000184 4 8 0.000000040 0.000000099 -0.000000347 5 7 0.000000073 -0.000000007 0.000000432 6 7 0.000000353 -0.000000277 0.000000697 7 7 0.000000081 -0.000000015 0.000000811 8 7 -0.000000068 -0.000000066 -0.000000281 9 7 -0.000000502 -0.000001423 -0.000000809 10 6 0.000000354 -0.000000390 0.000000376 11 6 0.000000490 0.000000197 0.000000693 12 6 0.000000353 0.000000060 0.000000251 13 6 0.000000203 0.000000375 0.000000254 14 6 0.000000091 0.000000114 -0.000000047 15 6 -0.000000188 0.000000539 -0.000000203 16 6 -0.000000153 0.000000043 -0.000000186 17 6 -0.000000129 -0.000000151 -0.000000434 18 6 -0.000000235 -0.000000427 0.000000095 19 6 -0.000000170 -0.000001403 -0.000000498 20 6 -0.000000204 -0.000000494 -0.000000449 21 6 -0.000000268 -0.000000759 -0.000000535 22 6 -0.000000315 -0.000000969 -0.000000523 23 6 -0.000000383 -0.000001005 -0.000000507 24 6 -0.000000429 -0.000000743 -0.000000744 25 6 -0.000000251 -0.000000568 -0.000000420 26 6 0.000000202 0.000000507 0.000000189 27 6 0.000000229 0.000000470 0.000000069 28 6 0.000000053 0.000000815 0.000000112 29 6 0.000000304 0.000000966 0.000000394 30 6 0.000000282 0.000000903 0.000000442 31 6 0.000000002 0.000000818 0.000000094 32 1 0.000000281 -0.000000445 0.000000625 33 1 0.000000393 0.000000309 0.000000770 34 1 -0.000000138 -0.000000108 0.000000211 35 1 0.000000077 0.000000567 0.000000047 36 1 -0.000000122 -0.000000377 -0.000000281 37 1 -0.000000178 -0.000000761 -0.000000300 38 1 -0.000000287 -0.000001185 -0.000000450 39 1 -0.000000307 -0.000000847 -0.000000605 40 1 -0.000000229 -0.000000434 -0.000000451 41 1 0.000000003 0.000000415 0.000000090 42 1 0.000000259 0.000001122 0.000000447 43 1 0.000000294 0.000001073 0.000000525 44 1 0.000000209 0.000000221 0.000000415 45 1 0.000000072 -0.000000004 0.000000376 46 1 -0.000000122 0.000000430 -0.000000354 47 1 -0.000000153 0.000000541 -0.000000394 48 1 -0.000000070 0.000000709 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001423 RMS 0.000000474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000063 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= -5.00D-12 DEPred=-1.45D-11 R= 3.45D-01 Trust test= 3.45D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00263 0.00304 0.00393 0.00492 Eigenvalues --- 0.00812 0.00944 0.01315 0.01468 0.01636 Eigenvalues --- 0.01795 0.01913 0.02045 0.02067 0.02078 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02214 0.02229 0.02234 Eigenvalues --- 0.02254 0.02259 0.02275 0.02296 0.02423 Eigenvalues --- 0.02460 0.02491 0.03103 0.04599 0.04709 Eigenvalues --- 0.04890 0.05161 0.05490 0.05558 0.05586 Eigenvalues --- 0.05841 0.06037 0.06208 0.06635 0.07287 Eigenvalues --- 0.07420 0.08448 0.08669 0.09829 0.12542 Eigenvalues --- 0.15070 0.15431 0.15779 0.15937 0.15949 Eigenvalues --- 0.15994 0.16002 0.16004 0.16011 0.16016 Eigenvalues --- 0.16024 0.16118 0.16200 0.16879 0.18632 Eigenvalues --- 0.19222 0.19304 0.20745 0.21762 0.22041 Eigenvalues --- 0.22295 0.22673 0.22983 0.23372 0.23702 Eigenvalues --- 0.23978 0.24524 0.24672 0.24803 0.24982 Eigenvalues --- 0.25039 0.25175 0.25809 0.26117 0.26989 Eigenvalues --- 0.27135 0.28570 0.29373 0.29681 0.31010 Eigenvalues --- 0.32465 0.33568 0.34444 0.34475 0.34530 Eigenvalues --- 0.34646 0.34693 0.34812 0.34847 0.35344 Eigenvalues --- 0.35414 0.35443 0.35458 0.35499 0.35518 Eigenvalues --- 0.35712 0.35957 0.36026 0.36431 0.36738 Eigenvalues --- 0.39299 0.40604 0.40953 0.41884 0.42320 Eigenvalues --- 0.43203 0.44208 0.45337 0.45564 0.46443 Eigenvalues --- 0.46766 0.46877 0.47079 0.47398 0.47557 Eigenvalues --- 0.47932 0.48261 0.49177 0.51277 0.52166 Eigenvalues --- 0.52546 0.53920 0.54317 0.56383 0.59228 Eigenvalues --- 0.63758 0.67863 1.26088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.09376181D-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= 2.15534185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 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0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.806405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977463 6.695196 2 9 0 -2.003127 10.812769 2.790486 3 9 0 2.382342 9.359623 -0.049468 4 8 0 1.084528 8.430850 4.470817 5 7 0 1.112611 11.208235 5.094552 6 7 0 2.114129 10.936096 5.958471 7 7 0 2.699020 12.629236 4.575611 8 7 0 -0.487528 7.380556 6.491536 9 7 0 3.764020 4.202898 11.977355 10 6 0 3.038409 11.812936 5.606687 11 6 0 1.479342 12.215176 4.279710 12 6 0 -0.110888 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115300 3.453920 16 6 0 -1.472843 7.893717 5.807505 17 6 0 -2.182967 7.278226 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980633 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109507 6.367917 10.064138 22 6 0 0.820640 5.792473 10.914130 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266448 5.349238 9.015128 25 6 0 1.326675 5.924062 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294981 9.718865 0.653795 29 6 0 0.327569 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989778 11.868480 6.118699 33 1 0 0.834716 12.611534 3.507645 34 1 0 0.911039 7.992840 5.326939 35 1 0 -2.211544 8.973723 4.140459 36 1 0 -2.733152 7.070300 8.958603 37 1 0 -1.019371 6.782840 10.485361 38 1 0 0.631903 5.746203 11.981251 39 1 0 3.191831 4.951977 8.611898 40 1 0 1.515531 5.972930 7.107175 41 1 0 1.958839 8.682247 2.414588 42 1 0 0.449154 10.815773 -0.988875 43 1 0 -1.580374 11.473011 0.358546 44 1 0 -0.939876 11.089999 4.828560 45 1 0 -0.258179 10.114519 6.141992 46 1 0 -0.481608 6.497542 3.633673 47 1 0 -2.257021 6.511266 3.636143 48 1 0 -1.367279 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846700 0.000000 6 N 5.923763 5.196455 6.217116 3.090218 1.350354 7 N 7.629519 5.347561 5.672919 4.499335 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206472 5.860751 6.200101 4.067721 2.082461 11 C 6.598671 4.038827 5.264159 3.809662 1.346250 12 C 4.088238 3.016998 5.831318 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716198 3.810428 5.599017 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341176 9.529458 4.983078 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757583 6.050833 21 C 4.700281 8.732040 10.837188 6.080021 7.044078 22 C 6.074745 9.958445 11.634601 6.967564 7.955075 23 C 6.765588 10.226710 11.217388 6.773259 8.003441 24 C 6.297202 9.318026 9.912795 5.616407 7.143536 25 C 4.981807 7.997858 8.974271 4.478142 6.119583 26 C 5.266008 2.375624 3.626511 2.358306 3.022817 27 C 6.424585 3.625135 2.348262 2.648241 3.667491 28 C 7.594474 4.079165 1.343870 4.033971 4.687409 29 C 7.840894 3.617635 2.352110 4.947475 5.162534 30 C 6.927191 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989829 6.935880 6.850146 4.793046 3.124563 33 H 6.787547 3.435582 5.061929 4.297468 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230078 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449404 7.251529 10.609176 6.046983 6.844216 37 H 4.424574 8.741808 11.366357 6.581570 7.293167 38 H 6.771749 10.820520 12.683021 7.988668 8.802926 39 H 7.122529 9.758346 9.752019 5.804467 7.472326 40 H 4.925497 7.378265 7.964834 3.630085 5.623292 41 H 6.562144 4.514155 2.590321 2.248488 3.778746 42 H 8.874428 4.505248 2.596165 5.991644 6.132070 43 H 7.368066 2.555185 4.509546 5.767774 5.454541 44 H 4.155983 2.315407 6.150325 3.361141 2.073025 45 H 3.492621 3.842524 6.773211 2.725881 2.042648 46 H 4.210572 4.652652 5.473504 2.625123 5.183274 47 H 3.465310 4.391187 6.574234 3.943023 5.961786 48 H 4.611168 3.470750 4.882391 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437865 6.432223 0.000000 9 N 9.180689 11.266020 7.633308 0.000000 10 C 1.321701 1.358179 5.732467 9.951110 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301276 4.418387 2.972955 10.017338 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742091 6.940698 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979298 17 C 6.019017 8.034518 2.306626 7.760895 7.335304 18 C 5.233573 7.363964 1.378587 6.863106 6.539280 19 C 8.245632 10.389576 6.487468 1.163013 9.101166 20 C 5.623017 7.863535 2.462835 5.393642 6.844619 21 C 6.532176 8.787256 3.732536 4.832382 7.708857 22 C 7.258686 9.510335 4.877771 3.510083 8.326669 23 C 7.189272 9.399165 5.090238 2.592327 8.164242 24 C 6.370191 8.537845 4.251959 3.511639 7.347978 25 C 5.536035 7.732318 2.870939 4.834363 6.648179 26 C 4.037241 4.386131 4.430074 11.353617 4.670792 27 C 4.414868 4.498186 5.186820 11.521175 4.799489 28 C 5.503839 5.081557 6.536378 12.835305 5.652947 29 C 6.196266 5.542018 7.211426 13.926231 6.328001 30 C 5.934061 5.447001 6.692510 13.798058 6.230408 31 C 4.923361 4.889158 5.367315 12.578114 5.451618 32 H 2.100731 2.150797 6.350333 9.650697 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241761 5.025688 1.920200 8.168917 4.381449 35 H 5.086013 6.137245 3.322344 10.949204 6.145971 36 H 6.887765 8.923054 3.350449 7.716742 8.187726 37 H 6.896454 9.106696 4.073175 5.635866 8.097462 38 H 8.087389 10.319526 5.836198 3.491699 9.123135 39 H 6.634139 8.687623 4.891995 3.494971 7.491835 40 H 5.129411 7.219132 2.524415 5.648661 6.219026 41 H 4.202744 4.560330 4.929565 10.713065 4.599585 42 H 7.145085 6.270092 8.284602 14.927879 7.155419 43 H 6.730289 6.118309 7.453594 14.711010 6.999406 44 H 3.259959 3.959141 4.090241 10.984720 4.117629 45 H 2.517243 4.185974 2.765743 9.229129 3.746820 46 H 5.642986 6.971464 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469876 10.543117 7.748053 48 H 6.090160 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387406 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897261 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789179 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974890 8.933164 8.921607 9.263519 20 C 7.389530 5.369205 5.285662 4.934194 5.478728 21 C 8.377021 6.411799 6.530854 6.146936 6.769666 22 C 9.257458 7.492589 7.598024 7.345310 7.885373 23 C 9.261821 7.685191 7.633258 7.544547 7.934296 24 C 8.377638 6.841161 6.601974 6.599745 6.872355 25 C 7.400295 5.642016 5.346233 5.237603 5.562116 26 C 3.316571 2.517995 1.524988 2.537874 2.998598 27 C 3.738432 3.586334 2.534190 3.623005 3.665293 28 C 4.405998 4.728158 3.809514 4.770665 4.657435 29 C 4.714838 5.088307 4.354032 5.125970 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636973 31 C 3.686112 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591906 4.875294 5.920110 34 H 4.387229 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747289 5.878157 4.951790 5.672474 37 H 8.617653 6.563633 6.822143 6.313199 7.047747 38 H 10.093538 8.353467 8.559675 8.276407 8.864261 39 H 8.628704 7.298818 6.943597 7.075687 7.214166 40 H 6.852846 5.155144 4.629949 4.613455 4.790139 41 H 4.023703 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136480 5.437900 6.176761 6.059786 43 H 5.028737 5.080242 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730560 4.176701 46 H 6.078982 4.224997 2.786266 2.169696 1.092385 47 H 6.849027 4.712088 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248256 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579246 8.992233 8.555867 12.917001 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533177 6.860409 6.616167 11.497044 7.771500 32 H 6.762826 7.931675 7.047690 8.894263 7.142153 33 H 5.733410 7.629100 7.224372 11.296855 8.087426 34 H 2.433858 4.184538 3.169449 7.105948 3.781330 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829287 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765560 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877077 44 H 3.385057 5.144556 5.013262 9.890832 6.134796 45 H 2.553283 3.924041 3.538624 8.137537 4.485986 46 H 2.767200 4.798654 4.189573 8.574603 5.085540 47 H 2.690895 4.482732 4.394987 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039555 9.081593 9.037360 7.929043 6.717928 27 C 8.704108 9.612662 9.368725 8.147030 7.061730 28 C 10.087417 10.996182 10.727834 9.484159 8.423187 29 C 10.850223 11.858668 11.716589 10.527376 9.385021 30 C 10.333477 11.441865 11.462632 10.367939 9.136656 31 C 8.979483 10.111659 10.193813 9.151519 7.888635 32 H 7.913710 8.364057 8.099027 7.338915 6.830164 33 H 9.102852 10.067563 10.128240 9.226222 8.169218 34 H 5.111061 6.005538 5.852684 4.735874 3.543513 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287840 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674144 7.400723 6.416718 42 H 11.927474 12.924901 12.753910 11.544074 10.423586 43 H 11.064536 12.225127 12.328826 11.279851 10.015886 44 H 7.099214 8.258169 8.572054 7.795139 6.558501 45 H 5.426082 6.528188 6.829013 6.110365 4.919291 46 H 6.442526 7.429537 7.308337 6.150648 4.920402 47 H 6.778752 7.934592 8.089218 7.123592 5.811785 48 H 7.832752 8.935564 8.935738 7.822559 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641959 5.633937 6.461265 7.226118 7.233136 33 H 3.159593 3.675754 4.089479 4.089988 3.621221 34 H 3.196342 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342165 9.147956 10.518372 11.167552 10.526368 38 H 10.059761 10.636392 12.022186 12.855320 12.392421 39 H 8.152427 8.185676 9.468509 10.604092 10.586483 40 H 5.899053 6.126395 7.465037 8.475728 8.319298 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987093 4.052831 45 H 3.462661 4.491469 5.717442 6.140855 5.435489 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008191 4.727356 5.639132 5.959725 5.405591 48 H 2.666693 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490848 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012595 4.964675 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734150 8.552655 5.226872 5.206688 37 H 9.148960 8.367976 9.278999 5.639140 6.817552 38 H 11.046137 9.117407 10.907608 7.028881 8.943159 39 H 9.447344 7.395321 9.501485 5.023925 8.084842 40 H 7.130757 6.469659 7.582295 2.759472 5.630031 41 H 3.369485 5.291241 4.230571 3.170955 4.522796 42 H 3.390732 8.010108 4.857171 6.933383 6.064861 43 H 2.136295 8.022615 4.128646 6.557717 4.576864 44 H 2.807662 5.154801 2.684970 3.642343 2.563054 45 H 4.106990 4.595874 3.790684 2.555955 3.020461 46 H 4.248094 7.417251 6.255357 2.653776 3.062839 47 H 4.428317 8.595657 6.840221 3.884643 2.513980 48 H 3.065000 7.890086 5.743629 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313152 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301819 4.959450 4.305411 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809929 10.094660 7.337700 5.436662 42 H 11.095403 12.250682 13.926885 11.579345 9.494015 43 H 9.730043 11.174292 13.144496 11.550569 9.240104 44 H 6.035815 7.110367 9.065739 8.310233 6.116004 45 H 4.829706 5.526695 7.346522 6.682429 4.607645 46 H 5.809679 6.878677 8.454967 6.376962 4.040915 47 H 5.372876 6.965437 8.864086 7.541850 5.154611 48 H 6.703388 8.112804 9.925002 8.087714 5.702598 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494980 6.393856 6.057148 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543204 4.416431 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496476842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000030 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3463 3388. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000000071 -0.000000124 2 9 0.000000249 0.000000684 0.000000398 3 9 0.000000139 0.000000787 0.000000154 4 8 0.000000026 0.000000092 0.000000071 5 7 0.000000241 -0.000000076 0.000000590 6 7 0.000000161 -0.000000195 0.000000415 7 7 0.000000586 -0.000000116 0.000000822 8 7 -0.000000053 -0.000000126 -0.000000234 9 7 -0.000000417 -0.000001484 -0.000000728 10 6 0.000000237 -0.000000160 0.000000564 11 6 0.000000318 0.000000103 0.000000603 12 6 0.000000122 0.000000139 0.000000343 13 6 0.000000011 0.000000205 0.000000058 14 6 -0.000000032 0.000000370 -0.000000065 15 6 -0.000000105 0.000000522 -0.000000277 16 6 -0.000000109 0.000000120 -0.000000104 17 6 -0.000000172 -0.000000250 -0.000000194 18 6 -0.000000161 -0.000000266 -0.000000353 19 6 -0.000000447 -0.000001216 -0.000000729 20 6 -0.000000203 -0.000000568 -0.000000380 21 6 -0.000000223 -0.000000807 -0.000000298 22 6 -0.000000309 -0.000001019 -0.000000473 23 6 -0.000000275 -0.000001060 -0.000000574 24 6 -0.000000249 -0.000000828 -0.000000476 25 6 -0.000000244 -0.000000544 -0.000000491 26 6 0.000000086 0.000000526 0.000000177 27 6 0.000000045 0.000000573 0.000000178 28 6 0.000000148 0.000000775 0.000000230 29 6 0.000000200 0.000000958 0.000000355 30 6 0.000000227 0.000000939 0.000000425 31 6 0.000000250 0.000000663 0.000000384 32 1 0.000000258 -0.000000451 0.000000615 33 1 0.000000340 0.000000324 0.000000692 34 1 -0.000000033 0.000000002 -0.000000149 35 1 0.000000054 0.000000439 0.000000075 36 1 -0.000000180 -0.000000337 -0.000000296 37 1 -0.000000186 -0.000000803 -0.000000322 38 1 -0.000000304 -0.000001195 -0.000000507 39 1 -0.000000344 -0.000000803 -0.000000632 40 1 -0.000000227 -0.000000397 -0.000000443 41 1 0.000000040 0.000000392 0.000000033 42 1 0.000000246 0.000001149 0.000000394 43 1 0.000000299 0.000001086 0.000000501 44 1 0.000000239 0.000000235 0.000000482 45 1 0.000000163 -0.000000098 0.000000241 46 1 -0.000000175 0.000000391 -0.000000369 47 1 -0.000000161 0.000000563 -0.000000378 48 1 -0.000000078 0.000000691 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000032 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 DE= -1.14D-11 DEPred=-1.81D-11 R= 6.29D-01 Trust test= 6.29D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00249 0.00316 0.00393 0.00535 Eigenvalues --- 0.00804 0.00943 0.01310 0.01474 0.01636 Eigenvalues --- 0.01795 0.01912 0.02045 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02254 0.02258 0.02275 0.02293 0.02425 Eigenvalues --- 0.02460 0.02491 0.03106 0.04605 0.04707 Eigenvalues --- 0.04907 0.05163 0.05488 0.05551 0.05588 Eigenvalues --- 0.05913 0.06022 0.06206 0.06635 0.07287 Eigenvalues --- 0.07344 0.08455 0.08657 0.09834 0.12563 Eigenvalues --- 0.15095 0.15462 0.15719 0.15938 0.15951 Eigenvalues --- 0.15994 0.16002 0.16003 0.16010 0.16017 Eigenvalues --- 0.16023 0.16119 0.16209 0.16896 0.18564 Eigenvalues --- 0.19234 0.19310 0.20757 0.21782 0.22038 Eigenvalues --- 0.22243 0.22665 0.22983 0.23373 0.23708 Eigenvalues --- 0.23982 0.24503 0.24682 0.24805 0.24986 Eigenvalues --- 0.25037 0.25175 0.25811 0.26115 0.27006 Eigenvalues --- 0.27139 0.28557 0.29371 0.29706 0.31038 Eigenvalues --- 0.32435 0.33544 0.34448 0.34478 0.34530 Eigenvalues --- 0.34649 0.34693 0.34819 0.34869 0.35345 Eigenvalues --- 0.35414 0.35442 0.35458 0.35499 0.35519 Eigenvalues --- 0.35713 0.35960 0.36030 0.36447 0.36651 Eigenvalues --- 0.39312 0.40560 0.40962 0.41875 0.42326 Eigenvalues --- 0.43208 0.44099 0.45346 0.45628 0.46469 Eigenvalues --- 0.46760 0.46883 0.46960 0.47449 0.47567 Eigenvalues --- 0.47932 0.48262 0.49292 0.51254 0.52185 Eigenvalues --- 0.52473 0.53865 0.54344 0.56369 0.59276 Eigenvalues --- 0.63898 0.67831 1.26108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.99649946D-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= 2.16817433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.017480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695199 2 9 0 -2.003129 10.812773 2.790484 3 9 0 2.382333 9.359611 -0.049472 4 8 0 1.084526 8.430859 4.470819 5 7 0 1.112613 11.208237 5.094551 6 7 0 2.114115 10.936108 5.958494 7 7 0 2.699045 12.629212 4.575606 8 7 0 -0.487527 7.380563 6.491538 9 7 0 3.764024 4.202897 11.977351 10 6 0 3.038407 11.812933 5.606707 11 6 0 1.479368 12.215155 4.279693 12 6 0 -0.110890 10.438692 5.110345 13 6 0 -0.054233 9.196523 4.177880 14 6 0 -1.351268 8.341297 4.376554 15 6 0 -1.364431 7.115305 3.453925 16 6 0 -1.472843 7.893724 5.807508 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980637 4.685575 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109517 6.367891 10.064135 22 6 0 0.820630 5.792446 10.914126 23 6 0 2.016765 5.277908 10.392550 24 6 0 2.266463 5.349266 9.015130 25 6 0 1.326688 5.924090 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183168 9.291829 1.968384 28 6 0 1.294974 9.718858 0.653792 29 6 0 0.327562 10.500702 0.041343 30 6 0 -0.791200 10.863458 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989768 11.868480 6.118735 33 1 0 0.834759 12.611501 3.507607 34 1 0 0.911036 7.992848 5.326940 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019392 6.782791 10.485357 38 1 0 0.631884 5.746153 11.981244 39 1 0 3.191856 4.952026 8.611901 40 1 0 1.515554 5.972979 7.107180 41 1 0 1.958833 8.682244 2.414586 42 1 0 0.449146 10.815762 -0.988881 43 1 0 -1.580379 11.473008 0.358542 44 1 0 -0.939875 11.090011 4.828552 45 1 0 -0.258185 10.114531 6.141987 46 1 0 -0.481613 6.497546 3.633678 47 1 0 -2.257025 6.511272 3.636149 48 1 0 -1.367284 7.422574 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895249 5.611646 2.846692 0.000000 6 N 5.923751 5.196460 6.217149 3.090227 1.350354 7 N 7.629522 5.347574 5.672913 4.499313 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702324 13.158467 9.022383 10.172399 10 C 7.206464 5.860761 6.200128 4.067716 2.082461 11 C 6.598679 4.038837 5.264137 3.809636 1.346250 12 C 4.088242 3.016995 5.831319 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716195 3.810428 5.599013 2.960093 5.057618 16 C 1.738015 4.231369 7.163479 2.935199 4.263671 17 C 1.715054 6.341180 9.529456 4.983077 5.920579 18 C 2.543572 6.356377 8.781546 4.079587 5.339299 19 C 8.190033 11.585162 12.257487 7.987351 9.171817 20 C 3.983392 7.641379 9.480794 4.757584 6.050834 21 C 4.700281 8.732053 10.837194 6.080030 7.044098 22 C 6.074745 9.958456 11.634606 6.967572 7.955092 23 C 6.765589 10.226714 11.217386 6.773260 8.003441 24 C 6.297204 9.318022 9.912784 5.616400 7.143517 25 C 4.981809 7.997853 8.974260 4.478133 6.119562 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033972 4.687414 29 C 7.840894 3.617635 2.352110 4.947475 5.162541 30 C 6.927193 2.343956 3.609552 4.798194 4.724127 31 C 5.606862 1.355061 4.068234 3.686640 3.691419 32 H 7.989816 6.935891 6.850186 4.793047 3.124563 33 H 6.787565 3.435593 5.061876 4.297433 2.136527 34 H 4.110212 4.783090 5.739213 0.977187 3.230072 35 H 2.843673 2.290844 6.229623 3.356775 4.117445 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741829 11.366370 6.581586 7.293203 38 H 6.771749 10.820536 12.683031 7.988680 8.802954 39 H 7.122531 9.758336 9.752001 5.804453 7.472294 40 H 4.925499 7.378252 7.964813 3.630063 5.623251 41 H 6.562142 4.514155 2.590321 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132077 43 H 7.368068 2.555185 4.509547 5.767774 5.454548 44 H 4.155994 2.315403 6.150323 3.361140 2.073027 45 H 3.492621 3.842518 6.773213 2.725881 2.042646 46 H 4.210569 4.652652 5.473500 2.625128 5.183273 47 H 3.465305 4.391187 6.574229 3.943026 5.961785 48 H 4.611166 3.470750 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432212 0.000000 9 N 9.180685 11.266002 7.633308 0.000000 10 C 1.321701 1.358178 5.732455 9.951094 0.000000 11 C 2.203915 1.321597 5.668706 11.343275 2.086470 12 C 2.432576 3.602784 3.376642 10.052656 3.471741 13 C 3.301284 4.418380 2.972956 10.017342 4.295530 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742098 6.940690 3.172762 10.364940 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.019005 8.034518 2.306626 7.760896 7.335293 18 C 5.233564 7.363957 1.378587 6.863107 6.539267 19 C 8.245626 10.389558 6.487468 1.163013 9.101149 20 C 5.623008 7.863525 2.462836 5.393642 6.844605 21 C 6.532185 8.787270 3.732539 4.832382 7.708864 22 C 7.258695 9.510344 4.877773 3.510083 8.326673 23 C 7.189266 9.399149 5.090238 2.592327 8.164226 24 C 6.370167 8.537804 4.251958 3.511639 7.347940 25 C 5.536009 7.732278 2.870936 4.834363 6.648141 26 C 4.037259 4.386130 4.430074 11.353619 4.670805 27 C 4.414895 4.498179 5.186818 11.521175 4.799508 28 C 5.503868 5.081555 6.536377 12.835304 5.652971 29 C 6.196292 5.542024 7.211426 13.926231 6.328026 30 C 5.934079 5.447013 6.692510 13.798060 6.230428 31 C 4.923375 4.889166 5.367316 12.578117 5.451633 32 H 2.100731 2.150797 6.350319 9.650674 1.081825 33 H 3.232730 2.148604 6.165631 12.289092 3.146427 34 H 3.241765 5.025669 1.920199 8.168919 4.381441 35 H 5.086012 6.137249 3.322344 10.949205 6.145972 36 H 6.887751 8.923055 3.350449 7.716745 8.187714 37 H 6.896477 9.106732 4.073181 5.635865 8.097486 38 H 8.087407 10.319551 5.836202 3.491699 9.123151 39 H 6.634104 8.687561 4.891992 3.494972 7.491781 40 H 5.129367 7.219068 2.524409 5.648661 6.218967 41 H 4.202773 4.560316 4.929563 10.713064 4.599601 42 H 7.145112 6.270100 8.284602 14.927879 7.155446 43 H 6.730305 6.118325 7.453595 14.711013 6.999427 44 H 3.259955 3.959148 4.090251 10.984732 4.117629 45 H 2.517234 4.185974 2.765748 9.229142 3.746814 46 H 5.642996 6.971452 2.991174 9.638866 6.673584 47 H 6.639226 7.929338 3.469875 10.543115 7.748052 48 H 6.090171 6.953725 4.180072 11.327869 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387395 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897250 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789186 4.818858 3.915598 4.673361 18 C 6.673988 4.387663 4.272270 3.671221 4.347378 19 C 10.380646 8.974899 8.933167 8.921608 9.263518 20 C 7.389528 5.369214 5.285665 4.934194 5.478726 21 C 8.377042 6.411823 6.530866 6.146939 6.769662 22 C 9.257475 7.492611 7.598035 7.345314 7.885369 23 C 9.261815 7.685200 7.633262 7.544548 7.934294 24 C 8.377608 6.841156 6.601969 6.599744 6.872357 25 C 7.400264 5.642008 5.346226 5.237601 5.562118 26 C 3.316560 2.517995 1.524987 2.537873 2.998596 27 C 3.738411 3.586335 2.534190 3.623004 3.665289 28 C 4.405980 4.728158 3.809514 4.770663 4.657432 29 C 4.714830 5.088307 4.354032 5.125969 5.096025 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591887 4.875287 5.920093 34 H 4.387210 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738531 2.169111 1.093521 2.154688 36 H 8.130625 5.747296 5.878158 4.951789 5.672470 37 H 8.617694 6.563669 6.822162 6.313205 7.047742 38 H 10.093568 8.353496 8.559690 8.276411 8.864256 39 H 8.628655 7.298804 6.943586 7.075683 7.214169 40 H 6.852792 5.155121 4.629931 4.613450 4.790146 41 H 4.023677 3.825700 2.725092 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176759 6.059783 43 H 5.028743 5.080240 4.700942 5.099463 5.349543 44 H 2.723955 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091359 2.177626 2.730557 4.176699 46 H 6.078967 4.224999 2.786267 2.169697 1.092385 47 H 6.849019 4.712089 3.515158 2.172001 1.093063 48 H 5.880950 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766873 27 C 4.873189 7.238630 6.555016 10.530687 7.372203 28 C 6.128028 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771502 32 H 6.762815 7.931657 7.047672 8.894239 7.142133 33 H 5.733411 7.629117 7.224377 11.296849 8.087428 34 H 2.433856 4.184537 3.169449 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742229 2.729809 4.583454 2.163039 38 H 6.867092 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034318 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385065 5.144570 5.013275 9.890845 6.134809 45 H 2.553283 3.924048 3.538632 8.137550 4.485997 46 H 2.767199 4.798650 4.189570 8.574600 5.085537 47 H 2.690895 4.482727 4.394984 9.433022 5.580774 48 H 3.436289 5.707283 5.403939 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081602 9.037362 7.929036 6.717920 27 C 8.704116 9.612669 9.368725 8.147021 7.061721 28 C 10.087425 10.996189 10.727834 9.484150 8.423177 29 C 10.850232 11.858676 11.716589 10.527368 9.385012 30 C 10.333488 11.441875 11.462634 10.367933 9.136649 31 C 8.979494 10.111669 10.193815 9.151513 7.888628 32 H 7.913710 8.364054 8.099004 7.338871 6.830120 33 H 9.102879 10.067584 10.128236 9.226193 8.169189 34 H 5.111070 6.005546 5.852686 4.735868 3.543505 35 H 6.804323 8.074476 8.403945 7.546633 6.171402 36 H 2.932412 4.252805 5.275471 5.287846 4.290947 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255296 9.049233 8.674143 7.400713 6.416707 42 H 11.927483 12.924909 12.753910 11.544066 10.423578 43 H 11.064547 12.225137 12.328829 11.279846 10.015879 44 H 7.099243 8.258195 8.572067 7.795139 6.558498 45 H 5.426109 6.528213 6.829026 6.110364 4.919286 46 H 6.442519 7.429531 7.308335 6.150650 4.920404 47 H 6.778743 7.934583 8.089216 7.123597 5.811792 48 H 7.832748 8.935560 8.935736 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641978 5.633964 6.461300 7.226152 7.233163 33 H 3.159563 3.675707 4.089431 4.089952 3.621202 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342183 9.147971 10.518387 11.167569 10.526387 38 H 10.059775 10.636404 12.022198 12.855333 12.392435 39 H 8.152413 8.185660 9.468492 10.604077 10.586470 40 H 5.899035 6.126375 7.465017 8.475710 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929832 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654137 4.734219 5.439200 5.222372 47 H 4.008189 4.727353 5.639128 5.959721 5.405588 48 H 2.666691 3.192150 3.927894 4.235057 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119212 4.162229 0.000000 34 H 4.435809 5.012590 4.964650 0.000000 35 H 2.833297 7.123865 4.786845 3.481434 0.000000 36 H 7.858160 8.734130 8.552675 5.226872 5.206687 37 H 9.148979 8.367993 9.279048 5.639154 6.817560 38 H 11.046152 9.117416 10.907644 7.028892 8.943164 39 H 9.447332 7.395261 9.501436 5.023913 8.084838 40 H 7.130741 6.469597 7.582242 2.759450 5.630026 41 H 3.369485 5.291268 4.230520 3.170954 4.522796 42 H 3.390732 8.010145 4.857137 6.933382 6.064862 43 H 2.136296 8.022640 4.128640 6.557717 4.576866 44 H 2.807659 5.154800 2.684987 3.642346 2.563059 45 H 4.106987 4.595866 3.790693 2.555958 3.020456 46 H 4.248094 7.417256 6.255332 2.653778 3.062839 47 H 4.428316 8.595658 6.840208 3.884643 2.513979 48 H 3.064998 7.890096 5.743607 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305411 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809943 10.094670 7.337682 5.436640 42 H 11.095402 12.250698 13.926898 11.579330 9.493997 43 H 9.730045 11.174311 13.144512 11.550557 9.240089 44 H 6.035829 7.110409 9.065773 8.310222 6.115987 45 H 4.829712 5.526734 7.346555 6.682418 4.607624 46 H 5.809675 6.878669 8.454959 6.376967 4.040924 47 H 5.372870 6.965422 8.864074 7.541860 5.154626 48 H 6.703384 8.112800 9.924998 8.087715 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987247 4.531879 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896815 6.873347 5.984930 4.911371 4.822661 48 H 3.556671 5.131634 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497897910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000023 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1634 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2849 2420. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 0.000000060 -0.000000030 2 9 0.000000221 0.000000686 0.000000369 3 9 0.000000092 0.000000821 0.000000161 4 8 -0.000000011 0.000000109 -0.000000206 5 7 0.000000259 0.000000080 0.000000462 6 7 0.000000247 -0.000000280 0.000000563 7 7 0.000000123 0.000000058 0.000000677 8 7 -0.000000156 -0.000000059 -0.000000255 9 7 -0.000000468 -0.000001444 -0.000000778 10 6 0.000000305 -0.000000461 0.000000560 11 6 0.000000350 0.000000105 0.000000680 12 6 0.000000310 0.000000085 0.000000294 13 6 0.000000154 0.000000342 0.000000186 14 6 0.000000045 0.000000202 -0.000000022 15 6 -0.000000161 0.000000530 -0.000000229 16 6 -0.000000080 0.000000040 -0.000000140 17 6 -0.000000108 -0.000000186 -0.000000360 18 6 -0.000000134 -0.000000392 -0.000000078 19 6 -0.000000298 -0.000001325 -0.000000606 20 6 -0.000000206 -0.000000512 -0.000000443 21 6 -0.000000226 -0.000000780 -0.000000472 22 6 -0.000000259 -0.000001001 -0.000000515 23 6 -0.000000372 -0.000001006 -0.000000542 24 6 -0.000000405 -0.000000766 -0.000000643 25 6 -0.000000239 -0.000000583 -0.000000409 26 6 0.000000191 0.000000506 0.000000175 27 6 0.000000143 0.000000502 0.000000140 28 6 0.000000115 0.000000772 0.000000174 29 6 0.000000268 0.000000982 0.000000344 30 6 0.000000221 0.000000928 0.000000467 31 6 0.000000080 0.000000759 0.000000213 32 1 0.000000336 -0.000000430 0.000000647 33 1 0.000000424 0.000000301 0.000000787 34 1 -0.000000091 -0.000000073 0.000000084 35 1 0.000000080 0.000000517 0.000000055 36 1 -0.000000157 -0.000000376 -0.000000248 37 1 -0.000000198 -0.000000761 -0.000000301 38 1 -0.000000290 -0.000001186 -0.000000479 39 1 -0.000000332 -0.000000829 -0.000000604 40 1 -0.000000232 -0.000000422 -0.000000442 41 1 0.000000006 0.000000418 0.000000062 42 1 0.000000259 0.000001133 0.000000417 43 1 0.000000296 0.000001078 0.000000513 44 1 0.000000228 0.000000213 0.000000435 45 1 0.000000097 -0.000000013 0.000000315 46 1 -0.000000144 0.000000421 -0.000000362 47 1 -0.000000156 0.000000543 -0.000000392 48 1 -0.000000073 0.000000697 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000040 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 76 DE= 2.82D-11 DEPred=-1.02D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00218 0.00261 0.00306 0.00394 0.00495 Eigenvalues --- 0.00811 0.00944 0.01314 0.01468 0.01636 Eigenvalues --- 0.01795 0.01913 0.02045 0.02067 0.02079 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02254 0.02259 0.02275 0.02295 0.02423 Eigenvalues --- 0.02461 0.02491 0.03105 0.04602 0.04711 Eigenvalues --- 0.04892 0.05160 0.05492 0.05557 0.05586 Eigenvalues --- 0.05846 0.06038 0.06206 0.06634 0.07291 Eigenvalues --- 0.07406 0.08450 0.08672 0.09834 0.12545 Eigenvalues --- 0.15075 0.15440 0.15771 0.15939 0.15951 Eigenvalues --- 0.15994 0.16002 0.16003 0.16010 0.16017 Eigenvalues --- 0.16023 0.16120 0.16205 0.16889 0.18631 Eigenvalues --- 0.19218 0.19309 0.20743 0.21768 0.22042 Eigenvalues --- 0.22291 0.22684 0.22982 0.23376 0.23698 Eigenvalues --- 0.23977 0.24506 0.24671 0.24805 0.24984 Eigenvalues --- 0.25041 0.25177 0.25808 0.26124 0.26985 Eigenvalues --- 0.27140 0.28598 0.29375 0.29699 0.31019 Eigenvalues --- 0.32457 0.33560 0.34444 0.34477 0.34531 Eigenvalues --- 0.34659 0.34691 0.34816 0.34856 0.35345 Eigenvalues --- 0.35414 0.35443 0.35458 0.35498 0.35519 Eigenvalues --- 0.35713 0.35957 0.36033 0.36443 0.36742 Eigenvalues --- 0.39304 0.40607 0.40962 0.41886 0.42321 Eigenvalues --- 0.43205 0.44173 0.45344 0.45601 0.46437 Eigenvalues --- 0.46764 0.46879 0.47083 0.47407 0.47559 Eigenvalues --- 0.47929 0.48255 0.49193 0.51276 0.52163 Eigenvalues --- 0.52527 0.53904 0.54294 0.56370 0.59252 Eigenvalues --- 0.63829 0.67859 1.26108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.18309688D-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= 2.18480858D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 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2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 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0.00000 3.14089 D30 0.91814 0.00000 0.00000 0.00001 0.00001 0.91815 D31 3.03379 0.00000 0.00000 0.00001 0.00001 3.03379 D32 -1.13545 0.00000 0.00000 0.00001 0.00001 -1.13545 D33 3.04830 0.00000 0.00000 0.00001 0.00001 3.04831 D34 -1.11923 0.00000 0.00000 0.00001 0.00001 -1.11923 D35 0.99471 0.00000 0.00000 0.00001 0.00001 0.99472 D36 -1.14767 0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08192 -0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 -0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 0.00000 0.00000 1.01136 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 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-0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.357483D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812770 2.790486 3 9 0 2.382341 9.359621 -0.049468 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208235 5.094551 6 7 0 2.114128 10.936097 5.958473 7 7 0 2.699022 12.629234 4.575610 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038409 11.812936 5.606689 11 6 0 1.479344 12.215174 4.279708 12 6 0 -0.110888 10.438684 5.110348 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115301 3.453921 16 6 0 -1.472843 7.893718 5.807505 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109508 6.367914 10.064138 22 6 0 0.820638 5.792470 10.914129 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266450 5.349242 9.015128 25 6 0 1.326676 5.924065 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291831 1.968386 28 6 0 1.294981 9.718864 0.653795 29 6 0 0.327568 10.500708 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989777 11.868480 6.118702 33 1 0 0.834719 12.611532 3.507641 34 1 0 0.911038 7.992841 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733152 7.070301 8.958603 37 1 0 -1.019374 6.782834 10.485360 38 1 0 0.631900 5.746196 11.981250 39 1 0 3.191834 4.951983 8.611898 40 1 0 1.515534 5.972936 7.107175 41 1 0 1.958838 8.682246 2.414588 42 1 0 0.449154 10.815772 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939876 11.090000 4.828560 45 1 0 -0.258179 10.114520 6.141991 46 1 0 -0.481609 6.497543 3.633674 47 1 0 -2.257021 6.511267 3.636144 48 1 0 -1.367280 7.422572 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846700 0.000000 6 N 5.923761 5.196455 6.217119 3.090219 1.350354 7 N 7.629519 5.347562 5.672919 4.499333 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206471 5.860752 6.200104 4.067721 2.082461 11 C 6.598671 4.038827 5.264158 3.809660 1.346250 12 C 4.088239 3.016997 5.831319 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008111 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341176 9.529458 4.983077 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257489 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757584 6.050833 21 C 4.700281 8.732042 10.837188 6.080022 7.044081 22 C 6.074745 9.958446 11.634602 6.967565 7.955077 23 C 6.765588 10.226710 11.217388 6.773259 8.003441 24 C 6.297203 9.318026 9.912794 5.616406 7.143534 25 C 4.981807 7.997857 8.974269 4.478141 6.119580 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033971 4.687409 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989828 6.935881 6.850150 4.793046 3.124563 33 H 6.787548 3.435583 5.061925 4.297465 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424573 8.741810 11.366358 6.581572 7.293172 38 H 6.771749 10.820522 12.683023 7.988670 8.802930 39 H 7.122529 9.758345 9.752017 5.804465 7.472322 40 H 4.925497 7.378264 7.964831 3.630082 5.623287 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155983 2.315406 6.150325 3.361141 2.073025 45 H 3.492620 3.842523 6.773211 2.725881 2.042647 46 H 4.210572 4.652652 5.473503 2.625123 5.183274 47 H 3.465310 4.391188 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180689 11.266019 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951109 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301276 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979297 17 C 6.019016 8.034518 2.306626 7.760895 7.335303 18 C 5.233573 7.363963 1.378587 6.863107 6.539279 19 C 8.245631 10.389575 6.487468 1.163013 9.101164 20 C 5.623016 7.863534 2.462835 5.393642 6.844618 21 C 6.532177 8.787258 3.732536 4.832382 7.708858 22 C 7.258688 9.510336 4.877771 3.510083 8.326671 23 C 7.189272 9.399163 5.090238 2.592327 8.164241 24 C 6.370188 8.537841 4.251959 3.511639 7.347974 25 C 5.536032 7.732314 2.870939 4.834363 6.648175 26 C 4.037242 4.386131 4.430074 11.353617 4.670793 27 C 4.414871 4.498186 5.186820 11.521175 4.799491 28 C 5.503841 5.081557 6.536378 12.835305 5.652949 29 C 6.196269 5.542018 7.211426 13.926231 6.328003 30 C 5.934062 5.447002 6.692510 13.798058 6.230409 31 C 4.923362 4.889158 5.367316 12.578114 5.451619 32 H 2.100731 2.150797 6.350332 9.650696 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241762 5.025687 1.920200 8.168917 4.381448 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887764 8.923054 3.350449 7.716743 8.187724 37 H 6.896458 9.106701 4.073176 5.635865 8.097466 38 H 8.087392 10.319530 5.836199 3.491699 9.123138 39 H 6.634135 8.687616 4.891995 3.494971 7.491829 40 H 5.129405 7.219125 2.524414 5.648661 6.219019 41 H 4.202747 4.560329 4.929565 10.713065 4.599586 42 H 7.145088 6.270093 8.284602 14.927879 7.155421 43 H 6.730291 6.118310 7.453594 14.711010 6.999408 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517242 4.185974 2.765744 9.229130 3.746819 46 H 5.642987 6.971463 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469875 10.543117 7.748052 48 H 6.090161 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789180 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377024 6.411802 6.530856 6.146936 6.769666 22 C 9.257460 7.492591 7.598025 7.345311 7.885373 23 C 9.261821 7.685192 7.633259 7.544547 7.934296 24 C 8.377635 6.841160 6.601973 6.599745 6.872355 25 C 7.400292 5.642015 5.346232 5.237603 5.562116 26 C 3.316570 2.517995 1.524988 2.537874 2.998598 27 C 3.738430 3.586334 2.534190 3.623005 3.665292 28 C 4.405996 4.728158 3.809514 4.770664 4.657435 29 C 4.714837 5.088307 4.354032 5.125969 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636973 31 C 3.686111 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591904 4.875293 5.920109 34 H 4.387227 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747290 5.878157 4.951790 5.672474 37 H 8.617658 6.563638 6.822145 6.313200 7.047747 38 H 10.093542 8.353470 8.559677 8.276407 8.864261 39 H 8.628699 7.298816 6.943596 7.075687 7.214166 40 H 6.852840 5.155141 4.629947 4.613454 4.790141 41 H 4.023701 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136480 5.437900 6.176760 6.059786 43 H 5.028737 5.080241 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730559 4.176700 46 H 6.078981 4.224997 2.786266 2.169696 1.092385 47 H 6.849026 4.712089 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579246 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533178 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931673 7.047688 8.894261 7.142151 33 H 5.733410 7.629102 7.224372 11.296855 8.087427 34 H 2.433858 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867089 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877078 44 H 3.385057 5.144557 5.013263 9.890833 6.134797 45 H 2.553283 3.924042 3.538625 8.137538 4.485987 46 H 2.767200 4.798654 4.189573 8.574602 5.085540 47 H 2.690895 4.482732 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081594 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061729 28 C 10.087418 10.996183 10.727834 9.484158 8.423186 29 C 10.850224 11.858669 11.716589 10.527375 9.385020 30 C 10.333479 11.441867 11.462632 10.367938 9.136655 31 C 8.979484 10.111660 10.193813 9.151518 7.888634 32 H 7.913712 8.364058 8.099025 7.338910 6.830159 33 H 9.102855 10.067565 10.128240 9.226219 8.169215 34 H 5.111062 6.005539 5.852684 4.735874 3.543512 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674144 7.400722 6.416716 42 H 11.927475 12.924902 12.753910 11.544073 10.423585 43 H 11.064537 12.225128 12.328826 11.279851 10.015885 44 H 7.099217 8.258172 8.572055 7.795139 6.558500 45 H 5.426085 6.528191 6.829014 6.110364 4.919289 46 H 6.442525 7.429536 7.308337 6.150648 4.920402 47 H 6.778751 7.934591 8.089217 7.123592 5.811786 48 H 7.832751 8.935563 8.935738 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641961 5.633939 6.461268 7.226121 7.233139 33 H 3.159590 3.675750 4.089475 4.089985 3.621219 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342167 9.147958 10.518374 11.167554 10.526371 38 H 10.059763 10.636394 12.022188 12.855322 12.392422 39 H 8.152425 8.185674 9.468507 10.604091 10.586482 40 H 5.899050 6.126393 7.465034 8.475726 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987093 4.052831 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008190 4.727355 5.639131 5.959724 5.405591 48 H 2.666692 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490849 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012594 4.964673 0.000000 35 H 2.833296 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734148 8.552656 5.226872 5.206688 37 H 9.148963 8.367980 9.279005 5.639142 6.817553 38 H 11.046139 9.117410 10.907612 7.028882 8.943159 39 H 9.447342 7.395314 9.501480 5.023923 8.084841 40 H 7.130755 6.469652 7.582289 2.759470 5.630030 41 H 3.369485 5.291244 4.230567 3.170955 4.522796 42 H 3.390732 8.010111 4.857168 6.933382 6.064861 43 H 2.136295 8.022617 4.128645 6.557717 4.576864 44 H 2.807662 5.154801 2.684972 3.642343 2.563055 45 H 4.106989 4.595873 3.790685 2.555955 3.020460 46 H 4.248094 7.417252 6.255355 2.653776 3.062839 47 H 4.428317 8.595657 6.840220 3.884643 2.513980 48 H 3.065000 7.890087 5.743627 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809931 10.094661 7.337697 5.436659 42 H 11.095403 12.250684 13.926886 11.579343 9.494012 43 H 9.730043 11.174294 13.144498 11.550568 9.240102 44 H 6.035816 7.110372 9.065743 8.310231 6.116002 45 H 4.829707 5.526699 7.346526 6.682427 4.607641 46 H 5.809679 6.878676 8.454966 6.376963 4.040917 47 H 5.372876 6.965435 8.864085 7.541852 5.154613 48 H 6.703388 8.112803 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494979 6.393855 6.057147 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543204 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496642374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000020 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2095 281. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3642 725. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000000080 -0.000000143 2 9 0.000000246 0.000000681 0.000000391 3 9 0.000000141 0.000000788 0.000000147 4 8 0.000000008 0.000000104 0.000000060 5 7 0.000000273 -0.000000074 0.000000583 6 7 0.000000149 -0.000000149 0.000000367 7 7 0.000000562 -0.000000044 0.000000739 8 7 -0.000000133 -0.000000110 -0.000000205 9 7 -0.000000473 -0.000001447 -0.000000783 10 6 0.000000227 -0.000000264 0.000000663 11 6 0.000000291 0.000000051 0.000000653 12 6 0.000000149 0.000000121 0.000000350 13 6 0.000000022 0.000000237 0.000000059 14 6 -0.000000033 0.000000380 -0.000000058 15 6 -0.000000097 0.000000520 -0.000000278 16 6 -0.000000018 0.000000091 -0.000000080 17 6 -0.000000140 -0.000000261 -0.000000179 18 6 -0.000000107 -0.000000271 -0.000000392 19 6 -0.000000166 -0.000001393 -0.000000469 20 6 -0.000000218 -0.000000568 -0.000000370 21 6 -0.000000233 -0.000000786 -0.000000380 22 6 -0.000000453 -0.000000956 -0.000000429 23 6 -0.000000376 -0.000001000 -0.000000650 24 6 -0.000000247 -0.000000802 -0.000000667 25 6 -0.000000306 -0.000000523 -0.000000490 26 6 0.000000100 0.000000515 0.000000178 27 6 0.000000034 0.000000572 0.000000187 28 6 0.000000152 0.000000763 0.000000250 29 6 0.000000205 0.000000966 0.000000332 30 6 0.000000211 0.000000944 0.000000433 31 6 0.000000251 0.000000665 0.000000394 32 1 0.000000275 -0.000000432 0.000000611 33 1 0.000000357 0.000000320 0.000000686 34 1 -0.000000032 -0.000000009 -0.000000137 35 1 0.000000050 0.000000442 0.000000069 36 1 -0.000000177 -0.000000342 -0.000000291 37 1 -0.000000182 -0.000000808 -0.000000320 38 1 -0.000000289 -0.000001214 -0.000000472 39 1 -0.000000306 -0.000000816 -0.000000616 40 1 -0.000000222 -0.000000391 -0.000000430 41 1 0.000000042 0.000000396 0.000000027 42 1 0.000000248 0.000001147 0.000000394 43 1 0.000000300 0.000001086 0.000000500 44 1 0.000000232 0.000000238 0.000000470 45 1 0.000000156 -0.000000088 0.000000240 46 1 -0.000000177 0.000000393 -0.000000370 47 1 -0.000000167 0.000000558 -0.000000376 48 1 -0.000000078 0.000000690 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000040 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= 0.00D+00 DEPred=-8.36D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00241 0.00318 0.00391 0.00552 Eigenvalues --- 0.00802 0.00942 0.01309 0.01476 0.01637 Eigenvalues --- 0.01795 0.01913 0.02045 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02259 0.02276 0.02292 0.02425 Eigenvalues --- 0.02462 0.02492 0.03105 0.04607 0.04708 Eigenvalues --- 0.04913 0.05168 0.05489 0.05549 0.05587 Eigenvalues --- 0.05925 0.06013 0.06202 0.06636 0.07293 Eigenvalues --- 0.07342 0.08455 0.08660 0.09837 0.12575 Eigenvalues --- 0.15107 0.15464 0.15727 0.15937 0.15954 Eigenvalues --- 0.15994 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16024 0.16116 0.16211 0.16902 0.18538 Eigenvalues --- 0.19244 0.19319 0.20794 0.21786 0.22037 Eigenvalues --- 0.22231 0.22661 0.22982 0.23377 0.23707 Eigenvalues --- 0.23978 0.24501 0.24681 0.24808 0.24981 Eigenvalues --- 0.25039 0.25179 0.25812 0.26128 0.27014 Eigenvalues --- 0.27143 0.28571 0.29371 0.29720 0.31044 Eigenvalues --- 0.32444 0.33496 0.34448 0.34480 0.34530 Eigenvalues --- 0.34652 0.34693 0.34821 0.34877 0.35346 Eigenvalues --- 0.35414 0.35446 0.35459 0.35498 0.35520 Eigenvalues --- 0.35713 0.35961 0.36038 0.36445 0.36671 Eigenvalues --- 0.39299 0.40540 0.41104 0.41993 0.42323 Eigenvalues --- 0.43214 0.44085 0.45354 0.45596 0.46433 Eigenvalues --- 0.46755 0.46847 0.46990 0.47428 0.47563 Eigenvalues --- 0.47929 0.48258 0.49296 0.51241 0.52176 Eigenvalues --- 0.52467 0.53859 0.54322 0.56348 0.59288 Eigenvalues --- 0.63964 0.67865 1.26160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.89042983D-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= 2.13623328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26631 D6 -0.83813 -0.00000 0.00000 0.00001 0.00001 -0.83812 D7 -2.93648 -0.00000 0.00000 0.00001 0.00001 -2.93647 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00003 -0.00003 -1.56634 D15 2.57044 -0.00000 0.00000 -0.00003 -0.00003 2.57041 D16 0.53114 -0.00000 0.00000 -0.00003 -0.00003 0.53111 D17 1.54007 -0.00000 0.00000 -0.00003 -0.00003 1.54004 D18 -0.60636 -0.00000 0.00000 -0.00003 -0.00003 -0.60639 D19 -2.64566 -0.00000 0.00000 -0.00003 -0.00003 -2.64569 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 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0.00000 0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.408082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977469 6.695200 2 9 0 -2.003129 10.812774 2.790484 3 9 0 2.382331 9.359607 -0.049473 4 8 0 1.084526 8.430862 4.470820 5 7 0 1.112614 11.208238 5.094551 6 7 0 2.114110 10.936113 5.958501 7 7 0 2.699051 12.629206 4.575604 8 7 0 -0.487527 7.380565 6.491539 9 7 0 3.764025 4.202895 11.977351 10 6 0 3.038407 11.812933 5.606713 11 6 0 1.479375 12.215150 4.279687 12 6 0 -0.110891 10.438696 5.110343 13 6 0 -0.054234 9.196525 4.177880 14 6 0 -1.351268 8.341299 4.376555 15 6 0 -1.364432 7.115306 3.453926 16 6 0 -1.472843 7.893726 5.807510 17 6 0 -2.182967 7.278229 8.052159 18 6 0 -0.862867 7.032153 7.771472 19 6 0 2.980638 4.685573 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109520 6.367883 10.064135 22 6 0 0.820627 5.792438 10.914125 23 6 0 2.016766 5.277908 10.392549 24 6 0 2.266467 5.349274 9.015130 25 6 0 1.326692 5.924098 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183166 9.291828 1.968383 28 6 0 1.294972 9.718855 0.653791 29 6 0 0.327560 10.500699 0.041341 30 6 0 -0.791202 10.863457 0.784794 31 6 0 -0.900690 10.436256 2.098347 32 1 0 3.989764 11.868482 6.118746 33 1 0 0.834772 12.611492 3.507595 34 1 0 0.911036 7.992850 5.326940 35 1 0 -2.211548 8.973730 4.140464 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019398 6.782777 10.485356 38 1 0 0.631878 5.746139 11.981242 39 1 0 3.191862 4.952039 8.611902 40 1 0 1.515561 5.972994 7.107182 41 1 0 1.958831 8.682243 2.414586 42 1 0 0.449144 10.815758 -0.988883 43 1 0 -1.580380 11.473007 0.358540 44 1 0 -0.939874 11.090015 4.828550 45 1 0 -0.258187 10.114535 6.141986 46 1 0 -0.481614 6.497547 3.633680 47 1 0 -2.257026 6.511274 3.636151 48 1 0 -1.367285 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717330 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442847 3.895250 5.611648 2.846690 0.000000 6 N 5.923748 5.196461 6.217159 3.090230 1.350354 7 N 7.629523 5.347577 5.672912 4.499307 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377568 9 N 9.350107 12.702326 13.158467 9.022384 10.172401 10 C 7.206462 5.860764 6.200136 4.067715 2.082461 11 C 6.598682 4.038839 5.264131 3.809629 1.346250 12 C 4.088244 3.016994 5.831320 2.422686 1.445479 13 C 4.036572 2.887096 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716193 3.810428 5.599011 2.960094 5.057617 16 C 1.738015 4.231370 7.163478 2.935199 4.263671 17 C 1.715054 6.341181 9.529455 4.983077 5.920580 18 C 2.543572 6.356378 8.781546 4.079587 5.339300 19 C 8.190033 11.585164 12.257487 7.987352 9.171819 20 C 3.983392 7.641380 9.480793 4.757585 6.050835 21 C 4.700281 8.732057 10.837195 6.080033 7.044105 22 C 6.074745 9.958460 11.634608 6.967575 7.955098 23 C 6.765589 10.226715 11.217386 6.773261 8.003442 24 C 6.297204 9.318021 9.912781 5.616398 7.143513 25 C 4.981809 7.997851 8.974256 4.478130 6.119557 26 C 5.266008 2.375623 3.626511 2.358306 3.022822 27 C 6.424583 3.625135 2.348262 2.648241 3.667496 28 C 7.594472 4.079165 1.343870 4.033972 4.687415 29 C 7.840894 3.617635 2.352110 4.947475 5.162543 30 C 6.927193 2.343956 3.609553 4.798193 4.724129 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989813 6.935894 6.850199 4.793047 3.124563 33 H 6.787570 3.435595 5.061860 4.297423 2.136527 34 H 4.110211 4.783089 5.739212 0.977187 3.230070 35 H 2.843673 2.290845 6.229622 3.356776 4.117446 36 H 2.449403 7.251534 10.609173 6.046983 6.844220 37 H 4.424573 8.741834 11.366373 6.581590 7.293213 38 H 6.771749 10.820541 12.683034 7.988684 8.802963 39 H 7.122531 9.758333 9.751996 5.804450 7.472286 40 H 4.925500 7.378248 7.964807 3.630057 5.623240 41 H 6.562141 4.514155 2.590320 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132079 43 H 7.368068 2.555185 4.509547 5.767774 5.454550 44 H 4.155998 2.315403 6.150323 3.361140 2.073027 45 H 3.492622 3.842516 6.773213 2.725881 2.042646 46 H 4.210567 4.652652 5.473498 2.625130 5.183272 47 H 3.465304 4.391187 6.574227 3.943027 5.961784 48 H 4.611165 3.470750 4.882384 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432209 0.000000 9 N 9.180686 11.265999 7.633309 0.000000 10 C 1.321701 1.358178 5.732453 9.951091 0.000000 11 C 2.203915 1.321597 5.668704 11.343274 2.086470 12 C 2.432576 3.602784 3.376643 10.052660 3.471741 13 C 3.301287 4.418378 2.972956 10.017344 4.295531 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742100 6.940688 3.172761 10.364939 6.788754 16 C 4.705863 6.430168 1.304637 8.894603 5.979287 17 C 6.019002 8.034519 2.306626 7.760896 7.335291 18 C 5.233561 7.363955 1.378586 6.863108 6.539265 19 C 8.245627 10.389555 6.487469 1.163013 9.101146 20 C 5.623007 7.863523 2.462836 5.393643 6.844602 21 C 6.532188 8.787275 3.732540 4.832383 7.708866 22 C 7.258698 9.510348 4.877774 3.510084 8.326676 23 C 7.189266 9.399146 5.090239 2.592328 8.164223 24 C 6.370162 8.537794 4.251957 3.511639 7.347931 25 C 5.536002 7.732267 2.870936 4.834364 6.648131 26 C 4.037264 4.386130 4.430074 11.353620 4.670810 27 C 4.414903 4.498177 5.186818 11.521176 4.799514 28 C 5.503876 5.081555 6.536376 12.835305 5.652979 29 C 6.196300 5.542026 7.211425 13.926232 6.328034 30 C 5.934085 5.447016 6.692510 13.798061 6.230435 31 C 4.923379 4.889168 5.367316 12.578118 5.451638 32 H 2.100731 2.150797 6.350316 9.650670 1.081825 33 H 3.232730 2.148604 6.165630 12.289092 3.146427 34 H 3.241767 5.025664 1.920198 8.168921 4.381440 35 H 5.086012 6.137250 3.322344 10.949206 6.145973 36 H 6.887748 8.923056 3.350449 7.716746 8.187711 37 H 6.896484 9.106743 4.073182 5.635865 8.097494 38 H 8.087414 10.319559 5.836203 3.491699 9.123157 39 H 6.634096 8.687546 4.891992 3.494972 7.491767 40 H 5.129355 7.219051 2.524408 5.648662 6.218952 41 H 4.202782 4.560312 4.929562 10.713065 4.599607 42 H 7.145120 6.270103 8.284601 14.927880 7.155455 43 H 6.730310 6.118330 7.453595 14.711014 6.999433 44 H 3.259953 3.959150 4.090253 10.984737 4.117629 45 H 2.517231 4.185974 2.765750 9.229147 3.746812 46 H 5.643000 6.971448 2.991173 9.638865 6.673585 47 H 6.639227 7.929336 3.469875 10.543115 7.748052 48 H 6.090174 6.953723 4.180071 11.327869 6.995308 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387391 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897247 3.919184 2.563630 1.534430 0.000000 16 C 5.452021 2.969482 2.522980 1.504239 2.481339 17 C 7.212315 4.789189 4.818859 3.915598 4.673359 18 C 6.673988 4.387665 4.272271 3.671221 4.347377 19 C 10.380645 8.974903 8.933169 8.921609 9.263517 20 C 7.389528 5.369217 5.285666 4.934194 5.478725 21 C 8.377049 6.411830 6.530870 6.146940 6.769660 22 C 9.257480 7.492617 7.598038 7.345314 7.885368 23 C 9.261814 7.685203 7.633263 7.544548 7.934294 24 C 8.377600 6.841155 6.601968 6.599743 6.872357 25 C 7.400256 5.642007 5.346225 5.237601 5.562118 26 C 3.316557 2.517995 1.524987 2.537873 2.998596 27 C 3.738405 3.586335 2.534190 3.623003 3.665288 28 C 4.405975 4.728159 3.809514 4.770663 4.657430 29 C 4.714827 5.088307 4.354032 5.125968 5.096024 30 C 4.381424 4.399276 3.851600 4.424443 4.636970 31 C 3.686111 3.113825 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221134 6.633467 7.639461 33 H 1.081077 2.860790 3.591881 4.875285 5.920087 34 H 4.387204 2.659588 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154687 36 H 8.130628 5.747299 5.878159 4.951789 5.672469 37 H 8.617707 6.563680 6.822168 6.313207 7.047739 38 H 10.093578 8.353505 8.559695 8.276412 8.864254 39 H 8.628643 7.298801 6.943583 7.075683 7.214170 40 H 6.852777 5.155115 4.629926 4.613449 4.790148 41 H 4.023669 3.825701 2.725092 3.862943 3.818324 42 H 5.547748 6.136479 5.437899 6.176759 6.059782 43 H 5.028744 5.080239 4.700942 5.099463 5.349542 44 H 2.723958 1.091256 2.189301 2.815845 4.227074 45 H 3.301494 1.091358 2.177625 2.730557 4.176699 46 H 6.078962 4.225000 2.786268 2.169697 1.092385 47 H 6.849017 4.712089 3.515158 2.172001 1.093063 48 H 5.880946 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469568 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425028 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297918 6.766873 27 C 4.873188 7.238629 6.555015 10.530688 7.372203 28 C 6.128027 8.531622 7.907973 11.865740 8.752137 29 C 6.579244 8.992233 8.555867 12.917003 9.551130 30 C 5.874658 8.222254 7.968544 12.737742 9.099773 31 C 4.533178 6.860412 6.616169 11.497048 7.771503 32 H 6.762813 7.931653 7.047668 8.894235 7.142128 33 H 5.733411 7.629122 7.224379 11.296849 8.087429 34 H 2.433855 4.184537 3.169449 7.105951 3.781332 35 H 2.119229 4.263437 4.332768 9.804146 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583455 2.163039 38 H 6.867092 5.070340 4.648684 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782713 4.034319 2.687010 4.593497 2.152080 41 H 4.889794 7.134983 6.275430 9.765560 6.905902 42 H 7.643511 10.058954 9.632282 13.934540 10.621398 43 H 6.520282 8.783567 8.671076 13.632544 9.877081 44 H 3.385068 5.144575 5.013279 9.890849 6.134813 45 H 2.553283 3.924050 3.538635 8.137555 4.486001 46 H 2.767198 4.798648 4.189569 8.574599 5.085536 47 H 2.690894 4.482725 4.394983 9.433022 5.580772 48 H 3.436289 5.707282 5.403939 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039569 9.081605 9.037363 7.929035 6.717918 27 C 8.704119 9.612671 9.368725 8.147019 7.061718 28 C 10.087427 10.996191 10.727834 9.484147 8.423174 29 C 10.850235 11.858679 11.716590 10.527366 9.385010 30 C 10.333491 11.441878 11.462635 10.367931 9.136647 31 C 8.979498 10.111672 10.193816 9.151511 7.888626 32 H 7.913711 8.364054 8.098999 7.338861 6.830110 33 H 9.102887 10.067591 10.128236 9.226186 8.169182 34 H 5.111073 6.005549 5.852687 4.735867 3.543503 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255298 9.049235 8.674143 7.400710 6.416704 42 H 11.927485 12.924912 12.753910 11.544063 10.423575 43 H 11.064551 12.225141 12.328830 11.279845 10.015878 44 H 7.099251 8.258203 8.572071 7.795139 6.558498 45 H 5.426117 6.528221 6.829030 6.110364 4.919285 46 H 6.442517 7.429528 7.308333 6.150650 4.920404 47 H 6.778740 7.934581 8.089215 7.123598 5.811793 48 H 7.832747 8.935559 8.935735 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385609 32 H 5.641983 5.633973 6.461311 7.226163 7.233171 33 H 3.159554 3.675693 4.089417 4.089942 3.621196 34 H 3.196342 3.611274 4.996482 5.879397 5.636407 35 H 2.764715 4.042673 5.000779 5.057817 4.104751 36 H 7.302341 8.314801 9.602633 10.032605 9.217938 37 H 8.342188 9.147975 10.518391 11.167573 10.526392 38 H 10.059779 10.636408 12.022202 12.855337 12.392440 39 H 8.152410 8.185656 9.468488 10.604073 10.586467 40 H 5.899030 6.126369 7.465012 8.475705 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987089 4.052826 45 H 3.462660 4.491470 5.717443 6.140854 5.435485 46 H 3.324068 3.654136 4.734218 5.439199 5.222371 47 H 4.008188 4.727351 5.639126 5.959720 5.405587 48 H 2.666690 3.192148 3.927892 4.235056 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490872 0.000000 33 H 3.119207 4.162229 0.000000 34 H 4.435808 5.012589 4.964643 0.000000 35 H 2.833298 7.123866 4.786846 3.481433 0.000000 36 H 7.858161 8.734125 8.552682 5.226872 5.206686 37 H 9.148985 8.367998 9.279063 5.639158 6.817562 38 H 11.046157 9.117420 10.907655 7.028896 8.943166 39 H 9.447328 7.395246 9.501423 5.023910 8.084837 40 H 7.130737 6.469581 7.582227 2.759444 5.630024 41 H 3.369485 5.291278 4.230505 3.170954 4.522796 42 H 3.390732 8.010157 4.857127 6.933381 6.064862 43 H 2.136296 8.022648 4.128638 6.557716 4.576867 44 H 2.807658 5.154799 2.684992 3.642347 2.563061 45 H 4.106986 4.595863 3.790695 2.555959 3.020454 46 H 4.248094 7.417259 6.255325 2.653778 3.062839 47 H 4.428315 8.595659 6.840204 3.884643 2.513978 48 H 3.064998 7.890099 5.743599 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313135 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305412 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809947 10.094674 7.337678 5.436633 42 H 11.095402 12.250703 13.926902 11.579326 9.493992 43 H 9.730046 11.174317 13.144516 11.550554 9.240085 44 H 6.035834 7.110421 9.065784 8.310220 6.115982 45 H 4.829715 5.526745 7.346565 6.682416 4.607619 46 H 5.809673 6.878666 8.454956 6.376968 4.040926 47 H 5.372868 6.965418 8.864070 7.541863 5.154630 48 H 6.703383 8.112798 9.924996 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987246 4.531878 0.000000 45 H 4.567291 7.200092 6.086205 1.772392 0.000000 46 H 3.494976 6.393852 6.057147 4.767440 4.407281 47 H 4.896814 6.873346 5.984929 4.911372 4.822661 48 H 3.556669 5.131633 4.543201 4.416434 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497779650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000027 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1331. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3144 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2419 2239. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 0.000000024 0.000000075 2 9 0.000000183 0.000000696 0.000000388 3 9 0.000000058 0.000000836 0.000000183 4 8 0.000000029 0.000000092 -0.000000325 5 7 0.000000071 -0.000000012 0.000000441 6 7 0.000000350 -0.000000274 0.000000682 7 7 0.000000094 -0.000000016 0.000000815 8 7 -0.000000070 -0.000000058 -0.000000304 9 7 -0.000000472 -0.000001441 -0.000000781 10 6 0.000000353 -0.000000385 0.000000383 11 6 0.000000484 0.000000194 0.000000688 12 6 0.000000352 0.000000064 0.000000255 13 6 0.000000201 0.000000367 0.000000249 14 6 0.000000087 0.000000124 -0.000000044 15 6 -0.000000187 0.000000540 -0.000000206 16 6 -0.000000149 0.000000050 -0.000000198 17 6 -0.000000152 -0.000000149 -0.000000420 18 6 -0.000000243 -0.000000419 0.000000081 19 6 -0.000000405 -0.000001259 -0.000000711 20 6 -0.000000189 -0.000000503 -0.000000437 21 6 -0.000000226 -0.000000786 -0.000000492 22 6 -0.000000153 -0.000001044 -0.000000566 23 6 -0.000000353 -0.000001021 -0.000000484 24 6 -0.000000434 -0.000000766 -0.000000555 25 6 -0.000000213 -0.000000592 -0.000000385 26 6 0.000000199 0.000000511 0.000000182 27 6 0.000000220 0.000000474 0.000000074 28 6 0.000000058 0.000000812 0.000000115 29 6 0.000000302 0.000000967 0.000000391 30 6 0.000000277 0.000000904 0.000000444 31 6 0.000000012 0.000000809 0.000000108 32 1 0.000000279 -0.000000445 0.000000625 33 1 0.000000391 0.000000310 0.000000768 34 1 -0.000000131 -0.000000099 0.000000191 35 1 0.000000080 0.000000563 0.000000049 36 1 -0.000000127 -0.000000378 -0.000000276 37 1 -0.000000191 -0.000000754 -0.000000297 38 1 -0.000000288 -0.000001179 -0.000000489 39 1 -0.000000342 -0.000000831 -0.000000600 40 1 -0.000000229 -0.000000431 -0.000000467 41 1 0.000000003 0.000000416 0.000000088 42 1 0.000000259 0.000001124 0.000000444 43 1 0.000000293 0.000001074 0.000000523 44 1 0.000000213 0.000000221 0.000000415 45 1 0.000000072 -0.000000004 0.000000372 46 1 -0.000000123 0.000000428 -0.000000355 47 1 -0.000000153 0.000000542 -0.000000394 48 1 -0.000000070 0.000000707 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000060 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= -4.27D-11 DEPred=-1.41D-11 R= 3.04D+00 Trust test= 3.04D+00 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00263 0.00304 0.00393 0.00493 Eigenvalues --- 0.00812 0.00944 0.01315 0.01469 0.01637 Eigenvalues --- 0.01795 0.01914 0.02045 0.02067 0.02078 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02214 0.02229 0.02234 Eigenvalues --- 0.02254 0.02260 0.02275 0.02295 0.02423 Eigenvalues --- 0.02463 0.02491 0.03103 0.04602 0.04711 Eigenvalues --- 0.04892 0.05162 0.05493 0.05558 0.05586 Eigenvalues --- 0.05840 0.06041 0.06209 0.06634 0.07295 Eigenvalues --- 0.07419 0.08448 0.08671 0.09833 0.12546 Eigenvalues --- 0.15074 0.15436 0.15785 0.15937 0.15951 Eigenvalues --- 0.15994 0.16002 0.16004 0.16011 0.16016 Eigenvalues --- 0.16022 0.16115 0.16205 0.16893 0.18638 Eigenvalues --- 0.19222 0.19315 0.20750 0.21769 0.22041 Eigenvalues --- 0.22290 0.22670 0.22983 0.23373 0.23704 Eigenvalues --- 0.23973 0.24511 0.24673 0.24808 0.24983 Eigenvalues --- 0.25041 0.25178 0.25807 0.26132 0.26982 Eigenvalues --- 0.27147 0.28615 0.29375 0.29728 0.31024 Eigenvalues --- 0.32478 0.33563 0.34443 0.34478 0.34530 Eigenvalues --- 0.34648 0.34694 0.34813 0.34856 0.35344 Eigenvalues --- 0.35414 0.35448 0.35460 0.35499 0.35520 Eigenvalues --- 0.35713 0.35960 0.36038 0.36438 0.36747 Eigenvalues --- 0.39300 0.40586 0.41004 0.41943 0.42324 Eigenvalues --- 0.43222 0.44221 0.45336 0.45608 0.46468 Eigenvalues --- 0.46765 0.46879 0.47092 0.47394 0.47557 Eigenvalues --- 0.47930 0.48265 0.49186 0.51287 0.52162 Eigenvalues --- 0.52566 0.53913 0.54305 0.56389 0.59239 Eigenvalues --- 0.63814 0.67868 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.71353636D-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= 2.15760510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.742916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977463 6.695196 2 9 0 -2.003127 10.812769 2.790486 3 9 0 2.382342 9.359622 -0.049468 4 8 0 1.084528 8.430850 4.470817 5 7 0 1.112611 11.208235 5.094552 6 7 0 2.114129 10.936096 5.958471 7 7 0 2.699021 12.629236 4.575611 8 7 0 -0.487528 7.380556 6.491536 9 7 0 3.764020 4.202898 11.977355 10 6 0 3.038409 11.812936 5.606687 11 6 0 1.479342 12.215176 4.279710 12 6 0 -0.110888 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115300 3.453920 16 6 0 -1.472843 7.893717 5.807505 17 6 0 -2.182967 7.278226 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980633 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109507 6.367917 10.064138 22 6 0 0.820640 5.792473 10.914130 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266449 5.349239 9.015128 25 6 0 1.326675 5.924062 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294981 9.718865 0.653795 29 6 0 0.327569 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989778 11.868480 6.118700 33 1 0 0.834716 12.611534 3.507645 34 1 0 0.911039 7.992840 5.326939 35 1 0 -2.211544 8.973723 4.140460 36 1 0 -2.733152 7.070300 8.958602 37 1 0 -1.019371 6.782840 10.485360 38 1 0 0.631903 5.746202 11.981251 39 1 0 3.191832 4.951977 8.611898 40 1 0 1.515532 5.972931 7.107175 41 1 0 1.958839 8.682247 2.414588 42 1 0 0.449154 10.815773 -0.988876 43 1 0 -1.580374 11.473012 0.358546 44 1 0 -0.939876 11.089999 4.828560 45 1 0 -0.258179 10.114519 6.141991 46 1 0 -0.481608 6.497543 3.633673 47 1 0 -2.257021 6.511266 3.636143 48 1 0 -1.367279 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846700 0.000000 6 N 5.923763 5.196455 6.217117 3.090219 1.350354 7 N 7.629519 5.347561 5.672919 4.499335 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206472 5.860751 6.200102 4.067721 2.082461 11 C 6.598671 4.038827 5.264159 3.809662 1.346250 12 C 4.088239 3.016998 5.831318 2.422687 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599017 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341176 9.529458 4.983078 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757584 6.050833 21 C 4.700281 8.732040 10.837188 6.080021 7.044079 22 C 6.074745 9.958445 11.634601 6.967564 7.955075 23 C 6.765588 10.226710 11.217389 6.773259 8.003441 24 C 6.297202 9.318026 9.912795 5.616407 7.143535 25 C 4.981807 7.997858 8.974271 4.478142 6.119582 26 C 5.266008 2.375624 3.626511 2.358306 3.022817 27 C 6.424585 3.625135 2.348262 2.648241 3.667491 28 C 7.594474 4.079165 1.343870 4.033972 4.687409 29 C 7.840894 3.617635 2.352110 4.947475 5.162534 30 C 6.927191 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989829 6.935880 6.850146 4.793046 3.124563 33 H 6.787547 3.435582 5.061929 4.297467 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230078 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449404 7.251529 10.609176 6.046983 6.844216 37 H 4.424574 8.741808 11.366357 6.581570 7.293168 38 H 6.771749 10.820520 12.683022 7.988668 8.802926 39 H 7.122529 9.758346 9.752019 5.804467 7.472325 40 H 4.925497 7.378265 7.964834 3.630085 5.623292 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132070 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155983 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842523 6.773211 2.725881 2.042648 46 H 4.210572 4.652651 5.473503 2.625123 5.183274 47 H 3.465310 4.391187 6.574234 3.943023 5.961786 48 H 4.611168 3.470750 4.882391 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180689 11.266020 7.633308 0.000000 10 C 1.321701 1.358179 5.732467 9.951110 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301276 4.418386 2.972955 10.017338 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742091 6.940698 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979298 17 C 6.019017 8.034518 2.306626 7.760895 7.335304 18 C 5.233573 7.363963 1.378587 6.863107 6.539280 19 C 8.245631 10.389576 6.487468 1.163013 9.101165 20 C 5.623016 7.863535 2.462835 5.393642 6.844619 21 C 6.532176 8.787256 3.732536 4.832383 7.708857 22 C 7.258686 9.510335 4.877771 3.510083 8.326669 23 C 7.189272 9.399164 5.090238 2.592328 8.164242 24 C 6.370190 8.537844 4.251959 3.511639 7.347977 25 C 5.536035 7.732317 2.870939 4.834363 6.648178 26 C 4.037241 4.386132 4.430074 11.353617 4.670792 27 C 4.414868 4.498187 5.186820 11.521175 4.799489 28 C 5.503839 5.081558 6.536378 12.835305 5.652947 29 C 6.196267 5.542018 7.211426 13.926231 6.328002 30 C 5.934061 5.447002 6.692510 13.798058 6.230408 31 C 4.923361 4.889158 5.367315 12.578114 5.451618 32 H 2.100731 2.150797 6.350333 9.650697 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241761 5.025688 1.920200 8.168917 4.381449 35 H 5.086013 6.137245 3.322344 10.949204 6.145971 36 H 6.887765 8.923054 3.350449 7.716743 8.187726 37 H 6.896455 9.106697 4.073176 5.635866 8.097462 38 H 8.087390 10.319527 5.836198 3.491699 9.123135 39 H 6.634138 8.687622 4.891995 3.494971 7.491834 40 H 5.129410 7.219132 2.524415 5.648661 6.219025 41 H 4.202744 4.560330 4.929565 10.713065 4.599585 42 H 7.145086 6.270092 8.284602 14.927879 7.155419 43 H 6.730290 6.118310 7.453594 14.711010 6.999407 44 H 3.259959 3.959141 4.090241 10.984720 4.117629 45 H 2.517243 4.185974 2.765743 9.229129 3.746820 46 H 5.642986 6.971464 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469876 10.543117 7.748052 48 H 6.090160 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387406 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897261 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789179 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974890 8.933164 8.921607 9.263519 20 C 7.389530 5.369205 5.285662 4.934194 5.478728 21 C 8.377022 6.411799 6.530854 6.146936 6.769666 22 C 9.257458 7.492589 7.598024 7.345310 7.885373 23 C 9.261821 7.685191 7.633258 7.544547 7.934296 24 C 8.377638 6.841160 6.601974 6.599745 6.872355 25 C 7.400295 5.642016 5.346233 5.237603 5.562116 26 C 3.316571 2.517995 1.524988 2.537874 2.998598 27 C 3.738432 3.586334 2.534190 3.623005 3.665292 28 C 4.405998 4.728158 3.809514 4.770665 4.657435 29 C 4.714838 5.088307 4.354032 5.125969 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636973 31 C 3.686112 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591906 4.875294 5.920110 34 H 4.387229 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747290 5.878157 4.951790 5.672474 37 H 8.617653 6.563634 6.822143 6.313199 7.047747 38 H 10.093538 8.353467 8.559675 8.276407 8.864261 39 H 8.628704 7.298818 6.943597 7.075687 7.214166 40 H 6.852846 5.155143 4.629949 4.613455 4.790140 41 H 4.023703 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136479 5.437900 6.176760 6.059786 43 H 5.028737 5.080242 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730560 4.176701 46 H 6.078982 4.224997 2.786266 2.169696 1.092385 47 H 6.849027 4.712088 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238631 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579246 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762826 7.931675 7.047690 8.894263 7.142153 33 H 5.733410 7.629101 7.224372 11.296855 8.087426 34 H 2.433858 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829287 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877077 44 H 3.385057 5.144557 5.013262 9.890832 6.134796 45 H 2.553283 3.924041 3.538624 8.137537 4.485986 46 H 2.767200 4.798654 4.189574 8.574603 5.085541 47 H 2.690895 4.482732 4.394987 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039555 9.081593 9.037361 7.929043 6.717928 27 C 8.704108 9.612662 9.368725 8.147030 7.061730 28 C 10.087417 10.996182 10.727834 9.484159 8.423187 29 C 10.850223 11.858668 11.716589 10.527376 9.385021 30 C 10.333477 11.441865 11.462632 10.367939 9.136656 31 C 8.979483 10.111659 10.193813 9.151518 7.888634 32 H 7.913710 8.364057 8.099027 7.338914 6.830163 33 H 9.102852 10.067563 10.128240 9.226222 8.169218 34 H 5.111061 6.005539 5.852684 4.735874 3.543513 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674144 7.400723 6.416717 42 H 11.927474 12.924902 12.753910 11.544074 10.423586 43 H 11.064536 12.225127 12.328826 11.279851 10.015885 44 H 7.099215 8.258169 8.572054 7.795139 6.558501 45 H 5.426082 6.528188 6.829013 6.110365 4.919290 46 H 6.442526 7.429537 7.308337 6.150648 4.920402 47 H 6.778752 7.934592 8.089218 7.123592 5.811785 48 H 7.832752 8.935564 8.935738 7.822560 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641959 5.633937 6.461266 7.226118 7.233137 33 H 3.159593 3.675754 4.089479 4.089988 3.621221 34 H 3.196342 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342165 9.147956 10.518372 11.167552 10.526369 38 H 10.059761 10.636393 12.022187 12.855320 12.392421 39 H 8.152426 8.185676 9.468509 10.604092 10.586483 40 H 5.899052 6.126395 7.465037 8.475727 8.319298 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052831 45 H 3.462661 4.491469 5.717442 6.140855 5.435489 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008191 4.727356 5.639132 5.959725 5.405591 48 H 2.666693 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490848 0.000000 33 H 3.119226 4.162229 0.000000 34 H 4.435809 5.012595 4.964675 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734150 8.552655 5.226872 5.206688 37 H 9.148960 8.367977 9.279000 5.639140 6.817552 38 H 11.046138 9.117407 10.907608 7.028881 8.943159 39 H 9.447344 7.395320 9.501485 5.023925 8.084842 40 H 7.130757 6.469658 7.582294 2.759472 5.630031 41 H 3.369485 5.291242 4.230570 3.170955 4.522796 42 H 3.390732 8.010108 4.857171 6.933383 6.064861 43 H 2.136295 8.022615 4.128646 6.557717 4.576864 44 H 2.807662 5.154801 2.684970 3.642343 2.563054 45 H 4.106990 4.595874 3.790684 2.555955 3.020460 46 H 4.248094 7.417251 6.255357 2.653776 3.062839 47 H 4.428317 8.595657 6.840221 3.884643 2.513980 48 H 3.065000 7.890086 5.743629 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313152 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809929 10.094660 7.337700 5.436661 42 H 11.095403 12.250682 13.926885 11.579345 9.494014 43 H 9.730043 11.174292 13.144496 11.550569 9.240103 44 H 6.035816 7.110368 9.065740 8.310233 6.116004 45 H 4.829706 5.526695 7.346522 6.682428 4.607644 46 H 5.809679 6.878677 8.454967 6.376963 4.040915 47 H 5.372876 6.965437 8.864086 7.541851 5.154611 48 H 6.703388 8.112804 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494980 6.393856 6.057148 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543204 4.416431 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496428855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000030 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2125 320. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 0.000000074 -0.000000127 2 9 0.000000246 0.000000686 0.000000396 3 9 0.000000139 0.000000787 0.000000154 4 8 0.000000028 0.000000098 0.000000064 5 7 0.000000252 -0.000000075 0.000000588 6 7 0.000000156 -0.000000194 0.000000412 7 7 0.000000585 -0.000000111 0.000000816 8 7 -0.000000061 -0.000000127 -0.000000225 9 7 -0.000000425 -0.000001479 -0.000000736 10 6 0.000000236 -0.000000166 0.000000570 11 6 0.000000311 0.000000100 0.000000607 12 6 0.000000121 0.000000139 0.000000344 13 6 0.000000010 0.000000209 0.000000057 14 6 -0.000000033 0.000000369 -0.000000064 15 6 -0.000000103 0.000000520 -0.000000276 16 6 -0.000000103 0.000000116 -0.000000094 17 6 -0.000000163 -0.000000252 -0.000000196 18 6 -0.000000153 -0.000000267 -0.000000357 19 6 -0.000000349 -0.000001276 -0.000000639 20 6 -0.000000206 -0.000000568 -0.000000379 21 6 -0.000000241 -0.000000794 -0.000000321 22 6 -0.000000392 -0.000000982 -0.000000442 23 6 -0.000000286 -0.000001055 -0.000000583 24 6 -0.000000237 -0.000000821 -0.000000573 25 6 -0.000000266 -0.000000531 -0.000000506 26 6 0.000000089 0.000000523 0.000000181 27 6 0.000000045 0.000000573 0.000000178 28 6 0.000000149 0.000000774 0.000000232 29 6 0.000000199 0.000000958 0.000000355 30 6 0.000000227 0.000000940 0.000000424 31 6 0.000000253 0.000000664 0.000000382 32 1 0.000000261 -0.000000450 0.000000615 33 1 0.000000342 0.000000323 0.000000692 34 1 -0.000000034 -0.000000002 -0.000000143 35 1 0.000000053 0.000000438 0.000000074 36 1 -0.000000178 -0.000000336 -0.000000298 37 1 -0.000000180 -0.000000806 -0.000000323 38 1 -0.000000300 -0.000001198 -0.000000493 39 1 -0.000000331 -0.000000810 -0.000000631 40 1 -0.000000227 -0.000000397 -0.000000435 41 1 0.000000041 0.000000391 0.000000033 42 1 0.000000246 0.000001149 0.000000395 43 1 0.000000299 0.000001086 0.000000502 44 1 0.000000238 0.000000234 0.000000482 45 1 0.000000164 -0.000000097 0.000000240 46 1 -0.000000176 0.000000391 -0.000000369 47 1 -0.000000161 0.000000563 -0.000000378 48 1 -0.000000078 0.000000691 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001479 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000032 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= 1.00D-11 DEPred=-1.74D-11 R=-5.74D-01 Trust test=-5.74D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00249 0.00316 0.00393 0.00534 Eigenvalues --- 0.00805 0.00944 0.01311 0.01475 0.01637 Eigenvalues --- 0.01795 0.01914 0.02045 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02260 0.02276 0.02292 0.02425 Eigenvalues --- 0.02463 0.02491 0.03107 0.04607 0.04709 Eigenvalues --- 0.04908 0.05164 0.05491 0.05551 0.05588 Eigenvalues --- 0.05912 0.06026 0.06206 0.06635 0.07291 Eigenvalues --- 0.07350 0.08455 0.08658 0.09837 0.12568 Eigenvalues --- 0.15098 0.15467 0.15728 0.15937 0.15954 Eigenvalues --- 0.15994 0.16002 0.16004 0.16010 0.16015 Eigenvalues --- 0.16024 0.16114 0.16213 0.16909 0.18573 Eigenvalues --- 0.19244 0.19316 0.20763 0.21790 0.22038 Eigenvalues --- 0.22241 0.22663 0.22985 0.23375 0.23709 Eigenvalues --- 0.23980 0.24497 0.24681 0.24810 0.24987 Eigenvalues --- 0.25040 0.25178 0.25810 0.26130 0.27004 Eigenvalues --- 0.27149 0.28604 0.29373 0.29752 0.31053 Eigenvalues --- 0.32448 0.33534 0.34447 0.34481 0.34530 Eigenvalues --- 0.34651 0.34694 0.34821 0.34879 0.35346 Eigenvalues --- 0.35414 0.35447 0.35459 0.35499 0.35521 Eigenvalues --- 0.35713 0.35962 0.36043 0.36454 0.36662 Eigenvalues --- 0.39317 0.40542 0.41042 0.41969 0.42326 Eigenvalues --- 0.43221 0.44137 0.45347 0.45605 0.46474 Eigenvalues --- 0.46759 0.46880 0.46976 0.47450 0.47567 Eigenvalues --- 0.47931 0.48271 0.49295 0.51263 0.52173 Eigenvalues --- 0.52492 0.53859 0.54333 0.56375 0.59284 Eigenvalues --- 0.63953 0.67833 1.26146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.92992702D-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= 2.17002982D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 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2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 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0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.890596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695199 2 9 0 -2.003129 10.812773 2.790484 3 9 0 2.382333 9.359612 -0.049472 4 8 0 1.084526 8.430859 4.470819 5 7 0 1.112613 11.208237 5.094551 6 7 0 2.114114 10.936108 5.958494 7 7 0 2.699045 12.629212 4.575606 8 7 0 -0.487527 7.380563 6.491538 9 7 0 3.764025 4.202897 11.977352 10 6 0 3.038407 11.812933 5.606708 11 6 0 1.479368 12.215155 4.279693 12 6 0 -0.110890 10.438692 5.110345 13 6 0 -0.054233 9.196523 4.177880 14 6 0 -1.351268 8.341297 4.376554 15 6 0 -1.364431 7.115305 3.453925 16 6 0 -1.472843 7.893724 5.807508 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980637 4.685575 11.266067 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109517 6.367891 10.064135 22 6 0 0.820630 5.792446 10.914126 23 6 0 2.016765 5.277908 10.392550 24 6 0 2.266463 5.349266 9.015130 25 6 0 1.326688 5.924090 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183168 9.291829 1.968384 28 6 0 1.294974 9.718858 0.653792 29 6 0 0.327562 10.500702 0.041343 30 6 0 -0.791200 10.863458 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989768 11.868480 6.118736 33 1 0 0.834759 12.611501 3.507607 34 1 0 0.911036 7.992848 5.326940 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019392 6.782792 10.485357 38 1 0 0.631884 5.746154 11.981244 39 1 0 3.191855 4.952025 8.611901 40 1 0 1.515554 5.972979 7.107180 41 1 0 1.958833 8.682244 2.414586 42 1 0 0.449146 10.815762 -0.988881 43 1 0 -1.580379 11.473008 0.358542 44 1 0 -0.939875 11.090011 4.828552 45 1 0 -0.258185 10.114531 6.141987 46 1 0 -0.481613 6.497546 3.633678 47 1 0 -2.257025 6.511272 3.636149 48 1 0 -1.367284 7.422574 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895249 5.611646 2.846692 0.000000 6 N 5.923751 5.196460 6.217149 3.090227 1.350354 7 N 7.629522 5.347574 5.672913 4.499313 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350107 12.702325 13.158467 9.022383 10.172399 10 C 7.206464 5.860761 6.200128 4.067716 2.082461 11 C 6.598679 4.038837 5.264137 3.809636 1.346250 12 C 4.088242 3.016995 5.831319 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716195 3.810428 5.599013 2.960093 5.057618 16 C 1.738015 4.231369 7.163479 2.935199 4.263671 17 C 1.715054 6.341180 9.529456 4.983077 5.920579 18 C 2.543572 6.356377 8.781546 4.079587 5.339299 19 C 8.190033 11.585162 12.257487 7.987351 9.171817 20 C 3.983391 7.641379 9.480794 4.757584 6.050834 21 C 4.700281 8.732053 10.837193 6.080030 7.044098 22 C 6.074745 9.958456 11.634606 6.967572 7.955092 23 C 6.765589 10.226714 11.217386 6.773260 8.003441 24 C 6.297204 9.318022 9.912784 5.616400 7.143517 25 C 4.981809 7.997853 8.974260 4.478133 6.119562 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033972 4.687414 29 C 7.840894 3.617635 2.352110 4.947475 5.162541 30 C 6.927193 2.343956 3.609552 4.798194 4.724127 31 C 5.606862 1.355061 4.068234 3.686640 3.691419 32 H 7.989816 6.935891 6.850186 4.793047 3.124563 33 H 6.787565 3.435593 5.061875 4.297433 2.136527 34 H 4.110212 4.783090 5.739213 0.977187 3.230072 35 H 2.843673 2.290844 6.229623 3.356775 4.117445 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741828 11.366370 6.581585 7.293202 38 H 6.771749 10.820536 12.683031 7.988680 8.802953 39 H 7.122531 9.758336 9.752001 5.804453 7.472294 40 H 4.925499 7.378252 7.964814 3.630063 5.623252 41 H 6.562142 4.514155 2.590321 2.248489 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132077 43 H 7.368068 2.555185 4.509547 5.767774 5.454548 44 H 4.155994 2.315404 6.150323 3.361140 2.073027 45 H 3.492621 3.842518 6.773213 2.725881 2.042646 46 H 4.210569 4.652652 5.473500 2.625128 5.183273 47 H 3.465306 4.391187 6.574229 3.943026 5.961785 48 H 4.611166 3.470750 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432212 0.000000 9 N 9.180685 11.266002 7.633309 0.000000 10 C 1.321701 1.358178 5.732455 9.951094 0.000000 11 C 2.203915 1.321597 5.668706 11.343275 2.086470 12 C 2.432576 3.602784 3.376642 10.052656 3.471741 13 C 3.301284 4.418380 2.972956 10.017342 4.295530 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742098 6.940690 3.172762 10.364940 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.019005 8.034518 2.306626 7.760896 7.335293 18 C 5.233563 7.363957 1.378587 6.863107 6.539267 19 C 8.245626 10.389558 6.487469 1.163013 9.101149 20 C 5.623008 7.863525 2.462836 5.393643 6.844605 21 C 6.532185 8.787270 3.732539 4.832383 7.708863 22 C 7.258694 9.510344 4.877773 3.510084 8.326673 23 C 7.189266 9.399149 5.090238 2.592328 8.164226 24 C 6.370168 8.537804 4.251958 3.511639 7.347940 25 C 5.536009 7.732278 2.870936 4.834363 6.648141 26 C 4.037259 4.386130 4.430074 11.353619 4.670805 27 C 4.414895 4.498179 5.186818 11.521175 4.799508 28 C 5.503867 5.081555 6.536377 12.835304 5.652971 29 C 6.196292 5.542024 7.211426 13.926232 6.328026 30 C 5.934079 5.447013 6.692510 13.798060 6.230428 31 C 4.923375 4.889166 5.367316 12.578117 5.451633 32 H 2.100731 2.150797 6.350319 9.650674 1.081825 33 H 3.232730 2.148604 6.165631 12.289093 3.146427 34 H 3.241765 5.025669 1.920199 8.168919 4.381441 35 H 5.086012 6.137249 3.322344 10.949206 6.145972 36 H 6.887751 8.923055 3.350449 7.716745 8.187714 37 H 6.896476 9.106731 4.073181 5.635865 8.097486 38 H 8.087407 10.319550 5.836202 3.491699 9.123151 39 H 6.634104 8.687562 4.891993 3.494972 7.491781 40 H 5.129367 7.219069 2.524410 5.648661 6.218968 41 H 4.202773 4.560316 4.929563 10.713064 4.599601 42 H 7.145112 6.270100 8.284602 14.927880 7.155446 43 H 6.730305 6.118325 7.453595 14.711013 6.999427 44 H 3.259955 3.959148 4.090250 10.984732 4.117629 45 H 2.517234 4.185974 2.765748 9.229142 3.746814 46 H 5.642996 6.971452 2.991174 9.638866 6.673584 47 H 6.639226 7.929338 3.469875 10.543116 7.748052 48 H 6.090171 6.953725 4.180072 11.327870 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387395 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897250 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789186 4.818858 3.915598 4.673361 18 C 6.673988 4.387663 4.272270 3.671221 4.347378 19 C 10.380646 8.974899 8.933167 8.921608 9.263518 20 C 7.389528 5.369214 5.285665 4.934194 5.478726 21 C 8.377042 6.411823 6.530866 6.146939 6.769662 22 C 9.257474 7.492610 7.598034 7.345314 7.885369 23 C 9.261815 7.685200 7.633262 7.544548 7.934294 24 C 8.377608 6.841156 6.601969 6.599744 6.872357 25 C 7.400264 5.642009 5.346226 5.237601 5.562118 26 C 3.316560 2.517995 1.524987 2.537873 2.998596 27 C 3.738411 3.586335 2.534190 3.623004 3.665289 28 C 4.405980 4.728158 3.809514 4.770663 4.657432 29 C 4.714830 5.088307 4.354032 5.125969 5.096025 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591887 4.875287 5.920093 34 H 4.387210 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738531 2.169111 1.093521 2.154688 36 H 8.130625 5.747296 5.878158 4.951789 5.672470 37 H 8.617694 6.563669 6.822162 6.313205 7.047742 38 H 10.093568 8.353496 8.559690 8.276411 8.864256 39 H 8.628656 7.298804 6.943586 7.075684 7.214170 40 H 6.852792 5.155121 4.629931 4.613450 4.790146 41 H 4.023677 3.825700 2.725092 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176760 6.059783 43 H 5.028743 5.080240 4.700942 5.099463 5.349543 44 H 2.723955 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091359 2.177626 2.730557 4.176699 46 H 6.078967 4.224999 2.786267 2.169697 1.092385 47 H 6.849019 4.712089 3.515158 2.172001 1.093063 48 H 5.880950 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766873 27 C 4.873189 7.238630 6.555015 10.530687 7.372203 28 C 6.128028 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771502 32 H 6.762815 7.931657 7.047672 8.894239 7.142133 33 H 5.733411 7.629117 7.224377 11.296849 8.087428 34 H 2.433856 4.184537 3.169449 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742229 2.729809 4.583455 2.163039 38 H 6.867092 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034317 2.687010 4.593497 2.152080 41 H 4.889794 7.134983 6.275430 9.765560 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632543 9.877080 44 H 3.385065 5.144570 5.013275 9.890845 6.134809 45 H 2.553283 3.924048 3.538632 8.137550 4.485997 46 H 2.767199 4.798650 4.189570 8.574600 5.085537 47 H 2.690895 4.482727 4.394984 9.433023 5.580774 48 H 3.436289 5.707283 5.403940 10.242490 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081602 9.037362 7.929036 6.717920 27 C 8.704116 9.612669 9.368725 8.147021 7.061721 28 C 10.087425 10.996189 10.727834 9.484150 8.423177 29 C 10.850232 11.858676 11.716589 10.527368 9.385012 30 C 10.333488 11.441875 11.462634 10.367933 9.136649 31 C 8.979494 10.111669 10.193815 9.151513 7.888628 32 H 7.913709 8.364053 8.099004 7.338871 6.830120 33 H 9.102878 10.067583 10.128236 9.226193 8.169190 34 H 5.111070 6.005546 5.852686 4.735868 3.543505 35 H 6.804323 8.074476 8.403945 7.546633 6.171402 36 H 2.932412 4.252805 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255296 9.049233 8.674143 7.400713 6.416707 42 H 11.927482 12.924909 12.753910 11.544066 10.423578 43 H 11.064547 12.225137 12.328829 11.279846 10.015879 44 H 7.099243 8.258195 8.572067 7.795139 6.558498 45 H 5.426109 6.528213 6.829026 6.110364 4.919286 46 H 6.442519 7.429531 7.308335 6.150650 4.920404 47 H 6.778743 7.934584 8.089216 7.123597 5.811792 48 H 7.832748 8.935560 8.935736 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641978 5.633964 6.461300 7.226152 7.233163 33 H 3.159563 3.675707 4.089431 4.089952 3.621202 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342182 9.147971 10.518386 11.167568 10.526387 38 H 10.059775 10.636404 12.022198 12.855333 12.392435 39 H 8.152413 8.185661 9.468493 10.604077 10.586470 40 H 5.899035 6.126375 7.465018 8.475710 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929832 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654137 4.734219 5.439200 5.222372 47 H 4.008189 4.727353 5.639128 5.959721 5.405588 48 H 2.666691 3.192150 3.927894 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119212 4.162229 0.000000 34 H 4.435809 5.012589 4.964650 0.000000 35 H 2.833297 7.123865 4.786845 3.481434 0.000000 36 H 7.858160 8.734130 8.552675 5.226872 5.206687 37 H 9.148979 8.367992 9.279048 5.639154 6.817560 38 H 11.046152 9.117416 10.907643 7.028892 8.943164 39 H 9.447332 7.395261 9.501436 5.023913 8.084838 40 H 7.130742 6.469597 7.582242 2.759451 5.630026 41 H 3.369485 5.291268 4.230520 3.170954 4.522796 42 H 3.390732 8.010145 4.857137 6.933382 6.064862 43 H 2.136296 8.022641 4.128640 6.557717 4.576866 44 H 2.807659 5.154800 2.684987 3.642346 2.563059 45 H 4.106987 4.595866 3.790693 2.555958 3.020456 46 H 4.248094 7.417256 6.255332 2.653778 3.062839 47 H 4.428316 8.595658 6.840208 3.884643 2.513979 48 H 3.064998 7.890096 5.743607 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305412 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809943 10.094670 7.337683 5.436640 42 H 11.095403 12.250698 13.926897 11.579330 9.493997 43 H 9.730045 11.174311 13.144511 11.550557 9.240089 44 H 6.035829 7.110408 9.065773 8.310222 6.115987 45 H 4.829712 5.526733 7.346554 6.682418 4.607624 46 H 5.809675 6.878669 8.454959 6.376967 4.040924 47 H 5.372871 6.965423 8.864074 7.541860 5.154626 48 H 6.703384 8.112800 9.924998 8.087715 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987247 4.531879 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896815 6.873347 5.984930 4.911371 4.822661 48 H 3.556671 5.131635 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497766937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000022 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3108 757. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 0.000000060 -0.000000030 2 9 0.000000223 0.000000685 0.000000372 3 9 0.000000091 0.000000821 0.000000163 4 8 -0.000000011 0.000000105 -0.000000199 5 7 0.000000252 0.000000079 0.000000460 6 7 0.000000250 -0.000000282 0.000000564 7 7 0.000000124 0.000000052 0.000000682 8 7 -0.000000148 -0.000000063 -0.000000253 9 7 -0.000000462 -0.000001448 -0.000000772 10 6 0.000000308 -0.000000453 0.000000557 11 6 0.000000356 0.000000109 0.000000679 12 6 0.000000307 0.000000085 0.000000293 13 6 0.000000156 0.000000336 0.000000187 14 6 0.000000046 0.000000206 -0.000000025 15 6 -0.000000160 0.000000531 -0.000000230 16 6 -0.000000084 0.000000045 -0.000000147 17 6 -0.000000112 -0.000000186 -0.000000357 18 6 -0.000000139 -0.000000388 -0.000000080 19 6 -0.000000365 -0.000001283 -0.000000667 20 6 -0.000000205 -0.000000512 -0.000000444 21 6 -0.000000216 -0.000000787 -0.000000455 22 6 -0.000000197 -0.000001029 -0.000000537 23 6 -0.000000364 -0.000001011 -0.000000535 24 6 -0.000000412 -0.000000772 -0.000000570 25 6 -0.000000224 -0.000000592 -0.000000401 26 6 0.000000186 0.000000508 0.000000176 27 6 0.000000146 0.000000501 0.000000137 28 6 0.000000115 0.000000773 0.000000173 29 6 0.000000268 0.000000982 0.000000345 30 6 0.000000223 0.000000927 0.000000465 31 6 0.000000078 0.000000759 0.000000215 32 1 0.000000334 -0.000000430 0.000000646 33 1 0.000000422 0.000000301 0.000000788 34 1 -0.000000090 -0.000000071 0.000000078 35 1 0.000000078 0.000000518 0.000000054 36 1 -0.000000158 -0.000000376 -0.000000248 37 1 -0.000000203 -0.000000759 -0.000000302 38 1 -0.000000293 -0.000001183 -0.000000488 39 1 -0.000000341 -0.000000824 -0.000000606 40 1 -0.000000233 -0.000000420 -0.000000449 41 1 0.000000006 0.000000418 0.000000062 42 1 0.000000259 0.000001133 0.000000418 43 1 0.000000296 0.000001078 0.000000514 44 1 0.000000227 0.000000214 0.000000434 45 1 0.000000096 -0.000000015 0.000000317 46 1 -0.000000143 0.000000420 -0.000000362 47 1 -0.000000157 0.000000543 -0.000000391 48 1 -0.000000073 0.000000697 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000040 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= -2.55D-11 DEPred=-9.89D-12 R= 2.57D+00 Trust test= 2.57D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00219 0.00261 0.00306 0.00394 0.00496 Eigenvalues --- 0.00811 0.00944 0.01314 0.01469 0.01636 Eigenvalues --- 0.01795 0.01914 0.02045 0.02067 0.02079 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02260 0.02276 0.02295 0.02423 Eigenvalues --- 0.02464 0.02491 0.03105 0.04604 0.04713 Eigenvalues --- 0.04894 0.05161 0.05495 0.05558 0.05586 Eigenvalues --- 0.05845 0.06042 0.06207 0.06634 0.07299 Eigenvalues --- 0.07405 0.08450 0.08673 0.09837 0.12549 Eigenvalues --- 0.15079 0.15445 0.15775 0.15938 0.15955 Eigenvalues --- 0.15994 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16114 0.16208 0.16902 0.18638 Eigenvalues --- 0.19219 0.19318 0.20750 0.21776 0.22042 Eigenvalues --- 0.22288 0.22683 0.22986 0.23377 0.23700 Eigenvalues --- 0.23977 0.24497 0.24670 0.24810 0.24985 Eigenvalues --- 0.25044 0.25179 0.25807 0.26137 0.26981 Eigenvalues --- 0.27151 0.28639 0.29376 0.29748 0.31034 Eigenvalues --- 0.32471 0.33552 0.34444 0.34480 0.34531 Eigenvalues --- 0.34660 0.34692 0.34816 0.34865 0.35346 Eigenvalues --- 0.35414 0.35447 0.35460 0.35499 0.35520 Eigenvalues --- 0.35712 0.35960 0.36045 0.36450 0.36751 Eigenvalues --- 0.39310 0.40578 0.41006 0.41950 0.42323 Eigenvalues --- 0.43224 0.44198 0.45342 0.45609 0.46465 Eigenvalues --- 0.46764 0.46879 0.47095 0.47414 0.47560 Eigenvalues --- 0.47929 0.48267 0.49201 0.51284 0.52154 Eigenvalues --- 0.52551 0.53899 0.54284 0.56379 0.59260 Eigenvalues --- 0.63879 0.67862 1.26136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.12625701D-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= 2.18577215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00001 -0.00001 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56634 0.00000 0.00000 0.00002 0.00002 -1.56632 D15 2.57042 0.00000 0.00000 0.00002 0.00002 2.57044 D16 0.53112 0.00000 0.00000 0.00002 0.00002 0.53114 D17 1.54004 0.00000 0.00000 0.00002 0.00002 1.54007 D18 -0.60638 0.00000 0.00000 0.00002 0.00002 -0.60636 D19 -2.64568 0.00000 0.00000 0.00003 0.00003 -2.64566 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 0.00000 0.00000 0.00001 0.00001 0.91815 D31 3.03379 0.00000 0.00000 0.00001 0.00001 3.03379 D32 -1.13545 0.00000 0.00000 0.00001 0.00001 -1.13545 D33 3.04830 0.00000 0.00000 0.00001 0.00001 3.04831 D34 -1.11923 0.00000 0.00000 0.00001 0.00001 -1.11923 D35 0.99471 0.00000 0.00000 0.00001 0.00001 0.99472 D36 -1.14767 0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08192 -0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 -0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 0.00000 0.00000 1.01136 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05315 0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 -0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98859 -0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00000 -0.00000 2.36132 D64 -0.80828 -0.00000 0.00000 0.00000 0.00000 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00000 -0.00000 -1.77117 D66 1.34241 0.00000 0.00000 0.00000 0.00000 1.34241 D67 0.30103 -0.00000 0.00000 -0.00000 -0.00000 0.30103 D68 -2.86858 0.00000 0.00000 0.00000 0.00000 -2.86858 D69 -0.01285 0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02291 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86904 -0.00000 0.00000 -0.00002 -0.00002 2.86902 D74 -0.27414 -0.00000 0.00000 -0.00002 -0.00002 -0.27416 D75 -0.28886 -0.00000 0.00000 -0.00002 -0.00002 -0.28888 D76 2.85114 -0.00000 0.00000 -0.00002 -0.00002 2.85112 D77 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11181 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 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-0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.233558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812770 2.790486 3 9 0 2.382341 9.359621 -0.049468 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208235 5.094551 6 7 0 2.114128 10.936097 5.958473 7 7 0 2.699023 12.629234 4.575610 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038409 11.812935 5.606689 11 6 0 1.479344 12.215174 4.279708 12 6 0 -0.110888 10.438684 5.110348 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115301 3.453921 16 6 0 -1.472843 7.893718 5.807505 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109508 6.367914 10.064138 22 6 0 0.820638 5.792470 10.914129 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266450 5.349242 9.015128 25 6 0 1.326676 5.924065 8.173672 26 6 0 0.066395 9.648061 2.726279 27 6 0 1.183173 9.291831 1.968386 28 6 0 1.294981 9.718864 0.653795 29 6 0 0.327568 10.500708 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989777 11.868480 6.118702 33 1 0 0.834720 12.611532 3.507641 34 1 0 0.911038 7.992841 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733152 7.070301 8.958603 37 1 0 -1.019374 6.782834 10.485360 38 1 0 0.631900 5.746196 11.981250 39 1 0 3.191834 4.951983 8.611899 40 1 0 1.515535 5.972936 7.107175 41 1 0 1.958838 8.682246 2.414588 42 1 0 0.449153 10.815772 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939876 11.090000 4.828560 45 1 0 -0.258179 10.114520 6.141991 46 1 0 -0.481609 6.497543 3.633674 47 1 0 -2.257021 6.511267 3.636144 48 1 0 -1.367280 7.422572 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846700 0.000000 6 N 5.923762 5.196455 6.217119 3.090219 1.350354 7 N 7.629519 5.347562 5.672919 4.499333 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206471 5.860752 6.200104 4.067721 2.082461 11 C 6.598671 4.038827 5.264158 3.809660 1.346250 12 C 4.088239 3.016997 5.831319 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341176 9.529458 4.983078 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585159 12.257490 7.987350 9.171818 20 C 3.983391 7.641375 9.480796 4.757584 6.050833 21 C 4.700281 8.732042 10.837189 6.080022 7.044081 22 C 6.074745 9.958446 11.634602 6.967565 7.955077 23 C 6.765588 10.226710 11.217388 6.773260 8.003441 24 C 6.297203 9.318026 9.912794 5.616406 7.143534 25 C 4.981807 7.997857 8.974270 4.478141 6.119580 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687409 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989828 6.935881 6.850150 4.793046 3.124563 33 H 6.787548 3.435583 5.061925 4.297465 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424573 8.741810 11.366359 6.581572 7.293172 38 H 6.771749 10.820522 12.683023 7.988670 8.802930 39 H 7.122529 9.758345 9.752017 5.804465 7.472322 40 H 4.925497 7.378264 7.964831 3.630082 5.623287 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155983 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842523 6.773211 2.725881 2.042647 46 H 4.210572 4.652652 5.473503 2.625123 5.183274 47 H 3.465310 4.391188 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180689 11.266019 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951109 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052648 3.471741 13 C 3.301276 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894602 5.979297 17 C 6.019016 8.034518 2.306626 7.760895 7.335303 18 C 5.233573 7.363963 1.378587 6.863107 6.539279 19 C 8.245631 10.389575 6.487468 1.163013 9.101165 20 C 5.623016 7.863534 2.462835 5.393642 6.844618 21 C 6.532178 8.787259 3.732536 4.832383 7.708859 22 C 7.258688 9.510337 4.877771 3.510083 8.326671 23 C 7.189272 9.399163 5.090238 2.592328 8.164241 24 C 6.370188 8.537841 4.251959 3.511639 7.347974 25 C 5.536032 7.732314 2.870938 4.834363 6.648175 26 C 4.037242 4.386131 4.430074 11.353618 4.670793 27 C 4.414871 4.498186 5.186820 11.521175 4.799491 28 C 5.503841 5.081557 6.536378 12.835305 5.652949 29 C 6.196269 5.542018 7.211426 13.926231 6.328004 30 C 5.934062 5.447002 6.692510 13.798058 6.230409 31 C 4.923362 4.889158 5.367316 12.578115 5.451619 32 H 2.100731 2.150797 6.350332 9.650696 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241762 5.025687 1.920200 8.168917 4.381448 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887764 8.923054 3.350449 7.716743 8.187724 37 H 6.896459 9.106702 4.073176 5.635865 8.097466 38 H 8.087392 10.319530 5.836199 3.491699 9.123138 39 H 6.634134 8.687616 4.891995 3.494971 7.491829 40 H 5.129405 7.219125 2.524414 5.648661 6.219019 41 H 4.202747 4.560329 4.929565 10.713065 4.599587 42 H 7.145088 6.270093 8.284602 14.927880 7.155421 43 H 6.730291 6.118310 7.453594 14.711011 6.999408 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517242 4.185974 2.765744 9.229130 3.746819 46 H 5.642987 6.971463 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469875 10.543117 7.748052 48 H 6.090161 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789180 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377024 6.411802 6.530856 6.146936 6.769666 22 C 9.257461 7.492591 7.598025 7.345311 7.885373 23 C 9.261821 7.685192 7.633259 7.544547 7.934296 24 C 8.377635 6.841160 6.601973 6.599745 6.872355 25 C 7.400292 5.642015 5.346232 5.237603 5.562116 26 C 3.316570 2.517995 1.524988 2.537874 2.998598 27 C 3.738430 3.586334 2.534190 3.623005 3.665292 28 C 4.405996 4.728158 3.809514 4.770664 4.657435 29 C 4.714837 5.088307 4.354032 5.125969 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636973 31 C 3.686111 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591904 4.875293 5.920109 34 H 4.387227 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747290 5.878157 4.951790 5.672474 37 H 8.617658 6.563638 6.822146 6.313200 7.047747 38 H 10.093542 8.353470 8.559677 8.276407 8.864261 39 H 8.628699 7.298816 6.943596 7.075687 7.214167 40 H 6.852840 5.155140 4.629947 4.613454 4.790141 41 H 4.023701 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059786 43 H 5.028737 5.080241 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730559 4.176700 46 H 6.078981 4.224997 2.786266 2.169696 1.092385 47 H 6.849026 4.712088 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579246 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737740 9.099771 31 C 4.533178 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931673 7.047688 8.894261 7.142151 33 H 5.733410 7.629102 7.224372 11.296855 8.087427 34 H 2.433858 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867089 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765561 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877078 44 H 3.385057 5.144557 5.013263 9.890833 6.134797 45 H 2.553283 3.924042 3.538625 8.137538 4.485987 46 H 2.767200 4.798654 4.189573 8.574603 5.085540 47 H 2.690895 4.482732 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081594 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061729 28 C 10.087418 10.996183 10.727834 9.484158 8.423186 29 C 10.850224 11.858669 11.716589 10.527375 9.385020 30 C 10.333479 11.441867 11.462632 10.367938 9.136655 31 C 8.979484 10.111660 10.193813 9.151518 7.888634 32 H 7.913712 8.364058 8.099025 7.338910 6.830159 33 H 9.102855 10.067565 10.128240 9.226219 8.169215 34 H 5.111062 6.005540 5.852684 4.735874 3.543512 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674144 7.400722 6.416716 42 H 11.927475 12.924903 12.753910 11.544073 10.423585 43 H 11.064537 12.225128 12.328826 11.279851 10.015885 44 H 7.099217 8.258172 8.572055 7.795139 6.558500 45 H 5.426085 6.528191 6.829014 6.110364 4.919289 46 H 6.442525 7.429536 7.308337 6.150649 4.920402 47 H 6.778751 7.934591 8.089217 7.123593 5.811786 48 H 7.832751 8.935563 8.935738 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641961 5.633939 6.461268 7.226121 7.233139 33 H 3.159590 3.675750 4.089475 4.089985 3.621219 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342167 9.147958 10.518374 11.167554 10.526371 38 H 10.059763 10.636394 12.022188 12.855322 12.392423 39 H 8.152425 8.185674 9.468507 10.604091 10.586482 40 H 5.899050 6.126393 7.465034 8.475726 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052831 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654138 4.734222 5.439202 5.222373 47 H 4.008190 4.727355 5.639131 5.959724 5.405591 48 H 2.666692 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490849 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012594 4.964673 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734148 8.552656 5.226872 5.206688 37 H 9.148963 8.367980 9.279005 5.639142 6.817553 38 H 11.046139 9.117410 10.907613 7.028883 8.943159 39 H 9.447342 7.395314 9.501480 5.023923 8.084841 40 H 7.130755 6.469652 7.582289 2.759470 5.630030 41 H 3.369485 5.291244 4.230567 3.170955 4.522796 42 H 3.390732 8.010111 4.857168 6.933383 6.064861 43 H 2.136295 8.022617 4.128645 6.557717 4.576864 44 H 2.807662 5.154801 2.684972 3.642343 2.563055 45 H 4.106989 4.595873 3.790685 2.555955 3.020460 46 H 4.248094 7.417252 6.255355 2.653776 3.062839 47 H 4.428317 8.595657 6.840220 3.884643 2.513980 48 H 3.065000 7.890087 5.743627 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809931 10.094661 7.337698 5.436659 42 H 11.095403 12.250684 13.926886 11.579343 9.494013 43 H 9.730043 11.174294 13.144498 11.550568 9.240102 44 H 6.035816 7.110372 9.065743 8.310231 6.116001 45 H 4.829707 5.526700 7.346526 6.682427 4.607641 46 H 5.809679 6.878676 8.454966 6.376963 4.040917 47 H 5.372876 6.965435 8.864085 7.541852 5.154613 48 H 6.703387 8.112803 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494979 6.393855 6.057147 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543204 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496542854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000019 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 0.000000076 -0.000000148 2 9 0.000000246 0.000000681 0.000000388 3 9 0.000000141 0.000000788 0.000000146 4 8 0.000000007 0.000000107 0.000000057 5 7 0.000000282 -0.000000073 0.000000585 6 7 0.000000145 -0.000000146 0.000000363 7 7 0.000000564 -0.000000040 0.000000736 8 7 -0.000000129 -0.000000092 -0.000000257 9 7 -0.000000401 -0.000001492 -0.000000717 10 6 0.000000225 -0.000000270 0.000000668 11 6 0.000000283 0.000000047 0.000000654 12 6 0.000000148 0.000000124 0.000000352 13 6 0.000000017 0.000000239 0.000000056 14 6 -0.000000037 0.000000378 -0.000000046 15 6 -0.000000097 0.000000518 -0.000000277 16 6 -0.000000032 0.000000093 -0.000000082 17 6 -0.000000180 -0.000000249 -0.000000180 18 6 -0.000000126 -0.000000269 -0.000000383 19 6 -0.000000586 -0.000001134 -0.000000849 20 6 -0.000000206 -0.000000570 -0.000000375 21 6 -0.000000211 -0.000000813 -0.000000264 22 6 -0.000000193 -0.000001071 -0.000000516 23 6 -0.000000231 -0.000001087 -0.000000520 24 6 -0.000000278 -0.000000829 -0.000000375 25 6 -0.000000200 -0.000000575 -0.000000485 26 6 0.000000104 0.000000514 0.000000176 27 6 0.000000029 0.000000574 0.000000191 28 6 0.000000153 0.000000762 0.000000253 29 6 0.000000205 0.000000966 0.000000331 30 6 0.000000208 0.000000944 0.000000435 31 6 0.000000255 0.000000663 0.000000396 32 1 0.000000276 -0.000000431 0.000000611 33 1 0.000000358 0.000000320 0.000000686 34 1 -0.000000029 -0.000000011 -0.000000135 35 1 0.000000054 0.000000438 0.000000071 36 1 -0.000000178 -0.000000345 -0.000000281 37 1 -0.000000205 -0.000000794 -0.000000330 38 1 -0.000000317 -0.000001193 -0.000000533 39 1 -0.000000366 -0.000000784 -0.000000633 40 1 -0.000000236 -0.000000382 -0.000000451 41 1 0.000000041 0.000000397 0.000000026 42 1 0.000000248 0.000001147 0.000000394 43 1 0.000000300 0.000001085 0.000000500 44 1 0.000000234 0.000000236 0.000000471 45 1 0.000000158 -0.000000086 0.000000237 46 1 -0.000000179 0.000000393 -0.000000371 47 1 -0.000000165 0.000000559 -0.000000377 48 1 -0.000000078 0.000000689 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000040 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 81 DE= 4.37D-11 DEPred=-8.23D-12 R=-5.30D+00 Trust test=-5.30D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00214 0.00242 0.00318 0.00391 0.00554 Eigenvalues --- 0.00803 0.00943 0.01310 0.01477 0.01638 Eigenvalues --- 0.01795 0.01914 0.02045 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02260 0.02277 0.02292 0.02425 Eigenvalues --- 0.02465 0.02492 0.03105 0.04609 0.04710 Eigenvalues --- 0.04913 0.05169 0.05492 0.05549 0.05587 Eigenvalues --- 0.05926 0.06015 0.06201 0.06637 0.07293 Eigenvalues --- 0.07350 0.08454 0.08659 0.09841 0.12579 Eigenvalues --- 0.15111 0.15470 0.15700 0.15940 0.15956 Eigenvalues --- 0.15994 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16024 0.16113 0.16212 0.16915 0.18548 Eigenvalues --- 0.19244 0.19324 0.20801 0.21799 0.22037 Eigenvalues --- 0.22233 0.22662 0.22987 0.23379 0.23709 Eigenvalues --- 0.23979 0.24491 0.24679 0.24813 0.24984 Eigenvalues --- 0.25041 0.25184 0.25810 0.26138 0.27009 Eigenvalues --- 0.27154 0.28615 0.29375 0.29766 0.31058 Eigenvalues --- 0.32455 0.33501 0.34447 0.34482 0.34530 Eigenvalues --- 0.34652 0.34694 0.34822 0.34886 0.35347 Eigenvalues --- 0.35414 0.35443 0.35458 0.35499 0.35521 Eigenvalues --- 0.35714 0.35963 0.36051 0.36449 0.36667 Eigenvalues --- 0.39310 0.40587 0.40922 0.41875 0.42332 Eigenvalues --- 0.43222 0.44094 0.45351 0.45701 0.46493 Eigenvalues --- 0.46764 0.46868 0.47030 0.47418 0.47563 Eigenvalues --- 0.47928 0.48264 0.49303 0.51245 0.52209 Eigenvalues --- 0.52485 0.53859 0.54317 0.56359 0.59299 Eigenvalues --- 0.64029 0.67869 1.26118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.90109492D-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= 2.13846057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26631 D6 -0.83813 -0.00000 0.00000 0.00001 0.00001 -0.83812 D7 -2.93648 -0.00000 0.00000 0.00001 0.00001 -2.93647 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 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-0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.406297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977468 6.695200 2 9 0 -2.003129 10.812774 2.790484 3 9 0 2.382331 9.359607 -0.049473 4 8 0 1.084526 8.430862 4.470820 5 7 0 1.112614 11.208237 5.094551 6 7 0 2.114110 10.936113 5.958501 7 7 0 2.699051 12.629206 4.575604 8 7 0 -0.487527 7.380565 6.491539 9 7 0 3.764025 4.202896 11.977350 10 6 0 3.038407 11.812933 5.606713 11 6 0 1.479375 12.215150 4.279687 12 6 0 -0.110891 10.438695 5.110343 13 6 0 -0.054234 9.196525 4.177880 14 6 0 -1.351268 8.341299 4.376555 15 6 0 -1.364432 7.115306 3.453926 16 6 0 -1.472843 7.893726 5.807510 17 6 0 -2.182967 7.278228 8.052159 18 6 0 -0.862868 7.032153 7.771472 19 6 0 2.980638 4.685574 11.266065 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109520 6.367883 10.064135 22 6 0 0.820627 5.792437 10.914125 23 6 0 2.016766 5.277908 10.392549 24 6 0 2.266468 5.349274 9.015130 25 6 0 1.326692 5.924098 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183166 9.291828 1.968383 28 6 0 1.294972 9.718855 0.653791 29 6 0 0.327560 10.500699 0.041341 30 6 0 -0.791201 10.863457 0.784794 31 6 0 -0.900690 10.436256 2.098347 32 1 0 3.989765 11.868482 6.118746 33 1 0 0.834771 12.611492 3.507595 34 1 0 0.911036 7.992850 5.326940 35 1 0 -2.211548 8.973730 4.140464 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019398 6.782776 10.485356 38 1 0 0.631878 5.746138 11.981242 39 1 0 3.191863 4.952040 8.611902 40 1 0 1.515561 5.972994 7.107182 41 1 0 1.958831 8.682243 2.414586 42 1 0 0.449144 10.815758 -0.988883 43 1 0 -1.580380 11.473007 0.358540 44 1 0 -0.939874 11.090015 4.828550 45 1 0 -0.258187 10.114535 6.141986 46 1 0 -0.481614 6.497547 3.633679 47 1 0 -2.257027 6.511274 3.636151 48 1 0 -1.367285 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717330 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442847 3.895250 5.611648 2.846690 0.000000 6 N 5.923749 5.196461 6.217159 3.090230 1.350354 7 N 7.629523 5.347577 5.672912 4.499307 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377568 9 N 9.350106 12.702326 13.158466 9.022384 10.172400 10 C 7.206462 5.860764 6.200136 4.067715 2.082461 11 C 6.598682 4.038839 5.264131 3.809629 1.346250 12 C 4.088244 3.016994 5.831320 2.422686 1.445479 13 C 4.036572 2.887096 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716193 3.810428 5.599011 2.960094 5.057617 16 C 1.738015 4.231370 7.163478 2.935199 4.263671 17 C 1.715054 6.341182 9.529455 4.983077 5.920580 18 C 2.543572 6.356378 8.781545 4.079587 5.339300 19 C 8.190033 11.585163 12.257486 7.987351 9.171818 20 C 3.983392 7.641380 9.480793 4.757585 6.050835 21 C 4.700281 8.732057 10.837195 6.080033 7.044105 22 C 6.074745 9.958460 11.634608 6.967575 7.955098 23 C 6.765589 10.226715 11.217385 6.773261 8.003442 24 C 6.297204 9.318021 9.912781 5.616398 7.143513 25 C 4.981809 7.997851 8.974256 4.478130 6.119556 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424583 3.625135 2.348262 2.648241 3.667496 28 C 7.594472 4.079165 1.343870 4.033972 4.687415 29 C 7.840894 3.617635 2.352110 4.947475 5.162543 30 C 6.927193 2.343956 3.609553 4.798193 4.724129 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989813 6.935894 6.850199 4.793047 3.124563 33 H 6.787570 3.435595 5.061860 4.297423 2.136527 34 H 4.110211 4.783089 5.739212 0.977187 3.230070 35 H 2.843673 2.290845 6.229623 3.356776 4.117446 36 H 2.449403 7.251534 10.609173 6.046983 6.844220 37 H 4.424573 8.741835 11.366373 6.581590 7.293214 38 H 6.771749 10.820541 12.683034 7.988684 8.802963 39 H 7.122531 9.758333 9.751995 5.804449 7.472285 40 H 4.925500 7.378248 7.964807 3.630057 5.623240 41 H 6.562141 4.514155 2.590320 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132079 43 H 7.368068 2.555185 4.509547 5.767774 5.454550 44 H 4.155998 2.315403 6.150323 3.361140 2.073027 45 H 3.492622 3.842517 6.773213 2.725881 2.042646 46 H 4.210567 4.652652 5.473498 2.625130 5.183272 47 H 3.465304 4.391187 6.574227 3.943027 5.961784 48 H 4.611165 3.470750 4.882384 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432209 0.000000 9 N 9.180685 11.265998 7.633309 0.000000 10 C 1.321701 1.358178 5.732453 9.951090 0.000000 11 C 2.203915 1.321597 5.668704 11.343273 2.086470 12 C 2.432576 3.602784 3.376643 10.052659 3.471741 13 C 3.301287 4.418378 2.972956 10.017343 4.295531 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742100 6.940688 3.172762 10.364939 6.788754 16 C 4.705863 6.430168 1.304637 8.894602 5.979288 17 C 6.019003 8.034519 2.306626 7.760896 7.335291 18 C 5.233561 7.363955 1.378586 6.863107 6.539265 19 C 8.245626 10.389554 6.487468 1.163013 9.101145 20 C 5.623007 7.863523 2.462836 5.393642 6.844602 21 C 6.532189 8.787275 3.732540 4.832382 7.708867 22 C 7.258698 9.510348 4.877774 3.510083 8.326676 23 C 7.189266 9.399145 5.090239 2.592327 8.164222 24 C 6.370162 8.537794 4.251957 3.511639 7.347930 25 C 5.536002 7.732267 2.870936 4.834363 6.648130 26 C 4.037264 4.386130 4.430074 11.353620 4.670809 27 C 4.414903 4.498177 5.186817 11.521175 4.799514 28 C 5.503876 5.081555 6.536376 12.835304 5.652979 29 C 6.196299 5.542026 7.211425 13.926232 6.328034 30 C 5.934085 5.447016 6.692510 13.798061 6.230434 31 C 4.923379 4.889168 5.367316 12.578117 5.451637 32 H 2.100731 2.150797 6.350316 9.650669 1.081825 33 H 3.232730 2.148604 6.165630 12.289091 3.146427 34 H 3.241767 5.025664 1.920198 8.168920 4.381440 35 H 5.086012 6.137250 3.322344 10.949206 6.145973 36 H 6.887748 8.923056 3.350449 7.716745 8.187711 37 H 6.896484 9.106743 4.073182 5.635864 8.097494 38 H 8.087414 10.319559 5.836202 3.491698 9.123157 39 H 6.634095 8.687545 4.891992 3.494972 7.491766 40 H 5.129354 7.219050 2.524408 5.648661 6.218951 41 H 4.202782 4.560312 4.929562 10.713064 4.599607 42 H 7.145120 6.270103 8.284601 14.927879 7.155454 43 H 6.730310 6.118330 7.453595 14.711014 6.999433 44 H 3.259953 3.959150 4.090253 10.984736 4.117629 45 H 2.517231 4.185974 2.765750 9.229146 3.746812 46 H 5.643000 6.971448 2.991173 9.638865 6.673585 47 H 6.639227 7.929336 3.469875 10.543115 7.748052 48 H 6.090174 6.953723 4.180072 11.327869 6.995308 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387391 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897247 3.919184 2.563630 1.534430 0.000000 16 C 5.452021 2.969482 2.522980 1.504239 2.481339 17 C 7.212315 4.789189 4.818859 3.915598 4.673359 18 C 6.673988 4.387665 4.272271 3.671221 4.347377 19 C 10.380644 8.974902 8.933168 8.921608 9.263517 20 C 7.389528 5.369217 5.285666 4.934195 5.478725 21 C 8.377049 6.411830 6.530870 6.146940 6.769660 22 C 9.257480 7.492617 7.598038 7.345314 7.885368 23 C 9.261814 7.685203 7.633263 7.544548 7.934294 24 C 8.377600 6.841155 6.601968 6.599743 6.872357 25 C 7.400256 5.642007 5.346224 5.237601 5.562119 26 C 3.316557 2.517995 1.524987 2.537873 2.998596 27 C 3.738406 3.586335 2.534190 3.623003 3.665288 28 C 4.405975 4.728159 3.809514 4.770663 4.657430 29 C 4.714827 5.088307 4.354032 5.125968 5.096024 30 C 4.381424 4.399276 3.851600 4.424444 4.636970 31 C 3.686111 3.113825 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221134 6.633467 7.639461 33 H 1.081077 2.860790 3.591882 4.875285 5.920087 34 H 4.387204 2.659588 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154687 36 H 8.130628 5.747299 5.878159 4.951789 5.672469 37 H 8.617707 6.563680 6.822168 6.313207 7.047740 38 H 10.093578 8.353505 8.559695 8.276412 8.864254 39 H 8.628642 7.298800 6.943583 7.075683 7.214171 40 H 6.852777 5.155114 4.629926 4.613449 4.790148 41 H 4.023669 3.825701 2.725092 3.862943 3.818324 42 H 5.547748 6.136479 5.437899 6.176759 6.059782 43 H 5.028744 5.080239 4.700942 5.099463 5.349542 44 H 2.723958 1.091256 2.189301 2.815845 4.227074 45 H 3.301494 1.091358 2.177625 2.730557 4.176699 46 H 6.078963 4.225000 2.786268 2.169697 1.092385 47 H 6.849017 4.712089 3.515158 2.172001 1.093063 48 H 5.880947 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535881 1.469568 4.230631 0.000000 21 C 4.722892 3.029184 2.503016 3.718047 1.403015 22 C 5.979376 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944254 3.764506 2.453007 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297917 6.766873 27 C 4.873188 7.238629 6.555015 10.530687 7.372202 28 C 6.128027 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222255 7.968544 12.737742 9.099773 31 C 4.533178 6.860412 6.616169 11.497048 7.771503 32 H 6.762813 7.931653 7.047668 8.894234 7.142128 33 H 5.733411 7.629122 7.224379 11.296848 8.087429 34 H 2.433855 4.184537 3.169449 7.105951 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648684 2.674499 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275429 9.765559 6.905902 42 H 7.643511 10.058954 9.632282 13.934539 10.621398 43 H 6.520282 8.783567 8.671076 13.632543 9.877081 44 H 3.385068 5.144575 5.013279 9.890848 6.134813 45 H 2.553284 3.924050 3.538635 8.137554 4.486001 46 H 2.767198 4.798648 4.189569 8.574599 5.085536 47 H 2.690894 4.482725 4.394983 9.433021 5.580773 48 H 3.436289 5.707282 5.403939 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039569 9.081605 9.037363 7.929034 6.717918 27 C 8.704119 9.612671 9.368725 8.147019 7.061718 28 C 10.087427 10.996191 10.727833 9.484147 8.423174 29 C 10.850235 11.858679 11.716589 10.527366 9.385010 30 C 10.333491 11.441878 11.462635 10.367931 9.136647 31 C 8.979498 10.111672 10.193816 9.151511 7.888626 32 H 7.913711 8.364054 8.098999 7.338860 6.830109 33 H 9.102887 10.067590 10.128235 9.226186 8.169182 34 H 5.111073 6.005549 5.852687 4.735867 3.543502 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084778 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255298 9.049235 8.674143 7.400710 6.416703 42 H 11.927485 12.924912 12.753910 11.544063 10.423575 43 H 11.064551 12.225141 12.328830 11.279844 10.015878 44 H 7.099251 8.258203 8.572071 7.795139 6.558498 45 H 5.426117 6.528221 6.829030 6.110364 4.919285 46 H 6.442517 7.429529 7.308334 6.150650 4.920405 47 H 6.778740 7.934581 8.089215 7.123599 5.811794 48 H 7.832747 8.935559 8.935736 7.822560 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385609 32 H 5.641983 5.633973 6.461311 7.226162 7.233171 33 H 3.159554 3.675693 4.089417 4.089942 3.621196 34 H 3.196341 3.611274 4.996481 5.879397 5.636407 35 H 2.764715 4.042673 5.000779 5.057817 4.104751 36 H 7.302341 8.314801 9.602633 10.032605 9.217938 37 H 8.342188 9.147975 10.518391 11.167573 10.526393 38 H 10.059779 10.636408 12.022202 12.855337 12.392440 39 H 8.152409 8.185656 9.468488 10.604073 10.586467 40 H 5.899029 6.126369 7.465012 8.475705 8.319277 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987089 4.052826 45 H 3.462660 4.491470 5.717443 6.140854 5.435485 46 H 3.324068 3.654136 4.734218 5.439199 5.222371 47 H 4.008188 4.727351 5.639126 5.959720 5.405588 48 H 2.666690 3.192148 3.927892 4.235056 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490872 0.000000 33 H 3.119207 4.162229 0.000000 34 H 4.435808 5.012589 4.964643 0.000000 35 H 2.833298 7.123866 4.786846 3.481433 0.000000 36 H 7.858161 8.734125 8.552682 5.226872 5.206686 37 H 9.148985 8.367998 9.279063 5.639159 6.817562 38 H 11.046157 9.117421 10.907655 7.028896 8.943166 39 H 9.447328 7.395245 9.501422 5.023910 8.084837 40 H 7.130737 6.469580 7.582226 2.759444 5.630024 41 H 3.369485 5.291277 4.230506 3.170954 4.522796 42 H 3.390732 8.010157 4.857127 6.933381 6.064862 43 H 2.136296 8.022648 4.128638 6.557716 4.576867 44 H 2.807658 5.154799 2.684991 3.642347 2.563061 45 H 4.106986 4.595863 3.790695 2.555959 3.020455 46 H 4.248094 7.417259 6.255325 2.653778 3.062839 47 H 4.428315 8.595659 6.840204 3.884643 2.513978 48 H 3.064998 7.890099 5.743600 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313135 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809947 10.094673 7.337677 5.436633 42 H 11.095402 12.250703 13.926901 11.579325 9.493992 43 H 9.730046 11.174317 13.144516 11.550554 9.240085 44 H 6.035834 7.110421 9.065783 8.310219 6.115982 45 H 4.829715 5.526746 7.346565 6.682415 4.607618 46 H 5.809673 6.878666 8.454956 6.376968 4.040927 47 H 5.372868 6.965418 8.864070 7.541863 5.154631 48 H 6.703383 8.112799 9.924996 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987246 4.531878 0.000000 45 H 4.567291 7.200092 6.086205 1.772392 0.000000 46 H 3.494976 6.393852 6.057147 4.767440 4.407281 47 H 4.896814 6.873346 5.984929 4.911372 4.822661 48 H 3.556670 5.131633 4.543201 4.416434 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498175645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000026 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000027 0.000000078 2 9 0.000000185 0.000000694 0.000000391 3 9 0.000000058 0.000000836 0.000000182 4 8 0.000000038 0.000000091 -0.000000330 5 7 0.000000067 -0.000000014 0.000000433 6 7 0.000000355 -0.000000273 0.000000691 7 7 0.000000091 -0.000000019 0.000000817 8 7 -0.000000067 -0.000000067 -0.000000282 9 7 -0.000000502 -0.000001424 -0.000000808 10 6 0.000000354 -0.000000383 0.000000376 11 6 0.000000491 0.000000198 0.000000693 12 6 0.000000348 0.000000056 0.000000252 13 6 0.000000203 0.000000373 0.000000249 14 6 0.000000092 0.000000120 -0.000000048 15 6 -0.000000184 0.000000541 -0.000000205 16 6 -0.000000149 0.000000048 -0.000000185 17 6 -0.000000132 -0.000000153 -0.000000426 18 6 -0.000000238 -0.000000422 0.000000088 19 6 -0.000000173 -0.000001400 -0.000000501 20 6 -0.000000204 -0.000000497 -0.000000443 21 6 -0.000000267 -0.000000757 -0.000000531 22 6 -0.000000315 -0.000000970 -0.000000524 23 6 -0.000000382 -0.000001006 -0.000000507 24 6 -0.000000425 -0.000000743 -0.000000740 25 6 -0.000000251 -0.000000570 -0.000000423 26 6 0.000000196 0.000000511 0.000000185 27 6 0.000000226 0.000000472 0.000000070 28 6 0.000000055 0.000000812 0.000000118 29 6 0.000000303 0.000000967 0.000000389 30 6 0.000000281 0.000000904 0.000000441 31 6 0.000000005 0.000000813 0.000000108 32 1 0.000000279 -0.000000445 0.000000624 33 1 0.000000391 0.000000310 0.000000766 34 1 -0.000000135 -0.000000104 0.000000200 35 1 0.000000075 0.000000566 0.000000045 36 1 -0.000000121 -0.000000378 -0.000000282 37 1 -0.000000178 -0.000000761 -0.000000301 38 1 -0.000000287 -0.000001185 -0.000000451 39 1 -0.000000307 -0.000000847 -0.000000606 40 1 -0.000000229 -0.000000432 -0.000000453 41 1 0.000000002 0.000000416 0.000000087 42 1 0.000000259 0.000001123 0.000000445 43 1 0.000000292 0.000001074 0.000000524 44 1 0.000000208 0.000000224 0.000000411 45 1 0.000000072 -0.000000006 0.000000375 46 1 -0.000000123 0.000000429 -0.000000355 47 1 -0.000000154 0.000000542 -0.000000392 48 1 -0.000000070 0.000000708 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001424 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000061 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 82 DE= -4.55D-13 DEPred=-1.41D-11 R= 3.23D-02 Trust test= 3.23D-02 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00216 0.00263 0.00304 0.00393 0.00493 Eigenvalues --- 0.00812 0.00944 0.01315 0.01470 0.01637 Eigenvalues --- 0.01795 0.01915 0.02045 0.02067 0.02079 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02214 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02276 0.02295 0.02423 Eigenvalues --- 0.02466 0.02491 0.03104 0.04604 0.04713 Eigenvalues --- 0.04893 0.05163 0.05495 0.05558 0.05586 Eigenvalues --- 0.05840 0.06046 0.06209 0.06635 0.07304 Eigenvalues --- 0.07421 0.08448 0.08672 0.09836 0.12551 Eigenvalues --- 0.15078 0.15441 0.15768 0.15939 0.15953 Eigenvalues --- 0.15994 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16025 0.16113 0.16205 0.16906 0.18648 Eigenvalues --- 0.19232 0.19328 0.20761 0.21781 0.22041 Eigenvalues --- 0.22297 0.22675 0.22986 0.23375 0.23706 Eigenvalues --- 0.23976 0.24506 0.24673 0.24813 0.24985 Eigenvalues --- 0.25044 0.25182 0.25805 0.26152 0.26980 Eigenvalues --- 0.27156 0.28649 0.29379 0.29776 0.31039 Eigenvalues --- 0.32487 0.33562 0.34443 0.34480 0.34530 Eigenvalues --- 0.34648 0.34695 0.34814 0.34867 0.35345 Eigenvalues --- 0.35414 0.35445 0.35459 0.35499 0.35521 Eigenvalues --- 0.35713 0.35962 0.36050 0.36445 0.36749 Eigenvalues --- 0.39306 0.40642 0.40981 0.41925 0.42323 Eigenvalues --- 0.43217 0.44258 0.45337 0.45577 0.46446 Eigenvalues --- 0.46766 0.46888 0.47112 0.47392 0.47558 Eigenvalues --- 0.47930 0.48279 0.49174 0.51290 0.52154 Eigenvalues --- 0.52595 0.53913 0.54292 0.56400 0.59249 Eigenvalues --- 0.63873 0.67869 1.26115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.83463803D-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= 2.15683810D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.739043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812769 2.790486 3 9 0 2.382342 9.359622 -0.049468 4 8 0 1.084528 8.430850 4.470817 5 7 0 1.112611 11.208235 5.094552 6 7 0 2.114129 10.936096 5.958471 7 7 0 2.699021 12.629236 4.575611 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764020 4.202898 11.977355 10 6 0 3.038409 11.812936 5.606687 11 6 0 1.479342 12.215176 4.279710 12 6 0 -0.110888 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115300 3.453920 16 6 0 -1.472843 7.893717 5.807505 17 6 0 -2.182967 7.278226 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980633 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109507 6.367917 10.064138 22 6 0 0.820640 5.792473 10.914130 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266449 5.349239 9.015128 25 6 0 1.326675 5.924062 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294981 9.718865 0.653795 29 6 0 0.327569 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989778 11.868480 6.118700 33 1 0 0.834716 12.611534 3.507644 34 1 0 0.911039 7.992840 5.326939 35 1 0 -2.211544 8.973723 4.140459 36 1 0 -2.733152 7.070300 8.958603 37 1 0 -1.019371 6.782840 10.485360 38 1 0 0.631903 5.746202 11.981251 39 1 0 3.191831 4.951977 8.611898 40 1 0 1.515532 5.972931 7.107175 41 1 0 1.958839 8.682247 2.414588 42 1 0 0.449154 10.815773 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939876 11.089999 4.828560 45 1 0 -0.258179 10.114520 6.141991 46 1 0 -0.481608 6.497543 3.633674 47 1 0 -2.257021 6.511266 3.636143 48 1 0 -1.367279 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846700 0.000000 6 N 5.923763 5.196455 6.217117 3.090219 1.350354 7 N 7.629519 5.347562 5.672919 4.499334 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206472 5.860751 6.200102 4.067721 2.082461 11 C 6.598671 4.038827 5.264159 3.809661 1.346250 12 C 4.088239 3.016997 5.831318 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599017 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341176 9.529458 4.983078 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171818 20 C 3.983391 7.641375 9.480796 4.757584 6.050833 21 C 4.700281 8.732040 10.837188 6.080021 7.044079 22 C 6.074745 9.958445 11.634601 6.967564 7.955075 23 C 6.765588 10.226710 11.217389 6.773259 8.003441 24 C 6.297202 9.318026 9.912795 5.616407 7.143536 25 C 4.981807 7.997858 8.974271 4.478142 6.119583 26 C 5.266008 2.375624 3.626511 2.358306 3.022817 27 C 6.424585 3.625135 2.348262 2.648241 3.667491 28 C 7.594474 4.079165 1.343870 4.033972 4.687409 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989829 6.935880 6.850147 4.793046 3.124563 33 H 6.787547 3.435582 5.061929 4.297467 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230078 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251529 10.609176 6.046983 6.844216 37 H 4.424574 8.741808 11.366357 6.581570 7.293168 38 H 6.771749 10.820520 12.683022 7.988668 8.802927 39 H 7.122529 9.758346 9.752019 5.804467 7.472326 40 H 4.925497 7.378265 7.964834 3.630085 5.623292 41 H 6.562145 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368065 2.555185 4.509546 5.767774 5.454542 44 H 4.155983 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842523 6.773211 2.725881 2.042648 46 H 4.210572 4.652651 5.473504 2.625123 5.183274 47 H 3.465310 4.391187 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180689 11.266020 7.633308 0.000000 10 C 1.321701 1.358179 5.732467 9.951110 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301276 4.418386 2.972955 10.017338 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742091 6.940698 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979298 17 C 6.019017 8.034518 2.306626 7.760895 7.335304 18 C 5.233573 7.363963 1.378587 6.863106 6.539279 19 C 8.245632 10.389576 6.487468 1.163013 9.101166 20 C 5.623016 7.863535 2.462835 5.393642 6.844619 21 C 6.532176 8.787256 3.732536 4.832382 7.708857 22 C 7.258686 9.510335 4.877771 3.510083 8.326669 23 C 7.189272 9.399164 5.090238 2.592327 8.164242 24 C 6.370190 8.537845 4.251959 3.511639 7.347977 25 C 5.536035 7.732317 2.870939 4.834363 6.648178 26 C 4.037241 4.386132 4.430074 11.353617 4.670792 27 C 4.414869 4.498187 5.186820 11.521175 4.799490 28 C 5.503839 5.081558 6.536378 12.835305 5.652947 29 C 6.196267 5.542018 7.211426 13.926231 6.328002 30 C 5.934061 5.447002 6.692510 13.798058 6.230408 31 C 4.923361 4.889158 5.367315 12.578114 5.451618 32 H 2.100731 2.150797 6.350333 9.650697 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241761 5.025688 1.920200 8.168917 4.381449 35 H 5.086013 6.137245 3.322344 10.949204 6.145971 36 H 6.887765 8.923054 3.350449 7.716743 8.187725 37 H 6.896455 9.106697 4.073175 5.635866 8.097462 38 H 8.087390 10.319527 5.836198 3.491699 9.123135 39 H 6.634139 8.687622 4.891995 3.494971 7.491834 40 H 5.129410 7.219132 2.524415 5.648661 6.219025 41 H 4.202745 4.560330 4.929565 10.713065 4.599585 42 H 7.145086 6.270093 8.284602 14.927879 7.155419 43 H 6.730290 6.118310 7.453594 14.711010 6.999407 44 H 3.259959 3.959141 4.090241 10.984720 4.117629 45 H 2.517243 4.185974 2.765743 9.229129 3.746820 46 H 5.642986 6.971464 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469875 10.543117 7.748052 48 H 6.090160 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897261 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789179 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974890 8.933164 8.921607 9.263519 20 C 7.389530 5.369205 5.285662 4.934194 5.478728 21 C 8.377022 6.411799 6.530855 6.146936 6.769666 22 C 9.257458 7.492589 7.598024 7.345310 7.885373 23 C 9.261822 7.685191 7.633258 7.544547 7.934296 24 C 8.377638 6.841161 6.601974 6.599745 6.872355 25 C 7.400295 5.642016 5.346233 5.237603 5.562116 26 C 3.316571 2.517995 1.524988 2.537874 2.998598 27 C 3.738432 3.586334 2.534190 3.623005 3.665292 28 C 4.405998 4.728158 3.809514 4.770665 4.657435 29 C 4.714838 5.088307 4.354032 5.125969 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636973 31 C 3.686112 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591906 4.875294 5.920110 34 H 4.387229 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747290 5.878157 4.951790 5.672474 37 H 8.617653 6.563634 6.822143 6.313199 7.047747 38 H 10.093538 8.353467 8.559675 8.276407 8.864261 39 H 8.628704 7.298818 6.943597 7.075687 7.214166 40 H 6.852846 5.155143 4.629949 4.613455 4.790139 41 H 4.023703 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136479 5.437900 6.176760 6.059786 43 H 5.028737 5.080241 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730560 4.176700 46 H 6.078982 4.224997 2.786266 2.169696 1.092385 47 H 6.849027 4.712088 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238631 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579246 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762826 7.931675 7.047690 8.894263 7.142153 33 H 5.733410 7.629101 7.224372 11.296856 8.087427 34 H 2.433858 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829287 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877077 44 H 3.385057 5.144557 5.013263 9.890833 6.134796 45 H 2.553283 3.924041 3.538624 8.137538 4.485986 46 H 2.767200 4.798654 4.189573 8.574602 5.085540 47 H 2.690895 4.482732 4.394987 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039555 9.081593 9.037361 7.929043 6.717928 27 C 8.704108 9.612662 9.368725 8.147030 7.061730 28 C 10.087417 10.996182 10.727835 9.484159 8.423187 29 C 10.850223 11.858668 11.716589 10.527376 9.385021 30 C 10.333478 11.441866 11.462632 10.367939 9.136656 31 C 8.979483 10.111659 10.193813 9.151518 7.888634 32 H 7.913710 8.364057 8.099027 7.338914 6.830163 33 H 9.102852 10.067563 10.128240 9.226222 8.169218 34 H 5.111061 6.005539 5.852684 4.735874 3.543513 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674144 7.400723 6.416718 42 H 11.927474 12.924902 12.753910 11.544074 10.423586 43 H 11.064536 12.225127 12.328826 11.279851 10.015885 44 H 7.099215 8.258169 8.572054 7.795140 6.558501 45 H 5.426082 6.528188 6.829014 6.110365 4.919291 46 H 6.442526 7.429537 7.308337 6.150648 4.920401 47 H 6.778752 7.934592 8.089217 7.123592 5.811785 48 H 7.832752 8.935564 8.935738 7.822559 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641960 5.633937 6.461266 7.226119 7.233137 33 H 3.159592 3.675753 4.089479 4.089988 3.621221 34 H 3.196342 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042672 5.000778 5.057816 4.104748 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342165 9.147956 10.518372 11.167552 10.526369 38 H 10.059761 10.636393 12.022187 12.855320 12.392421 39 H 8.152426 8.185676 9.468509 10.604092 10.586483 40 H 5.899052 6.126395 7.465037 8.475727 8.319298 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435489 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008191 4.727356 5.639131 5.959725 5.405591 48 H 2.666693 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490848 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012595 4.964674 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858158 8.734149 8.552655 5.226872 5.206688 37 H 9.148960 8.367977 9.279000 5.639140 6.817552 38 H 11.046138 9.117407 10.907609 7.028881 8.943159 39 H 9.447344 7.395321 9.501485 5.023925 8.084842 40 H 7.130757 6.469658 7.582294 2.759472 5.630031 41 H 3.369485 5.291242 4.230570 3.170955 4.522796 42 H 3.390732 8.010108 4.857171 6.933383 6.064861 43 H 2.136295 8.022616 4.128646 6.557717 4.576864 44 H 2.807662 5.154801 2.684970 3.642343 2.563054 45 H 4.106990 4.595874 3.790684 2.555955 3.020460 46 H 4.248094 7.417251 6.255357 2.653776 3.062839 47 H 4.428317 8.595657 6.840221 3.884643 2.513980 48 H 3.065000 7.890086 5.743629 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809929 10.094660 7.337700 5.436661 42 H 11.095403 12.250682 13.926885 11.579345 9.494014 43 H 9.730043 11.174292 13.144496 11.550569 9.240103 44 H 6.035816 7.110368 9.065740 8.310233 6.116004 45 H 4.829706 5.526695 7.346523 6.682429 4.607644 46 H 5.809679 6.878677 8.454967 6.376962 4.040915 47 H 5.372876 6.965436 8.864086 7.541850 5.154611 48 H 6.703388 8.112804 9.925002 8.087713 5.702598 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494980 6.393856 6.057148 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543204 4.416431 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496446335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000029 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2748 2602. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 0.000000072 -0.000000126 2 9 0.000000242 0.000000688 0.000000394 3 9 0.000000138 0.000000787 0.000000156 4 8 0.000000025 0.000000100 0.000000063 5 7 0.000000250 -0.000000072 0.000000589 6 7 0.000000157 -0.000000199 0.000000413 7 7 0.000000581 -0.000000114 0.000000816 8 7 -0.000000056 -0.000000125 -0.000000233 9 7 -0.000000415 -0.000001484 -0.000000727 10 6 0.000000236 -0.000000162 0.000000569 11 6 0.000000314 0.000000102 0.000000604 12 6 0.000000123 0.000000143 0.000000345 13 6 0.000000009 0.000000205 0.000000060 14 6 -0.000000034 0.000000371 -0.000000064 15 6 -0.000000106 0.000000519 -0.000000276 16 6 -0.000000110 0.000000117 -0.000000104 17 6 -0.000000170 -0.000000250 -0.000000196 18 6 -0.000000158 -0.000000267 -0.000000355 19 6 -0.000000450 -0.000001216 -0.000000731 20 6 -0.000000203 -0.000000567 -0.000000382 21 6 -0.000000223 -0.000000808 -0.000000298 22 6 -0.000000307 -0.000001019 -0.000000472 23 6 -0.000000275 -0.000001060 -0.000000575 24 6 -0.000000250 -0.000000829 -0.000000475 25 6 -0.000000243 -0.000000543 -0.000000490 26 6 0.000000091 0.000000522 0.000000182 27 6 0.000000044 0.000000573 0.000000178 28 6 0.000000149 0.000000776 0.000000227 29 6 0.000000199 0.000000957 0.000000358 30 6 0.000000227 0.000000939 0.000000424 31 6 0.000000255 0.000000664 0.000000378 32 1 0.000000261 -0.000000451 0.000000616 33 1 0.000000342 0.000000323 0.000000694 34 1 -0.000000033 -0.000000000 -0.000000147 35 1 0.000000055 0.000000436 0.000000077 36 1 -0.000000180 -0.000000336 -0.000000295 37 1 -0.000000187 -0.000000802 -0.000000321 38 1 -0.000000304 -0.000001194 -0.000000507 39 1 -0.000000345 -0.000000803 -0.000000632 40 1 -0.000000227 -0.000000397 -0.000000442 41 1 0.000000042 0.000000390 0.000000035 42 1 0.000000246 0.000001149 0.000000396 43 1 0.000000300 0.000001086 0.000000502 44 1 0.000000240 0.000000232 0.000000485 45 1 0.000000165 -0.000000096 0.000000240 46 1 -0.000000175 0.000000390 -0.000000369 47 1 -0.000000161 0.000000563 -0.000000378 48 1 -0.000000079 0.000000691 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000031 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= -9.55D-12 DEPred=-1.74D-11 R= 5.49D-01 Trust test= 5.49D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00217 0.00249 0.00316 0.00394 0.00536 Eigenvalues --- 0.00805 0.00944 0.01312 0.01475 0.01638 Eigenvalues --- 0.01795 0.01914 0.02045 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02261 0.02277 0.02292 0.02425 Eigenvalues --- 0.02466 0.02492 0.03107 0.04610 0.04711 Eigenvalues --- 0.04908 0.05165 0.05494 0.05551 0.05587 Eigenvalues --- 0.05913 0.06030 0.06205 0.06636 0.07293 Eigenvalues --- 0.07356 0.08455 0.08658 0.09841 0.12572 Eigenvalues --- 0.15100 0.15471 0.15708 0.15939 0.15956 Eigenvalues --- 0.15994 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16025 0.16114 0.16215 0.16922 0.18586 Eigenvalues --- 0.19248 0.19327 0.20771 0.21801 0.22038 Eigenvalues --- 0.22243 0.22664 0.22986 0.23376 0.23710 Eigenvalues --- 0.23980 0.24492 0.24680 0.24815 0.24989 Eigenvalues --- 0.25042 0.25182 0.25807 0.26149 0.27000 Eigenvalues --- 0.27158 0.28643 0.29377 0.29797 0.31066 Eigenvalues --- 0.32457 0.33538 0.34447 0.34483 0.34530 Eigenvalues --- 0.34653 0.34695 0.34822 0.34889 0.35346 Eigenvalues --- 0.35414 0.35443 0.35458 0.35499 0.35522 Eigenvalues --- 0.35714 0.35964 0.36055 0.36460 0.36661 Eigenvalues --- 0.39318 0.40598 0.40990 0.41913 0.42329 Eigenvalues --- 0.43219 0.44165 0.45345 0.45636 0.46471 Eigenvalues --- 0.46762 0.46890 0.47013 0.47436 0.47568 Eigenvalues --- 0.47930 0.48280 0.49287 0.51268 0.52173 Eigenvalues --- 0.52515 0.53860 0.54317 0.56383 0.59295 Eigenvalues --- 0.64007 0.67838 1.26133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.90276175D-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= 2.16942035D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 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2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 -0.00000 -0.00000 -3.11634 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.804245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695199 2 9 0 -2.003129 10.812773 2.790484 3 9 0 2.382334 9.359612 -0.049472 4 8 0 1.084526 8.430859 4.470819 5 7 0 1.112614 11.208236 5.094551 6 7 0 2.114115 10.936108 5.958494 7 7 0 2.699044 12.629212 4.575606 8 7 0 -0.487527 7.380563 6.491538 9 7 0 3.764025 4.202898 11.977351 10 6 0 3.038408 11.812933 5.606707 11 6 0 1.479368 12.215155 4.279693 12 6 0 -0.110890 10.438692 5.110345 13 6 0 -0.054233 9.196522 4.177880 14 6 0 -1.351268 8.341297 4.376554 15 6 0 -1.364431 7.115305 3.453925 16 6 0 -1.472843 7.893724 5.807508 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980637 4.685575 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109517 6.367891 10.064135 22 6 0 0.820630 5.792446 10.914126 23 6 0 2.016765 5.277909 10.392550 24 6 0 2.266463 5.349266 9.015130 25 6 0 1.326688 5.924090 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183168 9.291829 1.968384 28 6 0 1.294975 9.718858 0.653792 29 6 0 0.327562 10.500702 0.041343 30 6 0 -0.791200 10.863458 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989768 11.868480 6.118735 33 1 0 0.834759 12.611502 3.507607 34 1 0 0.911036 7.992848 5.326940 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019392 6.782791 10.485357 38 1 0 0.631884 5.746154 11.981244 39 1 0 3.191856 4.952026 8.611901 40 1 0 1.515554 5.972979 7.107180 41 1 0 1.958833 8.682244 2.414586 42 1 0 0.449147 10.815763 -0.988881 43 1 0 -1.580379 11.473008 0.358542 44 1 0 -0.939875 11.090011 4.828553 45 1 0 -0.258185 10.114531 6.141988 46 1 0 -0.481613 6.497546 3.633678 47 1 0 -2.257025 6.511272 3.636149 48 1 0 -1.367284 7.422574 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895249 5.611646 2.846692 0.000000 6 N 5.923752 5.196460 6.217148 3.090227 1.350354 7 N 7.629522 5.347574 5.672913 4.499313 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702324 13.158466 9.022383 10.172398 10 C 7.206464 5.860761 6.200127 4.067716 2.082461 11 C 6.598679 4.038837 5.264138 3.809637 1.346250 12 C 4.088242 3.016995 5.831319 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716195 3.810428 5.599013 2.960093 5.057618 16 C 1.738015 4.231370 7.163479 2.935199 4.263671 17 C 1.715054 6.341180 9.529456 4.983077 5.920579 18 C 2.543572 6.356377 8.781546 4.079587 5.339299 19 C 8.190033 11.585162 12.257487 7.987351 9.171817 20 C 3.983392 7.641379 9.480794 4.757584 6.050834 21 C 4.700281 8.732053 10.837193 6.080030 7.044098 22 C 6.074745 9.958456 11.634606 6.967572 7.955092 23 C 6.765589 10.226714 11.217386 6.773260 8.003441 24 C 6.297204 9.318022 9.912784 5.616400 7.143517 25 C 4.981809 7.997853 8.974260 4.478133 6.119562 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033972 4.687414 29 C 7.840894 3.617635 2.352110 4.947475 5.162541 30 C 6.927193 2.343956 3.609552 4.798194 4.724127 31 C 5.606862 1.355061 4.068234 3.686640 3.691419 32 H 7.989816 6.935891 6.850185 4.793047 3.124563 33 H 6.787565 3.435592 5.061876 4.297434 2.136527 34 H 4.110212 4.783090 5.739212 0.977187 3.230072 35 H 2.843673 2.290844 6.229623 3.356775 4.117445 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741829 11.366370 6.581585 7.293202 38 H 6.771749 10.820536 12.683031 7.988680 8.802953 39 H 7.122531 9.758336 9.752000 5.804453 7.472293 40 H 4.925499 7.378252 7.964813 3.630063 5.623251 41 H 6.562142 4.514155 2.590321 2.248488 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132077 43 H 7.368068 2.555185 4.509547 5.767774 5.454548 44 H 4.155994 2.315404 6.150323 3.361140 2.073027 45 H 3.492621 3.842518 6.773213 2.725881 2.042646 46 H 4.210569 4.652652 5.473500 2.625128 5.183273 47 H 3.465305 4.391187 6.574229 3.943026 5.961785 48 H 4.611166 3.470750 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432212 0.000000 9 N 9.180684 11.266001 7.633308 0.000000 10 C 1.321701 1.358178 5.732455 9.951093 0.000000 11 C 2.203915 1.321597 5.668706 11.343275 2.086470 12 C 2.432576 3.602784 3.376641 10.052655 3.471741 13 C 3.301284 4.418380 2.972956 10.017342 4.295530 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742098 6.940690 3.172762 10.364940 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.019006 8.034518 2.306626 7.760896 7.335293 18 C 5.233564 7.363957 1.378587 6.863107 6.539268 19 C 8.245626 10.389558 6.487468 1.163013 9.101149 20 C 5.623008 7.863525 2.462836 5.393642 6.844605 21 C 6.532185 8.787270 3.732539 4.832382 7.708864 22 C 7.258695 9.510344 4.877773 3.510083 8.326673 23 C 7.189266 9.399149 5.090238 2.592327 8.164225 24 C 6.370167 8.537804 4.251958 3.511639 7.347940 25 C 5.536009 7.732278 2.870936 4.834363 6.648141 26 C 4.037258 4.386130 4.430074 11.353619 4.670805 27 C 4.414894 4.498179 5.186818 11.521175 4.799508 28 C 5.503867 5.081555 6.536376 12.835304 5.652971 29 C 6.196291 5.542024 7.211426 13.926231 6.328026 30 C 5.934079 5.447012 6.692510 13.798060 6.230428 31 C 4.923375 4.889166 5.367316 12.578117 5.451633 32 H 2.100731 2.150797 6.350319 9.650673 1.081825 33 H 3.232730 2.148604 6.165631 12.289092 3.146427 34 H 3.241765 5.025669 1.920199 8.168919 4.381441 35 H 5.086012 6.137249 3.322344 10.949205 6.145972 36 H 6.887751 8.923055 3.350449 7.716745 8.187714 37 H 6.896477 9.106732 4.073181 5.635865 8.097486 38 H 8.087407 10.319550 5.836202 3.491699 9.123151 39 H 6.634104 8.687561 4.891992 3.494972 7.491781 40 H 5.129367 7.219068 2.524410 5.648661 6.218967 41 H 4.202773 4.560316 4.929563 10.713064 4.599601 42 H 7.145112 6.270100 8.284602 14.927879 7.155446 43 H 6.730305 6.118325 7.453595 14.711013 6.999427 44 H 3.259955 3.959148 4.090250 10.984732 4.117629 45 H 2.517234 4.185974 2.765748 9.229141 3.746814 46 H 5.642996 6.971452 2.991174 9.638866 6.673584 47 H 6.639226 7.929338 3.469875 10.543116 7.748052 48 H 6.090170 6.953725 4.180072 11.327870 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387395 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897250 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789186 4.818858 3.915598 4.673361 18 C 6.673988 4.387663 4.272270 3.671221 4.347378 19 C 10.380646 8.974899 8.933167 8.921608 9.263518 20 C 7.389528 5.369214 5.285665 4.934194 5.478726 21 C 8.377042 6.411823 6.530866 6.146939 6.769662 22 C 9.257474 7.492610 7.598034 7.345314 7.885369 23 C 9.261814 7.685200 7.633262 7.544548 7.934294 24 C 8.377608 6.841156 6.601969 6.599744 6.872357 25 C 7.400264 5.642008 5.346226 5.237601 5.562118 26 C 3.316560 2.517995 1.524987 2.537873 2.998596 27 C 3.738412 3.586335 2.534190 3.623004 3.665289 28 C 4.405980 4.728158 3.809514 4.770663 4.657432 29 C 4.714830 5.088307 4.354032 5.125969 5.096025 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591887 4.875287 5.920093 34 H 4.387210 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738531 2.169111 1.093521 2.154688 36 H 8.130624 5.747296 5.878158 4.951789 5.672470 37 H 8.617694 6.563669 6.822162 6.313205 7.047742 38 H 10.093568 8.353496 8.559690 8.276411 8.864256 39 H 8.628655 7.298804 6.943586 7.075684 7.214170 40 H 6.852792 5.155120 4.629931 4.613450 4.790146 41 H 4.023677 3.825700 2.725092 3.862943 3.818325 42 H 5.547749 6.136479 5.437899 6.176760 6.059783 43 H 5.028743 5.080240 4.700942 5.099463 5.349543 44 H 2.723955 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091359 2.177626 2.730557 4.176700 46 H 6.078967 4.224999 2.786267 2.169697 1.092385 47 H 6.849019 4.712089 3.515158 2.172001 1.093063 48 H 5.880950 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766873 27 C 4.873189 7.238630 6.555015 10.530687 7.372203 28 C 6.128028 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771502 32 H 6.762815 7.931658 7.047672 8.894239 7.142133 33 H 5.733411 7.629116 7.224377 11.296849 8.087428 34 H 2.433856 4.184537 3.169449 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742229 2.729809 4.583454 2.163039 38 H 6.867092 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034318 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385065 5.144570 5.013275 9.890844 6.134809 45 H 2.553283 3.924048 3.538632 8.137549 4.485997 46 H 2.767199 4.798650 4.189570 8.574600 5.085538 47 H 2.690895 4.482727 4.394984 9.433023 5.580774 48 H 3.436289 5.707283 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081602 9.037362 7.929036 6.717920 27 C 8.704116 9.612669 9.368725 8.147021 7.061721 28 C 10.087425 10.996189 10.727834 9.484149 8.423177 29 C 10.850232 11.858676 11.716589 10.527368 9.385012 30 C 10.333488 11.441875 11.462634 10.367933 9.136649 31 C 8.979494 10.111669 10.193815 9.151513 7.888628 32 H 7.913710 8.364054 8.099004 7.338871 6.830120 33 H 9.102878 10.067583 10.128236 9.226193 8.169189 34 H 5.111070 6.005546 5.852686 4.735868 3.543505 35 H 6.804323 8.074476 8.403945 7.546633 6.171402 36 H 2.932412 4.252805 5.275471 5.287846 4.290947 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255296 9.049233 8.674143 7.400713 6.416706 42 H 11.927482 12.924909 12.753910 11.544065 10.423577 43 H 11.064547 12.225137 12.328829 11.279846 10.015879 44 H 7.099242 8.258194 8.572066 7.795138 6.558498 45 H 5.426109 6.528213 6.829025 6.110363 4.919285 46 H 6.442519 7.429531 7.308335 6.150650 4.920404 47 H 6.778743 7.934584 8.089216 7.123597 5.811792 48 H 7.832749 8.935561 8.935736 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641977 5.633964 6.461299 7.226151 7.233162 33 H 3.159563 3.675707 4.089431 4.089953 3.621202 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342182 9.147971 10.518387 11.167568 10.526387 38 H 10.059775 10.636404 12.022198 12.855333 12.392435 39 H 8.152413 8.185660 9.468492 10.604077 10.586470 40 H 5.899035 6.126375 7.465017 8.475710 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929832 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654137 4.734219 5.439200 5.222372 47 H 4.008189 4.727353 5.639128 5.959721 5.405589 48 H 2.666691 3.192150 3.927894 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119212 4.162229 0.000000 34 H 4.435809 5.012590 4.964651 0.000000 35 H 2.833297 7.123865 4.786845 3.481434 0.000000 36 H 7.858160 8.734130 8.552675 5.226872 5.206687 37 H 9.148979 8.367993 9.279048 5.639154 6.817560 38 H 11.046152 9.117416 10.907643 7.028892 8.943164 39 H 9.447332 7.395260 9.501436 5.023913 8.084838 40 H 7.130741 6.469597 7.582242 2.759450 5.630026 41 H 3.369485 5.291268 4.230521 3.170954 4.522796 42 H 3.390732 8.010145 4.857137 6.933382 6.064862 43 H 2.136296 8.022640 4.128640 6.557717 4.576866 44 H 2.807659 5.154800 2.684987 3.642346 2.563059 45 H 4.106987 4.595866 3.790692 2.555958 3.020456 46 H 4.248094 7.417256 6.255332 2.653778 3.062839 47 H 4.428316 8.595658 6.840208 3.884643 2.513979 48 H 3.064998 7.890096 5.743607 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305411 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809943 10.094670 7.337682 5.436640 42 H 11.095403 12.250698 13.926897 11.579330 9.493997 43 H 9.730045 11.174311 13.144511 11.550557 9.240089 44 H 6.035829 7.110408 9.065773 8.310222 6.115987 45 H 4.829712 5.526734 7.346554 6.682418 4.607624 46 H 5.809675 6.878669 8.454959 6.376967 4.040924 47 H 5.372871 6.965423 8.864074 7.541860 5.154627 48 H 6.703384 8.112800 9.924998 8.087715 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987247 4.531879 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896815 6.873348 5.984930 4.911371 4.822661 48 H 3.556671 5.131635 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497950571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000022 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3254 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2818 2697. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000060 -0.000000032 2 9 0.000000227 0.000000682 0.000000372 3 9 0.000000093 0.000000820 0.000000161 4 8 -0.000000010 0.000000104 -0.000000195 5 7 0.000000255 0.000000076 0.000000460 6 7 0.000000247 -0.000000278 0.000000560 7 7 0.000000129 0.000000055 0.000000681 8 7 -0.000000154 -0.000000062 -0.000000253 9 7 -0.000000468 -0.000001445 -0.000000777 10 6 0.000000307 -0.000000455 0.000000560 11 6 0.000000352 0.000000106 0.000000681 12 6 0.000000305 0.000000083 0.000000294 13 6 0.000000155 0.000000339 0.000000184 14 6 0.000000045 0.000000206 -0.000000023 15 6 -0.000000159 0.000000531 -0.000000231 16 6 -0.000000079 0.000000044 -0.000000140 17 6 -0.000000109 -0.000000188 -0.000000355 18 6 -0.000000135 -0.000000388 -0.000000082 19 6 -0.000000297 -0.000001325 -0.000000605 20 6 -0.000000207 -0.000000513 -0.000000440 21 6 -0.000000225 -0.000000778 -0.000000472 22 6 -0.000000261 -0.000001001 -0.000000514 23 6 -0.000000372 -0.000001007 -0.000000543 24 6 -0.000000402 -0.000000766 -0.000000643 25 6 -0.000000241 -0.000000584 -0.000000410 26 6 0.000000184 0.000000509 0.000000173 27 6 0.000000144 0.000000503 0.000000138 28 6 0.000000115 0.000000771 0.000000177 29 6 0.000000267 0.000000983 0.000000342 30 6 0.000000222 0.000000927 0.000000466 31 6 0.000000078 0.000000757 0.000000221 32 1 0.000000334 -0.000000430 0.000000646 33 1 0.000000422 0.000000301 0.000000786 34 1 -0.000000089 -0.000000070 0.000000078 35 1 0.000000078 0.000000517 0.000000053 36 1 -0.000000157 -0.000000377 -0.000000249 37 1 -0.000000197 -0.000000762 -0.000000302 38 1 -0.000000290 -0.000001186 -0.000000479 39 1 -0.000000332 -0.000000829 -0.000000604 40 1 -0.000000232 -0.000000421 -0.000000443 41 1 0.000000006 0.000000419 0.000000060 42 1 0.000000259 0.000001133 0.000000416 43 1 0.000000295 0.000001078 0.000000513 44 1 0.000000227 0.000000215 0.000000433 45 1 0.000000097 -0.000000016 0.000000316 46 1 -0.000000144 0.000000421 -0.000000362 47 1 -0.000000157 0.000000543 -0.000000391 48 1 -0.000000072 0.000000697 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000039 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= -1.46D-11 DEPred=-9.80D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00219 0.00261 0.00306 0.00394 0.00496 Eigenvalues --- 0.00811 0.00944 0.01314 0.01470 0.01637 Eigenvalues --- 0.01795 0.01915 0.02045 0.02067 0.02079 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02262 0.02276 0.02295 0.02423 Eigenvalues --- 0.02466 0.02491 0.03106 0.04606 0.04715 Eigenvalues --- 0.04895 0.05162 0.05497 0.05557 0.05586 Eigenvalues --- 0.05846 0.06047 0.06207 0.06635 0.07307 Eigenvalues --- 0.07408 0.08450 0.08674 0.09840 0.12554 Eigenvalues --- 0.15083 0.15449 0.15760 0.15939 0.15956 Eigenvalues --- 0.15994 0.16002 0.16003 0.16010 0.16017 Eigenvalues --- 0.16025 0.16115 0.16210 0.16915 0.18647 Eigenvalues --- 0.19228 0.19333 0.20758 0.21787 0.22042 Eigenvalues --- 0.22292 0.22685 0.22985 0.23379 0.23701 Eigenvalues --- 0.23975 0.24490 0.24670 0.24815 0.24987 Eigenvalues --- 0.25046 0.25183 0.25804 0.26159 0.26977 Eigenvalues --- 0.27160 0.28670 0.29380 0.29793 0.31049 Eigenvalues --- 0.32479 0.33554 0.34444 0.34482 0.34531 Eigenvalues --- 0.34661 0.34692 0.34818 0.34876 0.35346 Eigenvalues --- 0.35414 0.35444 0.35459 0.35499 0.35521 Eigenvalues --- 0.35713 0.35962 0.36057 0.36458 0.36752 Eigenvalues --- 0.39310 0.40643 0.40990 0.41927 0.42324 Eigenvalues --- 0.43217 0.44226 0.45343 0.45614 0.46440 Eigenvalues --- 0.46764 0.46885 0.47116 0.47408 0.47561 Eigenvalues --- 0.47929 0.48277 0.49188 0.51288 0.52150 Eigenvalues --- 0.52576 0.53898 0.54268 0.56385 0.59271 Eigenvalues --- 0.63937 0.67866 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.06733057D-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= 2.18577671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56634 0.00000 0.00000 0.00002 0.00002 -1.56632 D15 2.57042 0.00000 0.00000 0.00002 0.00002 2.57044 D16 0.53112 0.00000 0.00000 0.00002 0.00002 0.53114 D17 1.54004 0.00000 0.00000 0.00002 0.00002 1.54007 D18 -0.60638 0.00000 0.00000 0.00002 0.00002 -0.60636 D19 -2.64568 0.00000 0.00000 0.00003 0.00003 -2.64566 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.027119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812770 2.790486 3 9 0 2.382341 9.359621 -0.049468 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208236 5.094551 6 7 0 2.114128 10.936097 5.958473 7 7 0 2.699023 12.629234 4.575610 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038409 11.812936 5.606689 11 6 0 1.479345 12.215174 4.279708 12 6 0 -0.110888 10.438685 5.110348 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115301 3.453921 16 6 0 -1.472843 7.893718 5.807506 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109508 6.367913 10.064138 22 6 0 0.820638 5.792469 10.914129 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266450 5.349242 9.015128 25 6 0 1.326676 5.924066 8.173672 26 6 0 0.066395 9.648061 2.726279 27 6 0 1.183173 9.291831 1.968386 28 6 0 1.294980 9.718864 0.653795 29 6 0 0.327568 10.500708 0.041346 30 6 0 -0.791196 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989777 11.868480 6.118703 33 1 0 0.834720 12.611531 3.507641 34 1 0 0.911038 7.992841 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733152 7.070301 8.958603 37 1 0 -1.019374 6.782833 10.485360 38 1 0 0.631900 5.746196 11.981250 39 1 0 3.191834 4.951983 8.611898 40 1 0 1.515535 5.972937 7.107175 41 1 0 1.958838 8.682246 2.414588 42 1 0 0.449153 10.815772 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939876 11.090001 4.828560 45 1 0 -0.258179 10.114521 6.141991 46 1 0 -0.481609 6.497543 3.633674 47 1 0 -2.257021 6.511267 3.636144 48 1 0 -1.367280 7.422572 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846699 0.000000 6 N 5.923761 5.196455 6.217120 3.090219 1.350354 7 N 7.629519 5.347562 5.672919 4.499333 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206471 5.860752 6.200104 4.067721 2.082461 11 C 6.598671 4.038828 5.264158 3.809659 1.346250 12 C 4.088239 3.016997 5.831319 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341176 9.529458 4.983077 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171818 20 C 3.983391 7.641375 9.480796 4.757584 6.050834 21 C 4.700281 8.732042 10.837189 6.080022 7.044081 22 C 6.074745 9.958446 11.634602 6.967565 7.955078 23 C 6.765588 10.226710 11.217388 6.773259 8.003441 24 C 6.297203 9.318025 9.912794 5.616406 7.143534 25 C 4.981807 7.997857 8.974269 4.478141 6.119580 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687409 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724122 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989828 6.935881 6.850150 4.793046 3.124563 33 H 6.787548 3.435583 5.061925 4.297464 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424573 8.741810 11.366359 6.581572 7.293172 38 H 6.771749 10.820522 12.683023 7.988670 8.802930 39 H 7.122529 9.758344 9.752017 5.804465 7.472322 40 H 4.925497 7.378264 7.964831 3.630082 5.623287 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155984 2.315406 6.150325 3.361141 2.073025 45 H 3.492620 3.842523 6.773211 2.725881 2.042647 46 H 4.210572 4.652651 5.473503 2.625123 5.183274 47 H 3.465310 4.391187 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432222 0.000000 9 N 9.180689 11.266019 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951109 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376638 10.052648 3.471741 13 C 3.301277 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979297 17 C 6.019016 8.034518 2.306626 7.760895 7.335303 18 C 5.233572 7.363963 1.378587 6.863107 6.539279 19 C 8.245631 10.389575 6.487468 1.163013 9.101164 20 C 5.623016 7.863534 2.462835 5.393642 6.844618 21 C 6.532178 8.787259 3.732536 4.832382 7.708859 22 C 7.258688 9.510337 4.877771 3.510083 8.326671 23 C 7.189272 9.399163 5.090238 2.592327 8.164241 24 C 6.370188 8.537840 4.251959 3.511639 7.347973 25 C 5.536032 7.732313 2.870938 4.834363 6.648174 26 C 4.037243 4.386131 4.430074 11.353618 4.670793 27 C 4.414871 4.498186 5.186820 11.521175 4.799491 28 C 5.503842 5.081557 6.536378 12.835305 5.652950 29 C 6.196269 5.542018 7.211426 13.926231 6.328004 30 C 5.934062 5.447002 6.692510 13.798058 6.230409 31 C 4.923362 4.889159 5.367315 12.578115 5.451619 32 H 2.100731 2.150797 6.350332 9.650695 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241762 5.025686 1.920200 8.168917 4.381448 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887764 8.923054 3.350449 7.716743 8.187724 37 H 6.896459 9.106702 4.073176 5.635865 8.097466 38 H 8.087393 10.319531 5.836199 3.491699 9.123138 39 H 6.634134 8.687616 4.891995 3.494971 7.491828 40 H 5.129405 7.219125 2.524414 5.648661 6.219019 41 H 4.202747 4.560329 4.929565 10.713065 4.599587 42 H 7.145088 6.270093 8.284602 14.927880 7.155421 43 H 6.730291 6.118311 7.453594 14.711011 6.999408 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517242 4.185974 2.765744 9.229130 3.746819 46 H 5.642987 6.971463 2.991174 9.638868 6.673583 47 H 6.639223 7.929344 3.469875 10.543117 7.748052 48 H 6.090161 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789180 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377025 6.411802 6.530856 6.146936 6.769666 22 C 9.257461 7.492592 7.598025 7.345311 7.885373 23 C 9.261821 7.685192 7.633259 7.544547 7.934296 24 C 8.377635 6.841160 6.601973 6.599745 6.872355 25 C 7.400291 5.642015 5.346232 5.237603 5.562116 26 C 3.316570 2.517995 1.524988 2.537874 2.998598 27 C 3.738430 3.586334 2.534190 3.623005 3.665292 28 C 4.405996 4.728158 3.809514 4.770664 4.657435 29 C 4.714837 5.088307 4.354032 5.125969 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636973 31 C 3.686111 3.113827 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639456 33 H 1.081077 2.860788 3.591904 4.875293 5.920109 34 H 4.387227 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130616 5.747290 5.878157 4.951790 5.672474 37 H 8.617659 6.563638 6.822146 6.313200 7.047747 38 H 10.093542 8.353471 8.559677 8.276407 8.864261 39 H 8.628699 7.298816 6.943596 7.075686 7.214166 40 H 6.852840 5.155140 4.629946 4.613454 4.790141 41 H 4.023701 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059786 43 H 5.028737 5.080241 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730559 4.176700 46 H 6.078981 4.224997 2.786266 2.169696 1.092385 47 H 6.849026 4.712088 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931673 7.047688 8.894261 7.142151 33 H 5.733410 7.629102 7.224372 11.296855 8.087427 34 H 2.433857 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867089 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765560 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877078 44 H 3.385057 5.144558 5.013264 9.890834 6.134797 45 H 2.553283 3.924042 3.538625 8.137539 4.485987 46 H 2.767200 4.798654 4.189573 8.574602 5.085540 47 H 2.690895 4.482732 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081594 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061729 28 C 10.087418 10.996183 10.727834 9.484158 8.423186 29 C 10.850225 11.858669 11.716589 10.527375 9.385020 30 C 10.333479 11.441867 11.462632 10.367938 9.136655 31 C 8.979485 10.111660 10.193813 9.151518 7.888634 32 H 7.913712 8.364058 8.099025 7.338910 6.830159 33 H 9.102856 10.067566 10.128240 9.226219 8.169215 34 H 5.111062 6.005540 5.852684 4.735873 3.543512 35 H 6.804319 8.074473 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674144 7.400722 6.416716 42 H 11.927475 12.924903 12.753910 11.544073 10.423585 43 H 11.064537 12.225128 12.328826 11.279851 10.015885 44 H 7.099218 8.258172 8.572055 7.795139 6.558500 45 H 5.426085 6.528191 6.829015 6.110364 4.919290 46 H 6.442525 7.429536 7.308337 6.150648 4.920402 47 H 6.778751 7.934591 8.089217 7.123592 5.811786 48 H 7.832751 8.935563 8.935738 7.822560 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641961 5.633940 6.461269 7.226121 7.233139 33 H 3.159590 3.675750 4.089475 4.089985 3.621219 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342167 9.147958 10.518374 11.167554 10.526371 38 H 10.059763 10.636394 12.022188 12.855322 12.392423 39 H 8.152425 8.185674 9.468507 10.604090 10.586482 40 H 5.899050 6.126392 7.465034 8.475725 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654139 4.734222 5.439202 5.222372 47 H 4.008190 4.727355 5.639131 5.959724 5.405590 48 H 2.666692 3.192153 3.927897 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490849 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012594 4.964672 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734148 8.552656 5.226872 5.206688 37 H 9.148963 8.367980 9.279006 5.639142 6.817553 38 H 11.046139 9.117410 10.907613 7.028883 8.943159 39 H 9.447342 7.395314 9.501479 5.023923 8.084841 40 H 7.130755 6.469651 7.582288 2.759469 5.630030 41 H 3.369485 5.291244 4.230566 3.170955 4.522796 42 H 3.390732 8.010111 4.857168 6.933383 6.064861 43 H 2.136295 8.022618 4.128645 6.557717 4.576864 44 H 2.807662 5.154801 2.684972 3.642343 2.563055 45 H 4.106989 4.595873 3.790685 2.555955 3.020460 46 H 4.248094 7.417252 6.255355 2.653776 3.062839 47 H 4.428317 8.595657 6.840220 3.884643 2.513980 48 H 3.065000 7.890087 5.743627 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809931 10.094661 7.337697 5.436659 42 H 11.095403 12.250684 13.926887 11.579343 9.494012 43 H 9.730043 11.174294 13.144498 11.550568 9.240102 44 H 6.035817 7.110373 9.065744 8.310231 6.116001 45 H 4.829707 5.526700 7.346526 6.682427 4.607641 46 H 5.809679 6.878676 8.454966 6.376963 4.040917 47 H 5.372876 6.965435 8.864085 7.541852 5.154613 48 H 6.703387 8.112803 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494979 6.393855 6.057147 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543204 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496614999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000019 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 395. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1284. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3642 725. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 0.000000080 -0.000000144 2 9 0.000000241 0.000000684 0.000000388 3 9 0.000000139 0.000000788 0.000000149 4 8 0.000000008 0.000000110 0.000000053 5 7 0.000000279 -0.000000070 0.000000581 6 7 0.000000147 -0.000000154 0.000000367 7 7 0.000000557 -0.000000043 0.000000735 8 7 -0.000000134 -0.000000109 -0.000000204 9 7 -0.000000471 -0.000001448 -0.000000781 10 6 0.000000227 -0.000000265 0.000000665 11 6 0.000000289 0.000000051 0.000000653 12 6 0.000000149 0.000000125 0.000000351 13 6 0.000000020 0.000000237 0.000000061 14 6 -0.000000035 0.000000380 -0.000000056 15 6 -0.000000098 0.000000518 -0.000000277 16 6 -0.000000020 0.000000089 -0.000000081 17 6 -0.000000139 -0.000000260 -0.000000181 18 6 -0.000000106 -0.000000272 -0.000000392 19 6 -0.000000175 -0.000001389 -0.000000476 20 6 -0.000000217 -0.000000568 -0.000000371 21 6 -0.000000233 -0.000000787 -0.000000379 22 6 -0.000000447 -0.000000958 -0.000000429 23 6 -0.000000374 -0.000001000 -0.000000649 24 6 -0.000000248 -0.000000803 -0.000000663 25 6 -0.000000303 -0.000000524 -0.000000489 26 6 0.000000104 0.000000512 0.000000181 27 6 0.000000034 0.000000572 0.000000187 28 6 0.000000152 0.000000765 0.000000247 29 6 0.000000204 0.000000965 0.000000336 30 6 0.000000212 0.000000944 0.000000432 31 6 0.000000252 0.000000667 0.000000388 32 1 0.000000277 -0.000000433 0.000000612 33 1 0.000000358 0.000000319 0.000000688 34 1 -0.000000032 -0.000000011 -0.000000136 35 1 0.000000051 0.000000440 0.000000071 36 1 -0.000000177 -0.000000341 -0.000000291 37 1 -0.000000183 -0.000000807 -0.000000320 38 1 -0.000000290 -0.000001213 -0.000000473 39 1 -0.000000307 -0.000000815 -0.000000616 40 1 -0.000000223 -0.000000391 -0.000000429 41 1 0.000000043 0.000000395 0.000000028 42 1 0.000000248 0.000001147 0.000000395 43 1 0.000000300 0.000001085 0.000000501 44 1 0.000000233 0.000000236 0.000000472 45 1 0.000000157 -0.000000087 0.000000240 46 1 -0.000000177 0.000000393 -0.000000370 47 1 -0.000000167 0.000000558 -0.000000377 48 1 -0.000000079 0.000000690 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000039 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 DE= 3.55D-11 DEPred=-8.03D-12 R=-4.42D+00 Trust test=-4.42D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00242 0.00318 0.00392 0.00552 Eigenvalues --- 0.00803 0.00943 0.01310 0.01477 0.01638 Eigenvalues --- 0.01795 0.01915 0.02045 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02262 0.02278 0.02292 0.02425 Eigenvalues --- 0.02467 0.02493 0.03106 0.04611 0.04713 Eigenvalues --- 0.04913 0.05170 0.05495 0.05549 0.05587 Eigenvalues --- 0.05926 0.06020 0.06201 0.06638 0.07296 Eigenvalues --- 0.07358 0.08454 0.08660 0.09843 0.12584 Eigenvalues --- 0.15112 0.15473 0.15716 0.15938 0.15960 Eigenvalues --- 0.15993 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16026 0.16112 0.16217 0.16927 0.18562 Eigenvalues --- 0.19260 0.19333 0.20806 0.21805 0.22037 Eigenvalues --- 0.22232 0.22661 0.22985 0.23381 0.23710 Eigenvalues --- 0.23976 0.24490 0.24678 0.24818 0.24984 Eigenvalues --- 0.25043 0.25186 0.25808 0.26161 0.27007 Eigenvalues --- 0.27162 0.28651 0.29376 0.29809 0.31074 Eigenvalues --- 0.32467 0.33492 0.34448 0.34484 0.34530 Eigenvalues --- 0.34655 0.34695 0.34824 0.34897 0.35347 Eigenvalues --- 0.35414 0.35447 0.35459 0.35499 0.35522 Eigenvalues --- 0.35714 0.35965 0.36064 0.36459 0.36680 Eigenvalues --- 0.39306 0.40575 0.41121 0.42040 0.42326 Eigenvalues --- 0.43225 0.44151 0.45352 0.45606 0.46439 Eigenvalues --- 0.46756 0.46850 0.47036 0.47423 0.47564 Eigenvalues --- 0.47928 0.48280 0.49291 0.51253 0.52170 Eigenvalues --- 0.52504 0.53854 0.54294 0.56361 0.59306 Eigenvalues --- 0.64067 0.67872 1.26185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.73396419D-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= 2.13831457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 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0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.348276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977468 6.695200 2 9 0 -2.003129 10.812774 2.790484 3 9 0 2.382331 9.359608 -0.049473 4 8 0 1.084526 8.430862 4.470820 5 7 0 1.112614 11.208237 5.094551 6 7 0 2.114111 10.936112 5.958500 7 7 0 2.699051 12.629206 4.575604 8 7 0 -0.487527 7.380565 6.491539 9 7 0 3.764025 4.202896 11.977351 10 6 0 3.038407 11.812933 5.606713 11 6 0 1.479375 12.215150 4.279687 12 6 0 -0.110891 10.438695 5.110344 13 6 0 -0.054234 9.196524 4.177880 14 6 0 -1.351268 8.341299 4.376555 15 6 0 -1.364432 7.115306 3.453926 16 6 0 -1.472843 7.893726 5.807509 17 6 0 -2.182967 7.278228 8.052159 18 6 0 -0.862868 7.032153 7.771472 19 6 0 2.980638 4.685574 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109520 6.367883 10.064135 22 6 0 0.820627 5.792438 10.914125 23 6 0 2.016766 5.277908 10.392549 24 6 0 2.266467 5.349274 9.015130 25 6 0 1.326692 5.924098 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183166 9.291828 1.968384 28 6 0 1.294972 9.718855 0.653791 29 6 0 0.327560 10.500699 0.041341 30 6 0 -0.791201 10.863457 0.784794 31 6 0 -0.900690 10.436256 2.098347 32 1 0 3.989765 11.868482 6.118745 33 1 0 0.834771 12.611492 3.507596 34 1 0 0.911036 7.992850 5.326940 35 1 0 -2.211548 8.973730 4.140464 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019398 6.782777 10.485356 38 1 0 0.631878 5.746139 11.981242 39 1 0 3.191862 4.952039 8.611902 40 1 0 1.515561 5.972993 7.107182 41 1 0 1.958831 8.682243 2.414586 42 1 0 0.449144 10.815759 -0.988883 43 1 0 -1.580380 11.473007 0.358541 44 1 0 -0.939874 11.090015 4.828550 45 1 0 -0.258186 10.114534 6.141986 46 1 0 -0.481614 6.497547 3.633679 47 1 0 -2.257026 6.511274 3.636151 48 1 0 -1.367285 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717330 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442847 3.895250 5.611648 2.846690 0.000000 6 N 5.923749 5.196461 6.217158 3.090230 1.350354 7 N 7.629523 5.347577 5.672912 4.499307 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377568 9 N 9.350107 12.702326 13.158467 9.022384 10.172400 10 C 7.206462 5.860764 6.200135 4.067715 2.082461 11 C 6.598682 4.038839 5.264132 3.809629 1.346250 12 C 4.088244 3.016994 5.831320 2.422686 1.445479 13 C 4.036572 2.887096 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716193 3.810428 5.599011 2.960094 5.057617 16 C 1.738015 4.231370 7.163478 2.935199 4.263671 17 C 1.715054 6.341181 9.529455 4.983077 5.920580 18 C 2.543572 6.356378 8.781546 4.079587 5.339299 19 C 8.190033 11.585164 12.257487 7.987352 9.171818 20 C 3.983392 7.641380 9.480793 4.757585 6.050835 21 C 4.700281 8.732057 10.837195 6.080033 7.044104 22 C 6.074745 9.958460 11.634608 6.967575 7.955098 23 C 6.765589 10.226715 11.217385 6.773261 8.003442 24 C 6.297204 9.318021 9.912781 5.616398 7.143513 25 C 4.981809 7.997851 8.974256 4.478130 6.119557 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424583 3.625135 2.348262 2.648241 3.667496 28 C 7.594472 4.079165 1.343870 4.033972 4.687415 29 C 7.840894 3.617635 2.352110 4.947475 5.162543 30 C 6.927193 2.343956 3.609553 4.798193 4.724129 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989813 6.935894 6.850198 4.793047 3.124563 33 H 6.787570 3.435595 5.061861 4.297423 2.136527 34 H 4.110211 4.783089 5.739212 0.977187 3.230070 35 H 2.843673 2.290845 6.229623 3.356776 4.117446 36 H 2.449403 7.251534 10.609173 6.046983 6.844220 37 H 4.424573 8.741834 11.366373 6.581590 7.293213 38 H 6.771749 10.820541 12.683034 7.988684 8.802962 39 H 7.122531 9.758333 9.751996 5.804450 7.472285 40 H 4.925500 7.378248 7.964808 3.630057 5.623240 41 H 6.562141 4.514155 2.590320 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132079 43 H 7.368068 2.555185 4.509547 5.767774 5.454550 44 H 4.155998 2.315403 6.150323 3.361140 2.073027 45 H 3.492622 3.842517 6.773213 2.725881 2.042646 46 H 4.210568 4.652652 5.473498 2.625130 5.183272 47 H 3.465304 4.391187 6.574227 3.943027 5.961784 48 H 4.611165 3.470750 4.882384 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432209 0.000000 9 N 9.180685 11.265998 7.633309 0.000000 10 C 1.321701 1.358179 5.732453 9.951091 0.000000 11 C 2.203915 1.321597 5.668704 11.343274 2.086470 12 C 2.432576 3.602784 3.376643 10.052659 3.471741 13 C 3.301286 4.418378 2.972956 10.017343 4.295531 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742100 6.940688 3.172762 10.364940 6.788754 16 C 4.705864 6.430168 1.304637 8.894603 5.979288 17 C 6.019003 8.034518 2.306626 7.760896 7.335291 18 C 5.233561 7.363955 1.378586 6.863108 6.539265 19 C 8.245626 10.389555 6.487469 1.163013 9.101146 20 C 5.623007 7.863523 2.462836 5.393643 6.844602 21 C 6.532188 8.787275 3.732540 4.832383 7.708866 22 C 7.258698 9.510348 4.877774 3.510084 8.326676 23 C 7.189266 9.399146 5.090239 2.592328 8.164223 24 C 6.370162 8.537794 4.251957 3.511639 7.347931 25 C 5.536002 7.732268 2.870936 4.834364 6.648131 26 C 4.037264 4.386130 4.430074 11.353620 4.670809 27 C 4.414902 4.498177 5.186818 11.521176 4.799514 28 C 5.503876 5.081555 6.536376 12.835304 5.652978 29 C 6.196299 5.542026 7.211425 13.926232 6.328034 30 C 5.934084 5.447015 6.692510 13.798061 6.230434 31 C 4.923379 4.889168 5.367316 12.578118 5.451637 32 H 2.100731 2.150797 6.350316 9.650670 1.081825 33 H 3.232730 2.148604 6.165630 12.289091 3.146427 34 H 3.241767 5.025664 1.920198 8.168920 4.381440 35 H 5.086012 6.137250 3.322344 10.949206 6.145973 36 H 6.887748 8.923056 3.350449 7.716746 8.187712 37 H 6.896484 9.106742 4.073182 5.635865 8.097494 38 H 8.087413 10.319558 5.836203 3.491699 9.123157 39 H 6.634096 8.687546 4.891992 3.494972 7.491767 40 H 5.129355 7.219051 2.524408 5.648662 6.218952 41 H 4.202782 4.560312 4.929562 10.713064 4.599607 42 H 7.145119 6.270103 8.284601 14.927880 7.155454 43 H 6.730310 6.118329 7.453595 14.711014 6.999432 44 H 3.259953 3.959150 4.090253 10.984736 4.117629 45 H 2.517231 4.185974 2.765750 9.229146 3.746812 46 H 5.642999 6.971448 2.991173 9.638866 6.673585 47 H 6.639227 7.929336 3.469875 10.543115 7.748052 48 H 6.090174 6.953723 4.180072 11.327869 6.995308 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387391 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897247 3.919184 2.563630 1.534430 0.000000 16 C 5.452022 2.969482 2.522980 1.504239 2.481339 17 C 7.212314 4.789189 4.818859 3.915598 4.673359 18 C 6.673988 4.387665 4.272271 3.671221 4.347377 19 C 10.380645 8.974902 8.933168 8.921609 9.263518 20 C 7.389528 5.369217 5.285666 4.934194 5.478725 21 C 8.377049 6.411830 6.530870 6.146940 6.769660 22 C 9.257480 7.492617 7.598038 7.345314 7.885368 23 C 9.261814 7.685203 7.633263 7.544548 7.934294 24 C 8.377600 6.841155 6.601968 6.599743 6.872357 25 C 7.400257 5.642007 5.346224 5.237601 5.562119 26 C 3.316557 2.517995 1.524987 2.537873 2.998596 27 C 3.738406 3.586335 2.534190 3.623003 3.665288 28 C 4.405975 4.728158 3.809514 4.770663 4.657430 29 C 4.714827 5.088307 4.354032 5.125968 5.096024 30 C 4.381424 4.399276 3.851600 4.424444 4.636970 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221134 6.633467 7.639461 33 H 1.081077 2.860790 3.591882 4.875285 5.920087 34 H 4.387205 2.659588 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154687 36 H 8.130628 5.747299 5.878159 4.951789 5.672469 37 H 8.617706 6.563679 6.822167 6.313207 7.047740 38 H 10.093577 8.353505 8.559694 8.276412 8.864254 39 H 8.628643 7.298800 6.943583 7.075683 7.214171 40 H 6.852777 5.155114 4.629927 4.613449 4.790148 41 H 4.023670 3.825701 2.725092 3.862943 3.818324 42 H 5.547748 6.136479 5.437899 6.176759 6.059782 43 H 5.028744 5.080239 4.700942 5.099463 5.349543 44 H 2.723958 1.091256 2.189301 2.815845 4.227074 45 H 3.301494 1.091358 2.177625 2.730557 4.176699 46 H 6.078963 4.225000 2.786268 2.169697 1.092385 47 H 6.849017 4.712089 3.515158 2.172001 1.093063 48 H 5.880947 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425028 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297918 6.766873 27 C 4.873188 7.238629 6.555015 10.530687 7.372202 28 C 6.128027 8.531622 7.907973 11.865740 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737742 9.099773 31 C 4.533178 6.860412 6.616169 11.497048 7.771503 32 H 6.762813 7.931654 7.047668 8.894235 7.142128 33 H 5.733411 7.629121 7.224378 11.296848 8.087429 34 H 2.433855 4.184537 3.169449 7.105951 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583455 2.163039 38 H 6.867092 5.070340 4.648684 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687010 4.593497 2.152080 41 H 4.889794 7.134983 6.275429 9.765560 6.905902 42 H 7.643511 10.058954 9.632282 13.934540 10.621398 43 H 6.520282 8.783567 8.671076 13.632544 9.877081 44 H 3.385068 5.144575 5.013279 9.890849 6.134813 45 H 2.553284 3.924050 3.538635 8.137554 4.486001 46 H 2.767199 4.798648 4.189569 8.574600 5.085536 47 H 2.690894 4.482725 4.394983 9.433022 5.580773 48 H 3.436289 5.707282 5.403939 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081605 9.037363 7.929034 6.717918 27 C 8.704118 9.612671 9.368725 8.147019 7.061718 28 C 10.087427 10.996191 10.727834 9.484147 8.423174 29 C 10.850235 11.858679 11.716590 10.527366 9.385010 30 C 10.333491 11.441878 11.462635 10.367931 9.136647 31 C 8.979498 10.111672 10.193816 9.151511 7.888626 32 H 7.913711 8.364054 8.098999 7.338861 6.830110 33 H 9.102886 10.067590 10.128235 9.226186 8.169182 34 H 5.111073 6.005549 5.852687 4.735867 3.543502 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255298 9.049234 8.674143 7.400710 6.416704 42 H 11.927485 12.924911 12.753910 11.544063 10.423575 43 H 11.064550 12.225140 12.328830 11.279845 10.015878 44 H 7.099251 8.258202 8.572070 7.795139 6.558497 45 H 5.426117 6.528220 6.829030 6.110363 4.919285 46 H 6.442517 7.429529 7.308334 6.150650 4.920405 47 H 6.778740 7.934581 8.089215 7.123598 5.811793 48 H 7.832747 8.935559 8.935736 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385609 32 H 5.641983 5.633972 6.461310 7.226162 7.233170 33 H 3.159554 3.675694 4.089418 4.089942 3.621196 34 H 3.196342 3.611274 4.996481 5.879397 5.636407 35 H 2.764715 4.042673 5.000779 5.057817 4.104751 36 H 7.302341 8.314801 9.602633 10.032605 9.217938 37 H 8.342187 9.147975 10.518391 11.167573 10.526392 38 H 10.059779 10.636408 12.022201 12.855337 12.392440 39 H 8.152410 8.185656 9.468488 10.604073 10.586467 40 H 5.899030 6.126369 7.465012 8.475705 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929831 4.987089 4.052826 45 H 3.462660 4.491470 5.717443 6.140854 5.435485 46 H 3.324068 3.654136 4.734218 5.439199 5.222371 47 H 4.008188 4.727352 5.639126 5.959720 5.405588 48 H 2.666690 3.192148 3.927892 4.235056 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490872 0.000000 33 H 3.119207 4.162229 0.000000 34 H 4.435808 5.012589 4.964643 0.000000 35 H 2.833298 7.123866 4.786846 3.481433 0.000000 36 H 7.858161 8.734125 8.552681 5.226872 5.206686 37 H 9.148985 8.367998 9.279062 5.639158 6.817562 38 H 11.046157 9.117420 10.907654 7.028896 8.943166 39 H 9.447328 7.395246 9.501423 5.023910 8.084837 40 H 7.130737 6.469581 7.582227 2.759444 5.630024 41 H 3.369485 5.291277 4.230506 3.170954 4.522796 42 H 3.390732 8.010156 4.857127 6.933381 6.064862 43 H 2.136296 8.022647 4.128638 6.557716 4.576867 44 H 2.807658 5.154799 2.684991 3.642347 2.563061 45 H 4.106986 4.595863 3.790695 2.555959 3.020455 46 H 4.248094 7.417258 6.255325 2.653778 3.062839 47 H 4.428315 8.595659 6.840204 3.884643 2.513978 48 H 3.064998 7.890099 5.743600 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313135 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305412 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809946 10.094673 7.337678 5.436633 42 H 11.095402 12.250702 13.926901 11.579326 9.493992 43 H 9.730046 11.174317 13.144516 11.550554 9.240085 44 H 6.035833 7.110420 9.065783 8.310219 6.115982 45 H 4.829715 5.526745 7.346564 6.682416 4.607618 46 H 5.809673 6.878666 8.454956 6.376968 4.040926 47 H 5.372869 6.965418 8.864071 7.541863 5.154631 48 H 6.703383 8.112798 9.924997 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987246 4.531878 0.000000 45 H 4.567291 7.200092 6.086205 1.772392 0.000000 46 H 3.494976 6.393852 6.057147 4.767440 4.407281 47 H 4.896814 6.873346 5.984929 4.911372 4.822661 48 H 3.556670 5.131633 4.543201 4.416434 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497850103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000026 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 2480 2428. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2781 383. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 0.000000025 0.000000070 2 9 0.000000188 0.000000693 0.000000392 3 9 0.000000061 0.000000835 0.000000181 4 8 0.000000027 0.000000086 -0.000000308 5 7 0.000000069 -0.000000016 0.000000441 6 7 0.000000349 -0.000000271 0.000000674 7 7 0.000000104 -0.000000020 0.000000818 8 7 -0.000000069 -0.000000061 -0.000000301 9 7 -0.000000472 -0.000001442 -0.000000781 10 6 0.000000352 -0.000000379 0.000000386 11 6 0.000000482 0.000000194 0.000000689 12 6 0.000000346 0.000000061 0.000000258 13 6 0.000000200 0.000000365 0.000000243 14 6 0.000000086 0.000000132 -0.000000045 15 6 -0.000000183 0.000000541 -0.000000209 16 6 -0.000000144 0.000000054 -0.000000196 17 6 -0.000000152 -0.000000153 -0.000000412 18 6 -0.000000243 -0.000000414 0.000000070 19 6 -0.000000400 -0.000001261 -0.000000707 20 6 -0.000000190 -0.000000506 -0.000000431 21 6 -0.000000226 -0.000000784 -0.000000490 22 6 -0.000000159 -0.000001042 -0.000000564 23 6 -0.000000354 -0.000001021 -0.000000486 24 6 -0.000000429 -0.000000766 -0.000000557 25 6 -0.000000216 -0.000000592 -0.000000389 26 6 0.000000193 0.000000514 0.000000180 27 6 0.000000216 0.000000476 0.000000076 28 6 0.000000061 0.000000809 0.000000121 29 6 0.000000300 0.000000968 0.000000386 30 6 0.000000276 0.000000905 0.000000442 31 6 0.000000018 0.000000803 0.000000121 32 1 0.000000278 -0.000000445 0.000000625 33 1 0.000000389 0.000000311 0.000000765 34 1 -0.000000127 -0.000000095 0.000000179 35 1 0.000000078 0.000000561 0.000000047 36 1 -0.000000127 -0.000000378 -0.000000277 37 1 -0.000000191 -0.000000755 -0.000000299 38 1 -0.000000288 -0.000001179 -0.000000489 39 1 -0.000000341 -0.000000831 -0.000000601 40 1 -0.000000229 -0.000000430 -0.000000467 41 1 0.000000002 0.000000417 0.000000085 42 1 0.000000259 0.000001124 0.000000442 43 1 0.000000293 0.000001074 0.000000523 44 1 0.000000213 0.000000224 0.000000413 45 1 0.000000072 -0.000000007 0.000000370 46 1 -0.000000124 0.000000427 -0.000000355 47 1 -0.000000153 0.000000542 -0.000000392 48 1 -0.000000070 0.000000707 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000057 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= 3.05D-11 DEPred=-1.35D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00262 0.00305 0.00393 0.00495 Eigenvalues --- 0.00812 0.00944 0.01315 0.01470 0.01638 Eigenvalues --- 0.01795 0.01916 0.02045 0.02067 0.02079 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02214 0.02229 0.02234 Eigenvalues --- 0.02255 0.02263 0.02277 0.02295 0.02423 Eigenvalues --- 0.02469 0.02491 0.03104 0.04607 0.04715 Eigenvalues --- 0.04894 0.05164 0.05497 0.05558 0.05586 Eigenvalues --- 0.05840 0.06050 0.06209 0.06636 0.07311 Eigenvalues --- 0.07421 0.08448 0.08673 0.09839 0.12555 Eigenvalues --- 0.15081 0.15444 0.15774 0.15938 0.15956 Eigenvalues --- 0.15993 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16024 0.16110 0.16209 0.16918 0.18652 Eigenvalues --- 0.19229 0.19340 0.20764 0.21787 0.22041 Eigenvalues --- 0.22292 0.22672 0.22986 0.23377 0.23707 Eigenvalues --- 0.23972 0.24496 0.24673 0.24818 0.24986 Eigenvalues --- 0.25047 0.25185 0.25804 0.26166 0.26975 Eigenvalues --- 0.27165 0.28679 0.29380 0.29820 0.31055 Eigenvalues --- 0.32500 0.33558 0.34443 0.34483 0.34530 Eigenvalues --- 0.34651 0.34695 0.34815 0.34877 0.35345 Eigenvalues --- 0.35414 0.35448 0.35461 0.35500 0.35522 Eigenvalues --- 0.35713 0.35964 0.36061 0.36453 0.36756 Eigenvalues --- 0.39306 0.40620 0.41029 0.41985 0.42327 Eigenvalues --- 0.43236 0.44269 0.45336 0.45620 0.46472 Eigenvalues --- 0.46764 0.46887 0.47119 0.47397 0.47559 Eigenvalues --- 0.47930 0.48287 0.49184 0.51298 0.52148 Eigenvalues --- 0.52614 0.53908 0.54278 0.56404 0.59260 Eigenvalues --- 0.63923 0.67875 1.26161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.41348797D-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= 2.15918364D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 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-0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.659854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977463 6.695196 2 9 0 -2.003127 10.812769 2.790486 3 9 0 2.382342 9.359622 -0.049468 4 8 0 1.084528 8.430850 4.470817 5 7 0 1.112611 11.208235 5.094552 6 7 0 2.114129 10.936096 5.958472 7 7 0 2.699021 12.629236 4.575611 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764020 4.202898 11.977355 10 6 0 3.038409 11.812936 5.606688 11 6 0 1.479343 12.215176 4.279710 12 6 0 -0.110888 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115300 3.453920 16 6 0 -1.472843 7.893717 5.807505 17 6 0 -2.182967 7.278226 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980633 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109507 6.367916 10.064138 22 6 0 0.820639 5.792472 10.914130 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266449 5.349239 9.015128 25 6 0 1.326675 5.924063 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294981 9.718865 0.653795 29 6 0 0.327568 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989778 11.868480 6.118700 33 1 0 0.834717 12.611534 3.507644 34 1 0 0.911039 7.992840 5.326939 35 1 0 -2.211544 8.973723 4.140460 36 1 0 -2.733152 7.070300 8.958602 37 1 0 -1.019371 6.782839 10.485360 38 1 0 0.631902 5.746201 11.981251 39 1 0 3.191832 4.951978 8.611898 40 1 0 1.515532 5.972932 7.107175 41 1 0 1.958839 8.682247 2.414588 42 1 0 0.449154 10.815772 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939876 11.090000 4.828560 45 1 0 -0.258179 10.114520 6.141991 46 1 0 -0.481608 6.497543 3.633673 47 1 0 -2.257021 6.511266 3.636143 48 1 0 -1.367279 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846700 0.000000 6 N 5.923763 5.196455 6.217117 3.090219 1.350354 7 N 7.629519 5.347562 5.672920 4.499334 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206472 5.860751 6.200102 4.067721 2.082461 11 C 6.598671 4.038827 5.264159 3.809661 1.346250 12 C 4.088239 3.016997 5.831318 2.422687 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599017 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341176 9.529458 4.983078 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757584 6.050833 21 C 4.700281 8.732040 10.837188 6.080021 7.044079 22 C 6.074745 9.958445 11.634601 6.967565 7.955075 23 C 6.765588 10.226710 11.217389 6.773259 8.003441 24 C 6.297202 9.318026 9.912795 5.616407 7.143535 25 C 4.981807 7.997858 8.974271 4.478142 6.119582 26 C 5.266008 2.375624 3.626511 2.358306 3.022817 27 C 6.424585 3.625135 2.348262 2.648241 3.667491 28 C 7.594474 4.079165 1.343870 4.033972 4.687409 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989829 6.935881 6.850147 4.793046 3.124563 33 H 6.787548 3.435582 5.061929 4.297467 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230078 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251529 10.609176 6.046983 6.844216 37 H 4.424574 8.741808 11.366357 6.581570 7.293168 38 H 6.771749 10.820520 12.683022 7.988669 8.802927 39 H 7.122529 9.758346 9.752019 5.804467 7.472325 40 H 4.925497 7.378265 7.964833 3.630084 5.623291 41 H 6.562145 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155983 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842523 6.773211 2.725881 2.042648 46 H 4.210572 4.652651 5.473503 2.625123 5.183274 47 H 3.465310 4.391187 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180689 11.266020 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951110 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301276 4.418386 2.972955 10.017338 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742091 6.940698 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979298 17 C 6.019017 8.034518 2.306626 7.760895 7.335304 18 C 5.233573 7.363963 1.378587 6.863107 6.539279 19 C 8.245631 10.389576 6.487468 1.163013 9.101165 20 C 5.623016 7.863535 2.462835 5.393642 6.844618 21 C 6.532176 8.787257 3.732536 4.832383 7.708857 22 C 7.258687 9.510335 4.877771 3.510083 8.326669 23 C 7.189272 9.399164 5.090238 2.592328 8.164241 24 C 6.370190 8.537844 4.251959 3.511639 7.347977 25 C 5.536034 7.732317 2.870939 4.834363 6.648178 26 C 4.037241 4.386132 4.430074 11.353617 4.670792 27 C 4.414869 4.498187 5.186820 11.521175 4.799490 28 C 5.503839 5.081558 6.536378 12.835305 5.652948 29 C 6.196267 5.542018 7.211426 13.926231 6.328002 30 C 5.934061 5.447002 6.692510 13.798058 6.230408 31 C 4.923361 4.889158 5.367315 12.578114 5.451618 32 H 2.100731 2.150797 6.350333 9.650697 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241761 5.025688 1.920200 8.168917 4.381449 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887765 8.923054 3.350449 7.716743 8.187725 37 H 6.896455 9.106697 4.073176 5.635866 8.097463 38 H 8.087390 10.319527 5.836199 3.491699 9.123135 39 H 6.634138 8.687621 4.891995 3.494971 7.491833 40 H 5.129409 7.219131 2.524415 5.648661 6.219024 41 H 4.202745 4.560330 4.929565 10.713065 4.599585 42 H 7.145086 6.270093 8.284602 14.927880 7.155420 43 H 6.730290 6.118310 7.453594 14.711010 6.999407 44 H 3.259959 3.959141 4.090241 10.984720 4.117629 45 H 2.517243 4.185974 2.765743 9.229129 3.746820 46 H 5.642986 6.971464 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469876 10.543117 7.748052 48 H 6.090160 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798823 2.544808 1.566264 0.000000 15 C 5.897261 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789179 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974890 8.933164 8.921607 9.263519 20 C 7.389530 5.369205 5.285662 4.934194 5.478728 21 C 8.377022 6.411800 6.530855 6.146936 6.769666 22 C 9.257459 7.492590 7.598024 7.345311 7.885373 23 C 9.261821 7.685191 7.633258 7.544547 7.934296 24 C 8.377637 6.841160 6.601974 6.599745 6.872355 25 C 7.400294 5.642016 5.346233 5.237603 5.562116 26 C 3.316571 2.517995 1.524988 2.537874 2.998598 27 C 3.738432 3.586334 2.534190 3.623005 3.665292 28 C 4.405998 4.728158 3.809514 4.770665 4.657435 29 C 4.714838 5.088307 4.354032 5.125969 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636973 31 C 3.686112 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591905 4.875294 5.920110 34 H 4.387229 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747290 5.878157 4.951790 5.672474 37 H 8.617654 6.563634 6.822144 6.313199 7.047747 38 H 10.093539 8.353468 8.559676 8.276407 8.864261 39 H 8.628703 7.298818 6.943597 7.075687 7.214166 40 H 6.852845 5.155143 4.629948 4.613455 4.790140 41 H 4.023703 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136479 5.437900 6.176760 6.059786 43 H 5.028737 5.080241 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730559 4.176700 46 H 6.078982 4.224997 2.786266 2.169696 1.092385 47 H 6.849027 4.712088 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238631 6.555017 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579246 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762826 7.931675 7.047689 8.894262 7.142152 33 H 5.733410 7.629101 7.224372 11.296855 8.087427 34 H 2.433858 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829287 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877077 44 H 3.385057 5.144557 5.013263 9.890833 6.134796 45 H 2.553283 3.924042 3.538624 8.137538 4.485986 46 H 2.767200 4.798654 4.189573 8.574603 5.085540 47 H 2.690895 4.482732 4.394987 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081593 9.037361 7.929043 6.717928 27 C 8.704108 9.612662 9.368725 8.147030 7.061730 28 C 10.087418 10.996182 10.727835 9.484159 8.423187 29 C 10.850224 11.858669 11.716589 10.527376 9.385021 30 C 10.333478 11.441866 11.462632 10.367939 9.136656 31 C 8.979483 10.111659 10.193813 9.151518 7.888634 32 H 7.913711 8.364057 8.099026 7.338914 6.830163 33 H 9.102853 10.067563 10.128240 9.226221 8.169217 34 H 5.111061 6.005539 5.852684 4.735874 3.543513 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674144 7.400723 6.416717 42 H 11.927474 12.924902 12.753910 11.544074 10.423586 43 H 11.064536 12.225127 12.328826 11.279851 10.015885 44 H 7.099215 8.258170 8.572054 7.795139 6.558501 45 H 5.426083 6.528189 6.829014 6.110365 4.919290 46 H 6.442526 7.429537 7.308337 6.150648 4.920402 47 H 6.778752 7.934592 8.089218 7.123592 5.811785 48 H 7.832752 8.935564 8.935738 7.822560 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641960 5.633937 6.461266 7.226119 7.233137 33 H 3.159592 3.675753 4.089479 4.089988 3.621221 34 H 3.196342 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042672 5.000778 5.057816 4.104748 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342165 9.147956 10.518372 11.167552 10.526369 38 H 10.059761 10.636393 12.022187 12.855321 12.392421 39 H 8.152426 8.185676 9.468509 10.604092 10.586483 40 H 5.899052 6.126395 7.465036 8.475727 8.319298 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435489 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008190 4.727356 5.639131 5.959724 5.405591 48 H 2.666692 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490848 0.000000 33 H 3.119226 4.162229 0.000000 34 H 4.435809 5.012594 4.964674 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734149 8.552655 5.226872 5.206688 37 H 9.148961 8.367977 9.279001 5.639140 6.817552 38 H 11.046138 9.117408 10.907609 7.028881 8.943159 39 H 9.447344 7.395319 9.501484 5.023925 8.084842 40 H 7.130757 6.469657 7.582293 2.759472 5.630031 41 H 3.369485 5.291242 4.230570 3.170955 4.522796 42 H 3.390732 8.010109 4.857171 6.933383 6.064861 43 H 2.136295 8.022616 4.128646 6.557717 4.576864 44 H 2.807662 5.154801 2.684970 3.642343 2.563054 45 H 4.106990 4.595874 3.790684 2.555955 3.020460 46 H 4.248094 7.417251 6.255357 2.653776 3.062839 47 H 4.428317 8.595657 6.840221 3.884643 2.513980 48 H 3.065000 7.890086 5.743629 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809930 10.094660 7.337699 5.436661 42 H 11.095403 12.250682 13.926885 11.579345 9.494014 43 H 9.730043 11.174292 13.144496 11.550569 9.240103 44 H 6.035816 7.110369 9.065741 8.310232 6.116004 45 H 4.829707 5.526696 7.346523 6.682428 4.607644 46 H 5.809679 6.878677 8.454967 6.376963 4.040916 47 H 5.372876 6.965436 8.864086 7.541851 5.154611 48 H 6.703388 8.112804 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494980 6.393855 6.057147 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543204 4.416431 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496409672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000028 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 4.85D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2419 2239. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 0.000000075 -0.000000129 2 9 0.000000240 0.000000689 0.000000393 3 9 0.000000137 0.000000788 0.000000155 4 8 0.000000027 0.000000105 0.000000058 5 7 0.000000259 -0.000000071 0.000000587 6 7 0.000000154 -0.000000198 0.000000410 7 7 0.000000580 -0.000000109 0.000000811 8 7 -0.000000064 -0.000000126 -0.000000224 9 7 -0.000000424 -0.000001479 -0.000000735 10 6 0.000000236 -0.000000168 0.000000575 11 6 0.000000309 0.000000099 0.000000608 12 6 0.000000122 0.000000142 0.000000346 13 6 0.000000008 0.000000209 0.000000058 14 6 -0.000000034 0.000000370 -0.000000062 15 6 -0.000000104 0.000000518 -0.000000275 16 6 -0.000000102 0.000000113 -0.000000094 17 6 -0.000000160 -0.000000252 -0.000000197 18 6 -0.000000150 -0.000000268 -0.000000359 19 6 -0.000000353 -0.000001275 -0.000000642 20 6 -0.000000206 -0.000000567 -0.000000380 21 6 -0.000000241 -0.000000795 -0.000000322 22 6 -0.000000387 -0.000000983 -0.000000442 23 6 -0.000000286 -0.000001054 -0.000000584 24 6 -0.000000238 -0.000000822 -0.000000571 25 6 -0.000000265 -0.000000532 -0.000000505 26 6 0.000000092 0.000000520 0.000000184 27 6 0.000000044 0.000000573 0.000000178 28 6 0.000000149 0.000000775 0.000000230 29 6 0.000000198 0.000000957 0.000000357 30 6 0.000000227 0.000000940 0.000000423 31 6 0.000000255 0.000000666 0.000000377 32 1 0.000000264 -0.000000450 0.000000615 33 1 0.000000343 0.000000322 0.000000694 34 1 -0.000000035 -0.000000003 -0.000000142 35 1 0.000000054 0.000000436 0.000000076 36 1 -0.000000177 -0.000000335 -0.000000297 37 1 -0.000000181 -0.000000805 -0.000000323 38 1 -0.000000300 -0.000001198 -0.000000493 39 1 -0.000000332 -0.000000810 -0.000000630 40 1 -0.000000227 -0.000000398 -0.000000434 41 1 0.000000043 0.000000390 0.000000034 42 1 0.000000246 0.000001148 0.000000396 43 1 0.000000300 0.000001086 0.000000502 44 1 0.000000239 0.000000231 0.000000484 45 1 0.000000166 -0.000000096 0.000000240 46 1 -0.000000176 0.000000391 -0.000000369 47 1 -0.000000161 0.000000563 -0.000000378 48 1 -0.000000079 0.000000691 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001479 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000031 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 DE= -7.64D-11 DEPred=-1.66D-11 R= 4.60D+00 Trust test= 4.60D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00249 0.00316 0.00394 0.00535 Eigenvalues --- 0.00805 0.00944 0.01312 0.01476 0.01638 Eigenvalues --- 0.01795 0.01915 0.02045 0.02067 0.02081 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02263 0.02277 0.02292 0.02424 Eigenvalues --- 0.02468 0.02492 0.03108 0.04612 0.04714 Eigenvalues --- 0.04908 0.05166 0.05497 0.05551 0.05587 Eigenvalues --- 0.05913 0.06033 0.06204 0.06637 0.07295 Eigenvalues --- 0.07363 0.08455 0.08659 0.09844 0.12576 Eigenvalues --- 0.15102 0.15474 0.15718 0.15938 0.15959 Eigenvalues --- 0.15993 0.16002 0.16004 0.16010 0.16015 Eigenvalues --- 0.16026 0.16110 0.16218 0.16933 0.18593 Eigenvalues --- 0.19254 0.19335 0.20776 0.21807 0.22038 Eigenvalues --- 0.22242 0.22663 0.22988 0.23378 0.23711 Eigenvalues --- 0.23978 0.24486 0.24678 0.24820 0.24990 Eigenvalues --- 0.25044 0.25185 0.25807 0.26163 0.26997 Eigenvalues --- 0.27166 0.28675 0.29377 0.29840 0.31083 Eigenvalues --- 0.32471 0.33529 0.34447 0.34485 0.34531 Eigenvalues --- 0.34655 0.34696 0.34824 0.34898 0.35347 Eigenvalues --- 0.35414 0.35448 0.35460 0.35499 0.35523 Eigenvalues --- 0.35714 0.35966 0.36067 0.36469 0.36670 Eigenvalues --- 0.39323 0.40575 0.41063 0.42011 0.42329 Eigenvalues --- 0.43232 0.44198 0.45345 0.45615 0.46479 Eigenvalues --- 0.46759 0.46883 0.47026 0.47442 0.47568 Eigenvalues --- 0.47930 0.48294 0.49291 0.51275 0.52164 Eigenvalues --- 0.52532 0.53856 0.54305 0.56387 0.59303 Eigenvalues --- 0.64056 0.67842 1.26171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.82809647D-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= 2.17127347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26631 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00002 -0.00002 -1.56634 D15 2.57045 -0.00000 0.00000 -0.00002 -0.00002 2.57042 D16 0.53115 -0.00000 0.00000 -0.00002 -0.00002 0.53112 D17 1.54007 -0.00000 0.00000 -0.00002 -0.00002 1.54004 D18 -0.60636 -0.00000 0.00000 -0.00003 -0.00003 -0.60638 D19 -2.64566 -0.00000 0.00000 -0.00003 -0.00003 -2.64568 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91815 -0.00000 0.00000 -0.00001 -0.00001 0.91814 D31 3.03380 -0.00000 0.00000 -0.00001 -0.00001 3.03379 D32 -1.13545 -0.00000 0.00000 -0.00001 -0.00001 -1.13545 D33 3.04831 -0.00000 0.00000 -0.00001 -0.00001 3.04830 D34 -1.11923 -0.00000 0.00000 -0.00001 -0.00001 -1.11923 D35 0.99472 -0.00000 0.00000 -0.00001 -0.00001 0.99471 D36 -1.14767 -0.00000 0.00000 -0.00000 -0.00000 -1.14767 D37 0.96798 0.00000 0.00000 -0.00000 -0.00000 0.96798 D38 3.08193 -0.00000 0.00000 -0.00000 -0.00000 3.08192 D39 -1.05376 -0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07601 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01136 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 -0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 -0.00000 0.00000 0.00000 0.00000 3.05315 D60 3.08550 0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 0.00000 0.00000 0.00000 0.00000 0.98859 D63 2.36132 0.00000 0.00000 0.00000 0.00000 2.36133 D64 -0.80828 0.00000 0.00000 -0.00000 -0.00000 -0.80828 D65 -1.77117 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 -0.00000 -0.00000 -3.11634 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.460667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695199 2 9 0 -2.003129 10.812773 2.790484 3 9 0 2.382334 9.359612 -0.049472 4 8 0 1.084526 8.430859 4.470819 5 7 0 1.112613 11.208236 5.094551 6 7 0 2.114115 10.936108 5.958494 7 7 0 2.699044 12.629212 4.575606 8 7 0 -0.487527 7.380563 6.491538 9 7 0 3.764025 4.202898 11.977352 10 6 0 3.038407 11.812932 5.606707 11 6 0 1.479368 12.215155 4.279693 12 6 0 -0.110890 10.438692 5.110345 13 6 0 -0.054233 9.196522 4.177880 14 6 0 -1.351268 8.341297 4.376554 15 6 0 -1.364431 7.115305 3.453924 16 6 0 -1.472843 7.893723 5.807508 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980637 4.685575 11.266067 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109517 6.367891 10.064135 22 6 0 0.820630 5.792447 10.914126 23 6 0 2.016765 5.277909 10.392550 24 6 0 2.266463 5.349266 9.015130 25 6 0 1.326688 5.924090 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183168 9.291829 1.968384 28 6 0 1.294975 9.718858 0.653792 29 6 0 0.327562 10.500702 0.041343 30 6 0 -0.791200 10.863458 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989768 11.868480 6.118735 33 1 0 0.834758 12.611502 3.507607 34 1 0 0.911036 7.992848 5.326940 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019392 6.782792 10.485357 38 1 0 0.631884 5.746154 11.981244 39 1 0 3.191855 4.952025 8.611901 40 1 0 1.515554 5.972979 7.107180 41 1 0 1.958833 8.682244 2.414586 42 1 0 0.449147 10.815763 -0.988881 43 1 0 -1.580379 11.473009 0.358542 44 1 0 -0.939875 11.090011 4.828553 45 1 0 -0.258185 10.114531 6.141988 46 1 0 -0.481613 6.497546 3.633678 47 1 0 -2.257025 6.511272 3.636149 48 1 0 -1.367284 7.422574 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895249 5.611646 2.846692 0.000000 6 N 5.923751 5.196460 6.217148 3.090227 1.350354 7 N 7.629522 5.347574 5.672913 4.499313 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350107 12.702325 13.158467 9.022383 10.172399 10 C 7.206464 5.860761 6.200127 4.067716 2.082461 11 C 6.598679 4.038837 5.264138 3.809637 1.346250 12 C 4.088242 3.016995 5.831319 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716195 3.810428 5.599013 2.960093 5.057618 16 C 1.738015 4.231370 7.163479 2.935199 4.263671 17 C 1.715054 6.341180 9.529456 4.983077 5.920579 18 C 2.543572 6.356377 8.781546 4.079587 5.339299 19 C 8.190033 11.585162 12.257487 7.987351 9.171817 20 C 3.983391 7.641379 9.480794 4.757584 6.050834 21 C 4.700281 8.732053 10.837193 6.080030 7.044098 22 C 6.074745 9.958456 11.634606 6.967572 7.955092 23 C 6.765589 10.226714 11.217386 6.773260 8.003441 24 C 6.297204 9.318022 9.912784 5.616400 7.143517 25 C 4.981809 7.997853 8.974260 4.478133 6.119562 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033972 4.687414 29 C 7.840894 3.617635 2.352110 4.947475 5.162541 30 C 6.927193 2.343956 3.609552 4.798194 4.724127 31 C 5.606862 1.355061 4.068234 3.686640 3.691419 32 H 7.989816 6.935891 6.850185 4.793046 3.124563 33 H 6.787565 3.435593 5.061876 4.297434 2.136527 34 H 4.110212 4.783090 5.739212 0.977187 3.230072 35 H 2.843673 2.290844 6.229623 3.356775 4.117445 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741828 11.366369 6.581585 7.293202 38 H 6.771749 10.820536 12.683031 7.988680 8.802953 39 H 7.122531 9.758336 9.752001 5.804453 7.472294 40 H 4.925499 7.378252 7.964814 3.630063 5.623252 41 H 6.562142 4.514155 2.590321 2.248488 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132077 43 H 7.368068 2.555185 4.509547 5.767774 5.454548 44 H 4.155994 2.315404 6.150323 3.361140 2.073027 45 H 3.492621 3.842518 6.773213 2.725881 2.042646 46 H 4.210569 4.652652 5.473500 2.625128 5.183273 47 H 3.465306 4.391187 6.574229 3.943026 5.961785 48 H 4.611166 3.470750 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432212 0.000000 9 N 9.180685 11.266001 7.633309 0.000000 10 C 1.321701 1.358178 5.732455 9.951093 0.000000 11 C 2.203915 1.321597 5.668706 11.343275 2.086470 12 C 2.432576 3.602784 3.376641 10.052656 3.471741 13 C 3.301284 4.418380 2.972956 10.017342 4.295530 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742098 6.940690 3.172762 10.364940 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.019005 8.034518 2.306626 7.760896 7.335293 18 C 5.233563 7.363957 1.378587 6.863107 6.539267 19 C 8.245626 10.389558 6.487469 1.163013 9.101149 20 C 5.623008 7.863525 2.462836 5.393643 6.844605 21 C 6.532184 8.787270 3.732539 4.832383 7.708863 22 C 7.258694 9.510343 4.877773 3.510084 8.326673 23 C 7.189266 9.399148 5.090238 2.592328 8.164225 24 C 6.370167 8.537804 4.251958 3.511639 7.347940 25 C 5.536009 7.732278 2.870936 4.834363 6.648141 26 C 4.037258 4.386130 4.430074 11.353619 4.670805 27 C 4.414894 4.498179 5.186818 11.521175 4.799508 28 C 5.503867 5.081555 6.536376 12.835304 5.652971 29 C 6.196291 5.542024 7.211426 13.926232 6.328026 30 C 5.934079 5.447012 6.692510 13.798060 6.230428 31 C 4.923375 4.889166 5.367316 12.578117 5.451633 32 H 2.100731 2.150797 6.350319 9.650673 1.081825 33 H 3.232730 2.148604 6.165631 12.289092 3.146427 34 H 3.241765 5.025669 1.920199 8.168919 4.381441 35 H 5.086012 6.137249 3.322344 10.949206 6.145972 36 H 6.887751 8.923055 3.350449 7.716745 8.187714 37 H 6.896476 9.106731 4.073181 5.635865 8.097486 38 H 8.087407 10.319550 5.836202 3.491699 9.123150 39 H 6.634104 8.687562 4.891993 3.494972 7.491781 40 H 5.129367 7.219069 2.524410 5.648661 6.218968 41 H 4.202773 4.560316 4.929563 10.713064 4.599601 42 H 7.145112 6.270100 8.284602 14.927879 7.155446 43 H 6.730305 6.118325 7.453595 14.711013 6.999427 44 H 3.259955 3.959148 4.090250 10.984732 4.117629 45 H 2.517234 4.185974 2.765748 9.229141 3.746814 46 H 5.642996 6.971452 2.991174 9.638866 6.673584 47 H 6.639226 7.929338 3.469875 10.543116 7.748052 48 H 6.090170 6.953725 4.180072 11.327870 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387395 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897250 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789186 4.818858 3.915598 4.673361 18 C 6.673988 4.387663 4.272270 3.671221 4.347378 19 C 10.380646 8.974899 8.933167 8.921608 9.263518 20 C 7.389527 5.369214 5.285665 4.934194 5.478726 21 C 8.377042 6.411822 6.530866 6.146939 6.769662 22 C 9.257474 7.492610 7.598034 7.345314 7.885369 23 C 9.261814 7.685200 7.633262 7.544548 7.934295 24 C 8.377608 6.841156 6.601969 6.599744 6.872357 25 C 7.400264 5.642008 5.346226 5.237601 5.562118 26 C 3.316560 2.517995 1.524987 2.537873 2.998596 27 C 3.738412 3.586335 2.534190 3.623004 3.665289 28 C 4.405980 4.728158 3.809514 4.770663 4.657432 29 C 4.714830 5.088307 4.354032 5.125969 5.096025 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591887 4.875287 5.920093 34 H 4.387210 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738531 2.169111 1.093521 2.154688 36 H 8.130624 5.747296 5.878158 4.951789 5.672470 37 H 8.617694 6.563668 6.822162 6.313205 7.047742 38 H 10.093567 8.353496 8.559690 8.276411 8.864256 39 H 8.628656 7.298804 6.943586 7.075684 7.214170 40 H 6.852792 5.155121 4.629931 4.613450 4.790146 41 H 4.023677 3.825700 2.725092 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176760 6.059783 43 H 5.028743 5.080240 4.700942 5.099463 5.349543 44 H 2.723955 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091359 2.177626 2.730557 4.176700 46 H 6.078967 4.224999 2.786267 2.169697 1.092385 47 H 6.849019 4.712089 3.515158 2.172001 1.093063 48 H 5.880950 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766873 27 C 4.873189 7.238630 6.555015 10.530687 7.372203 28 C 6.128028 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771502 32 H 6.762815 7.931658 7.047672 8.894239 7.142133 33 H 5.733411 7.629116 7.224377 11.296849 8.087428 34 H 2.433856 4.184537 3.169449 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742229 2.729809 4.583455 2.163039 38 H 6.867092 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034317 2.687010 4.593497 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385065 5.144570 5.013275 9.890844 6.134809 45 H 2.553283 3.924048 3.538632 8.137550 4.485997 46 H 2.767199 4.798650 4.189570 8.574601 5.085538 47 H 2.690895 4.482727 4.394984 9.433023 5.580774 48 H 3.436289 5.707283 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081602 9.037362 7.929036 6.717920 27 C 8.704116 9.612669 9.368725 8.147021 7.061721 28 C 10.087425 10.996189 10.727834 9.484149 8.423177 29 C 10.850232 11.858676 11.716589 10.527368 9.385012 30 C 10.333488 11.441875 11.462634 10.367933 9.136649 31 C 8.979494 10.111669 10.193815 9.151513 7.888628 32 H 7.913709 8.364053 8.099004 7.338871 6.830120 33 H 9.102878 10.067583 10.128235 9.226193 8.169190 34 H 5.111070 6.005546 5.852686 4.735868 3.543505 35 H 6.804323 8.074476 8.403945 7.546633 6.171402 36 H 2.932412 4.252805 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255296 9.049233 8.674143 7.400713 6.416707 42 H 11.927482 12.924909 12.753910 11.544066 10.423578 43 H 11.064547 12.225137 12.328829 11.279846 10.015879 44 H 7.099242 8.258194 8.572066 7.795138 6.558498 45 H 5.426108 6.528212 6.829025 6.110363 4.919286 46 H 6.442519 7.429531 7.308335 6.150650 4.920404 47 H 6.778743 7.934584 8.089216 7.123597 5.811792 48 H 7.832749 8.935561 8.935736 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641977 5.633964 6.461299 7.226151 7.233162 33 H 3.159563 3.675707 4.089432 4.089953 3.621202 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342182 9.147971 10.518386 11.167568 10.526387 38 H 10.059775 10.636404 12.022198 12.855333 12.392435 39 H 8.152413 8.185660 9.468492 10.604077 10.586470 40 H 5.899035 6.126375 7.465018 8.475710 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929832 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654137 4.734219 5.439200 5.222372 47 H 4.008189 4.727353 5.639128 5.959721 5.405589 48 H 2.666691 3.192150 3.927894 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119212 4.162229 0.000000 34 H 4.435809 5.012589 4.964650 0.000000 35 H 2.833297 7.123865 4.786845 3.481434 0.000000 36 H 7.858160 8.734130 8.552675 5.226872 5.206687 37 H 9.148979 8.367992 9.279047 5.639154 6.817559 38 H 11.046152 9.117416 10.907643 7.028892 8.943164 39 H 9.447332 7.395261 9.501437 5.023913 8.084838 40 H 7.130742 6.469597 7.582242 2.759451 5.630026 41 H 3.369485 5.291268 4.230521 3.170954 4.522796 42 H 3.390732 8.010144 4.857137 6.933382 6.064862 43 H 2.136296 8.022640 4.128640 6.557717 4.576866 44 H 2.807659 5.154800 2.684986 3.642346 2.563059 45 H 4.106987 4.595866 3.790692 2.555958 3.020456 46 H 4.248094 7.417256 6.255332 2.653778 3.062839 47 H 4.428316 8.595658 6.840208 3.884643 2.513979 48 H 3.064998 7.890096 5.743607 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305412 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809942 10.094670 7.337682 5.436640 42 H 11.095403 12.250698 13.926897 11.579330 9.493997 43 H 9.730045 11.174311 13.144511 11.550557 9.240089 44 H 6.035829 7.110408 9.065773 8.310222 6.115987 45 H 4.829712 5.526733 7.346554 6.682418 4.607624 46 H 5.809675 6.878669 8.454959 6.376967 4.040924 47 H 5.372871 6.965423 8.864075 7.541860 5.154626 48 H 6.703384 8.112800 9.924998 8.087716 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987247 4.531879 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896815 6.873348 5.984930 4.911371 4.822661 48 H 3.556671 5.131635 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497812574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000021 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1331 708. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000060 -0.000000032 2 9 0.000000227 0.000000682 0.000000375 3 9 0.000000092 0.000000820 0.000000162 4 8 -0.000000010 0.000000101 -0.000000189 5 7 0.000000248 0.000000075 0.000000458 6 7 0.000000250 -0.000000280 0.000000561 7 7 0.000000130 0.000000048 0.000000685 8 7 -0.000000146 -0.000000065 -0.000000251 9 7 -0.000000462 -0.000001449 -0.000000772 10 6 0.000000309 -0.000000446 0.000000556 11 6 0.000000357 0.000000110 0.000000679 12 6 0.000000302 0.000000084 0.000000293 13 6 0.000000156 0.000000333 0.000000186 14 6 0.000000046 0.000000210 -0.000000026 15 6 -0.000000158 0.000000531 -0.000000232 16 6 -0.000000083 0.000000049 -0.000000146 17 6 -0.000000112 -0.000000189 -0.000000352 18 6 -0.000000141 -0.000000385 -0.000000085 19 6 -0.000000365 -0.000001283 -0.000000666 20 6 -0.000000206 -0.000000514 -0.000000440 21 6 -0.000000216 -0.000000785 -0.000000454 22 6 -0.000000200 -0.000001029 -0.000000536 23 6 -0.000000363 -0.000001011 -0.000000536 24 6 -0.000000409 -0.000000773 -0.000000570 25 6 -0.000000226 -0.000000592 -0.000000403 26 6 0.000000181 0.000000510 0.000000174 27 6 0.000000147 0.000000502 0.000000135 28 6 0.000000115 0.000000772 0.000000176 29 6 0.000000267 0.000000982 0.000000344 30 6 0.000000224 0.000000927 0.000000463 31 6 0.000000077 0.000000758 0.000000222 32 1 0.000000331 -0.000000431 0.000000645 33 1 0.000000421 0.000000301 0.000000786 34 1 -0.000000088 -0.000000068 0.000000071 35 1 0.000000076 0.000000518 0.000000053 36 1 -0.000000158 -0.000000376 -0.000000249 37 1 -0.000000203 -0.000000759 -0.000000302 38 1 -0.000000293 -0.000001183 -0.000000489 39 1 -0.000000341 -0.000000824 -0.000000607 40 1 -0.000000234 -0.000000419 -0.000000450 41 1 0.000000006 0.000000418 0.000000060 42 1 0.000000259 0.000001133 0.000000417 43 1 0.000000295 0.000001078 0.000000514 44 1 0.000000227 0.000000216 0.000000432 45 1 0.000000096 -0.000000018 0.000000317 46 1 -0.000000144 0.000000420 -0.000000362 47 1 -0.000000157 0.000000544 -0.000000390 48 1 -0.000000072 0.000000698 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000038 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= 2.68D-11 DEPred=-9.46D-12 R=-2.84D+00 Trust test=-2.84D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00219 0.00261 0.00306 0.00395 0.00497 Eigenvalues --- 0.00811 0.00944 0.01314 0.01471 0.01638 Eigenvalues --- 0.01795 0.01916 0.02045 0.02067 0.02079 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02263 0.02277 0.02295 0.02423 Eigenvalues --- 0.02469 0.02492 0.03106 0.04608 0.04717 Eigenvalues --- 0.04896 0.05162 0.05499 0.05558 0.05586 Eigenvalues --- 0.05845 0.06051 0.06207 0.06637 0.07314 Eigenvalues --- 0.07408 0.08450 0.08675 0.09842 0.12557 Eigenvalues --- 0.15086 0.15452 0.15763 0.15939 0.15959 Eigenvalues --- 0.15993 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16025 0.16109 0.16213 0.16926 0.18652 Eigenvalues --- 0.19226 0.19344 0.20763 0.21792 0.22042 Eigenvalues --- 0.22288 0.22685 0.22989 0.23380 0.23703 Eigenvalues --- 0.23976 0.24484 0.24670 0.24819 0.24988 Eigenvalues --- 0.25049 0.25186 0.25803 0.26170 0.26974 Eigenvalues --- 0.27168 0.28698 0.29380 0.29837 0.31065 Eigenvalues --- 0.32494 0.33548 0.34444 0.34484 0.34531 Eigenvalues --- 0.34664 0.34693 0.34819 0.34885 0.35347 Eigenvalues --- 0.35414 0.35448 0.35461 0.35499 0.35523 Eigenvalues --- 0.35713 0.35964 0.36068 0.36466 0.36759 Eigenvalues --- 0.39316 0.40610 0.41029 0.41990 0.42326 Eigenvalues --- 0.43237 0.44249 0.45342 0.45621 0.46470 Eigenvalues --- 0.46764 0.46885 0.47120 0.47423 0.47561 Eigenvalues --- 0.47929 0.48291 0.49198 0.51294 0.52141 Eigenvalues --- 0.52599 0.53894 0.54257 0.56394 0.59279 Eigenvalues --- 0.63983 0.67870 1.26161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.00368481D-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= 2.18659781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 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2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.866451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812770 2.790486 3 9 0 2.382341 9.359621 -0.049469 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208236 5.094551 6 7 0 2.114128 10.936097 5.958473 7 7 0 2.699023 12.629234 4.575610 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038409 11.812935 5.606689 11 6 0 1.479345 12.215174 4.279708 12 6 0 -0.110888 10.438685 5.110348 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115301 3.453921 16 6 0 -1.472843 7.893718 5.807506 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109509 6.367913 10.064138 22 6 0 0.820638 5.792469 10.914129 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266450 5.349242 9.015128 25 6 0 1.326677 5.924066 8.173672 26 6 0 0.066395 9.648061 2.726279 27 6 0 1.183173 9.291831 1.968386 28 6 0 1.294980 9.718864 0.653795 29 6 0 0.327568 10.500708 0.041346 30 6 0 -0.791196 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989777 11.868480 6.118703 33 1 0 0.834720 12.611531 3.507641 34 1 0 0.911038 7.992841 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733152 7.070301 8.958603 37 1 0 -1.019374 6.782833 10.485360 38 1 0 0.631900 5.746196 11.981250 39 1 0 3.191835 4.951984 8.611899 40 1 0 1.515535 5.972937 7.107176 41 1 0 1.958838 8.682246 2.414587 42 1 0 0.449153 10.815772 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939876 11.090001 4.828560 45 1 0 -0.258179 10.114521 6.141991 46 1 0 -0.481609 6.497543 3.633674 47 1 0 -2.257021 6.511267 3.636144 48 1 0 -1.367280 7.422572 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846699 0.000000 6 N 5.923761 5.196455 6.217120 3.090219 1.350354 7 N 7.629519 5.347562 5.672919 4.499333 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206471 5.860752 6.200104 4.067721 2.082461 11 C 6.598671 4.038828 5.264158 3.809659 1.346250 12 C 4.088239 3.016997 5.831319 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341176 9.529458 4.983078 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585159 12.257490 7.987350 9.171818 20 C 3.983391 7.641375 9.480796 4.757584 6.050834 21 C 4.700281 8.732042 10.837189 6.080022 7.044081 22 C 6.074745 9.958446 11.634602 6.967566 7.955078 23 C 6.765588 10.226710 11.217389 6.773260 8.003441 24 C 6.297203 9.318025 9.912794 5.616406 7.143533 25 C 4.981807 7.997857 8.974270 4.478141 6.119580 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687409 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724122 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989828 6.935881 6.850150 4.793046 3.124563 33 H 6.787549 3.435583 5.061925 4.297464 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424573 8.741810 11.366359 6.581572 7.293173 38 H 6.771749 10.820522 12.683023 7.988670 8.802930 39 H 7.122529 9.758344 9.752017 5.804465 7.472322 40 H 4.925497 7.378263 7.964831 3.630082 5.623287 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155984 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842523 6.773211 2.725881 2.042647 46 H 4.210572 4.652651 5.473503 2.625123 5.183274 47 H 3.465310 4.391187 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432222 0.000000 9 N 9.180689 11.266019 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951109 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376638 10.052648 3.471741 13 C 3.301277 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894602 5.979297 17 C 6.019016 8.034518 2.306626 7.760895 7.335303 18 C 5.233572 7.363963 1.378587 6.863107 6.539279 19 C 8.245631 10.389575 6.487468 1.163013 9.101164 20 C 5.623016 7.863534 2.462835 5.393642 6.844618 21 C 6.532178 8.787259 3.732536 4.832383 7.708859 22 C 7.258688 9.510337 4.877771 3.510083 8.326671 23 C 7.189272 9.399163 5.090238 2.592328 8.164241 24 C 6.370188 8.537840 4.251959 3.511639 7.347973 25 C 5.536032 7.732313 2.870938 4.834363 6.648174 26 C 4.037243 4.386131 4.430074 11.353618 4.670793 27 C 4.414871 4.498186 5.186820 11.521175 4.799491 28 C 5.503842 5.081557 6.536378 12.835305 5.652950 29 C 6.196269 5.542018 7.211426 13.926231 6.328004 30 C 5.934062 5.447002 6.692510 13.798059 6.230409 31 C 4.923362 4.889159 5.367315 12.578115 5.451619 32 H 2.100731 2.150797 6.350332 9.650695 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241762 5.025686 1.920200 8.168917 4.381448 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887764 8.923054 3.350449 7.716743 8.187724 37 H 6.896459 9.106702 4.073176 5.635865 8.097467 38 H 8.087393 10.319531 5.836199 3.491699 9.123138 39 H 6.634134 8.687615 4.891995 3.494971 7.491828 40 H 5.129405 7.219124 2.524414 5.648661 6.219018 41 H 4.202747 4.560329 4.929565 10.713065 4.599587 42 H 7.145088 6.270093 8.284602 14.927880 7.155422 43 H 6.730291 6.118311 7.453594 14.711011 6.999408 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517242 4.185974 2.765744 9.229130 3.746819 46 H 5.642987 6.971463 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469875 10.543117 7.748052 48 H 6.090161 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789180 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377025 6.411802 6.530856 6.146936 6.769666 22 C 9.257461 7.492592 7.598025 7.345311 7.885373 23 C 9.261821 7.685192 7.633259 7.544547 7.934296 24 C 8.377635 6.841160 6.601973 6.599745 6.872355 25 C 7.400291 5.642014 5.346232 5.237603 5.562116 26 C 3.316570 2.517995 1.524988 2.537874 2.998597 27 C 3.738430 3.586334 2.534190 3.623005 3.665292 28 C 4.405996 4.728158 3.809514 4.770664 4.657435 29 C 4.714837 5.088307 4.354032 5.125969 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636972 31 C 3.686111 3.113827 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591904 4.875293 5.920109 34 H 4.387227 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130616 5.747290 5.878157 4.951790 5.672474 37 H 8.617659 6.563638 6.822146 6.313200 7.047747 38 H 10.093542 8.353471 8.559677 8.276407 8.864261 39 H 8.628698 7.298816 6.943596 7.075687 7.214167 40 H 6.852839 5.155140 4.629946 4.613454 4.790141 41 H 4.023701 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059786 43 H 5.028737 5.080241 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815839 4.227069 45 H 3.301490 1.091359 2.177626 2.730559 4.176700 46 H 6.078981 4.224997 2.786266 2.169696 1.092385 47 H 6.849026 4.712088 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737740 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931673 7.047688 8.894261 7.142151 33 H 5.733410 7.629102 7.224372 11.296855 8.087427 34 H 2.433857 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867089 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877078 44 H 3.385057 5.144558 5.013264 9.890834 6.134797 45 H 2.553283 3.924042 3.538625 8.137539 4.485987 46 H 2.767200 4.798654 4.189573 8.574603 5.085540 47 H 2.690895 4.482731 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081594 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061729 28 C 10.087418 10.996183 10.727835 9.484158 8.423186 29 C 10.850225 11.858670 11.716589 10.527375 9.385020 30 C 10.333479 11.441867 11.462632 10.367938 9.136655 31 C 8.979485 10.111660 10.193813 9.151518 7.888634 32 H 7.913712 8.364058 8.099025 7.338910 6.830159 33 H 9.102856 10.067566 10.128240 9.226219 8.169215 34 H 5.111062 6.005540 5.852684 4.735873 3.543512 35 H 6.804319 8.074473 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674144 7.400722 6.416716 42 H 11.927475 12.924903 12.753910 11.544073 10.423585 43 H 11.064537 12.225128 12.328826 11.279851 10.015885 44 H 7.099218 8.258172 8.572055 7.795139 6.558500 45 H 5.426085 6.528191 6.829015 6.110364 4.919289 46 H 6.442525 7.429536 7.308337 6.150648 4.920402 47 H 6.778751 7.934591 8.089217 7.123593 5.811786 48 H 7.832751 8.935563 8.935738 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641961 5.633940 6.461269 7.226122 7.233139 33 H 3.159590 3.675750 4.089475 4.089985 3.621219 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342167 9.147958 10.518374 11.167554 10.526371 38 H 10.059763 10.636394 12.022188 12.855322 12.392423 39 H 8.152425 8.185674 9.468507 10.604091 10.586482 40 H 5.899050 6.126392 7.465034 8.475725 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654138 4.734222 5.439202 5.222372 47 H 4.008190 4.727355 5.639131 5.959724 5.405590 48 H 2.666692 3.192153 3.927897 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490849 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012594 4.964672 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734148 8.552657 5.226872 5.206688 37 H 9.148963 8.367981 9.279006 5.639142 6.817553 38 H 11.046139 9.117410 10.907613 7.028883 8.943160 39 H 9.447342 7.395313 9.501479 5.023923 8.084841 40 H 7.130755 6.469651 7.582288 2.759469 5.630030 41 H 3.369485 5.291244 4.230566 3.170955 4.522796 42 H 3.390732 8.010112 4.857168 6.933383 6.064861 43 H 2.136295 8.022618 4.128645 6.557717 4.576864 44 H 2.807662 5.154801 2.684972 3.642343 2.563055 45 H 4.106989 4.595873 3.790685 2.555955 3.020460 46 H 4.248094 7.417252 6.255355 2.653776 3.062839 47 H 4.428317 8.595657 6.840220 3.884643 2.513980 48 H 3.065000 7.890087 5.743627 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809931 10.094662 7.337697 5.436659 42 H 11.095403 12.250684 13.926887 11.579343 9.494012 43 H 9.730043 11.174295 13.144498 11.550568 9.240102 44 H 6.035817 7.110373 9.065744 8.310231 6.116001 45 H 4.829707 5.526700 7.346526 6.682427 4.607641 46 H 5.809679 6.878676 8.454966 6.376963 4.040917 47 H 5.372875 6.965435 8.864085 7.541852 5.154613 48 H 6.703387 8.112803 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494979 6.393855 6.057147 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543203 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496527006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000019 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2359 1317. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000027 0.000000077 -0.000000150 2 9 0.000000242 0.000000684 0.000000386 3 9 0.000000140 0.000000788 0.000000148 4 8 0.000000007 0.000000112 0.000000051 5 7 0.000000287 -0.000000068 0.000000582 6 7 0.000000144 -0.000000151 0.000000364 7 7 0.000000557 -0.000000039 0.000000732 8 7 -0.000000129 -0.000000092 -0.000000255 9 7 -0.000000400 -0.000001491 -0.000000717 10 6 0.000000226 -0.000000271 0.000000670 11 6 0.000000282 0.000000048 0.000000655 12 6 0.000000148 0.000000126 0.000000353 13 6 0.000000015 0.000000239 0.000000058 14 6 -0.000000037 0.000000378 -0.000000045 15 6 -0.000000098 0.000000516 -0.000000276 16 6 -0.000000034 0.000000091 -0.000000083 17 6 -0.000000177 -0.000000249 -0.000000182 18 6 -0.000000124 -0.000000270 -0.000000382 19 6 -0.000000584 -0.000001136 -0.000000847 20 6 -0.000000205 -0.000000570 -0.000000377 21 6 -0.000000212 -0.000000814 -0.000000266 22 6 -0.000000194 -0.000001070 -0.000000514 23 6 -0.000000232 -0.000001086 -0.000000522 24 6 -0.000000279 -0.000000829 -0.000000378 25 6 -0.000000200 -0.000000574 -0.000000483 26 6 0.000000107 0.000000512 0.000000180 27 6 0.000000030 0.000000573 0.000000191 28 6 0.000000153 0.000000763 0.000000250 29 6 0.000000204 0.000000966 0.000000334 30 6 0.000000210 0.000000944 0.000000434 31 6 0.000000255 0.000000665 0.000000391 32 1 0.000000278 -0.000000432 0.000000612 33 1 0.000000360 0.000000319 0.000000689 34 1 -0.000000030 -0.000000012 -0.000000133 35 1 0.000000055 0.000000437 0.000000072 36 1 -0.000000178 -0.000000344 -0.000000281 37 1 -0.000000205 -0.000000794 -0.000000329 38 1 -0.000000316 -0.000001193 -0.000000532 39 1 -0.000000366 -0.000000784 -0.000000633 40 1 -0.000000236 -0.000000383 -0.000000450 41 1 0.000000042 0.000000396 0.000000027 42 1 0.000000248 0.000001147 0.000000395 43 1 0.000000301 0.000001085 0.000000501 44 1 0.000000235 0.000000234 0.000000473 45 1 0.000000159 -0.000000086 0.000000237 46 1 -0.000000179 0.000000393 -0.000000371 47 1 -0.000000165 0.000000558 -0.000000378 48 1 -0.000000078 0.000000690 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001491 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000039 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 89 DE= 1.18D-11 DEPred=-7.87D-12 R=-1.50D+00 Trust test=-1.50D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00242 0.00318 0.00392 0.00555 Eigenvalues --- 0.00803 0.00943 0.01311 0.01477 0.01639 Eigenvalues --- 0.01795 0.01916 0.02045 0.02067 0.02081 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02263 0.02278 0.02291 0.02425 Eigenvalues --- 0.02470 0.02493 0.03106 0.04613 0.04715 Eigenvalues --- 0.04913 0.05171 0.05497 0.05549 0.05587 Eigenvalues --- 0.05927 0.06021 0.06200 0.06639 0.07294 Eigenvalues --- 0.07366 0.08454 0.08659 0.09846 0.12587 Eigenvalues --- 0.15115 0.15477 0.15691 0.15940 0.15962 Eigenvalues --- 0.15993 0.16002 0.16004 0.16009 0.16015 Eigenvalues --- 0.16026 0.16109 0.16218 0.16938 0.18569 Eigenvalues --- 0.19257 0.19340 0.20812 0.21816 0.22037 Eigenvalues --- 0.22234 0.22662 0.22990 0.23382 0.23711 Eigenvalues --- 0.23978 0.24481 0.24677 0.24822 0.24987 Eigenvalues --- 0.25046 0.25190 0.25806 0.26170 0.27003 Eigenvalues --- 0.27169 0.28680 0.29379 0.29852 0.31090 Eigenvalues --- 0.32478 0.33496 0.34447 0.34485 0.34530 Eigenvalues --- 0.34656 0.34696 0.34825 0.34906 0.35348 Eigenvalues --- 0.35414 0.35444 0.35459 0.35500 0.35523 Eigenvalues --- 0.35714 0.35967 0.36075 0.36465 0.36676 Eigenvalues --- 0.39315 0.40619 0.40951 0.41908 0.42334 Eigenvalues --- 0.43232 0.44157 0.45350 0.45708 0.46497 Eigenvalues --- 0.46764 0.46873 0.47067 0.47424 0.47565 Eigenvalues --- 0.47928 0.48289 0.49299 0.51256 0.52206 Eigenvalues --- 0.52521 0.53856 0.54288 0.56371 0.59315 Eigenvalues --- 0.64126 0.67878 1.26143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.75254338D-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= 2.14053327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.343362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977468 6.695200 2 9 0 -2.003129 10.812774 2.790484 3 9 0 2.382331 9.359608 -0.049473 4 8 0 1.084526 8.430862 4.470820 5 7 0 1.112614 11.208237 5.094551 6 7 0 2.114111 10.936112 5.958500 7 7 0 2.699051 12.629206 4.575604 8 7 0 -0.487527 7.380565 6.491539 9 7 0 3.764025 4.202897 11.977350 10 6 0 3.038407 11.812933 5.606713 11 6 0 1.479375 12.215150 4.279688 12 6 0 -0.110891 10.438695 5.110344 13 6 0 -0.054234 9.196524 4.177880 14 6 0 -1.351268 8.341299 4.376555 15 6 0 -1.364432 7.115306 3.453926 16 6 0 -1.472843 7.893726 5.807509 17 6 0 -2.182967 7.278228 8.052159 18 6 0 -0.862868 7.032153 7.771472 19 6 0 2.980638 4.685574 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109520 6.367883 10.064135 22 6 0 0.820627 5.792438 10.914125 23 6 0 2.016766 5.277908 10.392549 24 6 0 2.266467 5.349274 9.015131 25 6 0 1.326692 5.924098 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183166 9.291828 1.968384 28 6 0 1.294972 9.718855 0.653791 29 6 0 0.327560 10.500699 0.041341 30 6 0 -0.791201 10.863457 0.784794 31 6 0 -0.900689 10.436256 2.098347 32 1 0 3.989765 11.868481 6.118745 33 1 0 0.834770 12.611492 3.507596 34 1 0 0.911036 7.992850 5.326940 35 1 0 -2.211548 8.973730 4.140464 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019398 6.782777 10.485356 38 1 0 0.631878 5.746139 11.981242 39 1 0 3.191863 4.952040 8.611902 40 1 0 1.515561 5.972994 7.107182 41 1 0 1.958831 8.682243 2.414586 42 1 0 0.449144 10.815759 -0.988883 43 1 0 -1.580380 11.473007 0.358541 44 1 0 -0.939874 11.090015 4.828551 45 1 0 -0.258186 10.114534 6.141986 46 1 0 -0.481614 6.497547 3.633679 47 1 0 -2.257027 6.511274 3.636151 48 1 0 -1.367285 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717330 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442847 3.895250 5.611648 2.846690 0.000000 6 N 5.923749 5.196461 6.217158 3.090229 1.350354 7 N 7.629523 5.347577 5.672911 4.499307 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377568 9 N 9.350106 12.702326 13.158466 9.022383 10.172399 10 C 7.206462 5.860764 6.200135 4.067715 2.082461 11 C 6.598682 4.038839 5.264132 3.809629 1.346250 12 C 4.088244 3.016994 5.831320 2.422686 1.445479 13 C 4.036572 2.887096 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716193 3.810428 5.599011 2.960094 5.057617 16 C 1.738015 4.231370 7.163478 2.935199 4.263671 17 C 1.715054 6.341182 9.529455 4.983077 5.920580 18 C 2.543572 6.356378 8.781545 4.079587 5.339299 19 C 8.190033 11.585163 12.257486 7.987351 9.171817 20 C 3.983392 7.641380 9.480793 4.757585 6.050834 21 C 4.700281 8.732057 10.837195 6.080033 7.044104 22 C 6.074745 9.958460 11.634607 6.967575 7.955098 23 C 6.765589 10.226715 11.217385 6.773261 8.003442 24 C 6.297204 9.318021 9.912781 5.616398 7.143512 25 C 4.981809 7.997851 8.974256 4.478130 6.119556 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424583 3.625135 2.348262 2.648241 3.667496 28 C 7.594472 4.079165 1.343870 4.033971 4.687415 29 C 7.840894 3.617635 2.352110 4.947475 5.162542 30 C 6.927193 2.343956 3.609553 4.798193 4.724129 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989813 6.935894 6.850197 4.793047 3.124563 33 H 6.787570 3.435595 5.061861 4.297424 2.136527 34 H 4.110211 4.783089 5.739212 0.977187 3.230070 35 H 2.843673 2.290845 6.229623 3.356776 4.117446 36 H 2.449403 7.251534 10.609173 6.046983 6.844220 37 H 4.424573 8.741835 11.366373 6.581590 7.293213 38 H 6.771749 10.820541 12.683034 7.988684 8.802962 39 H 7.122531 9.758333 9.751995 5.804449 7.472285 40 H 4.925500 7.378248 7.964807 3.630057 5.623240 41 H 6.562141 4.514155 2.590320 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132079 43 H 7.368069 2.555185 4.509547 5.767774 5.454550 44 H 4.155998 2.315403 6.150323 3.361140 2.073027 45 H 3.492622 3.842517 6.773213 2.725881 2.042646 46 H 4.210567 4.652652 5.473498 2.625130 5.183272 47 H 3.465304 4.391187 6.574228 3.943027 5.961784 48 H 4.611165 3.470750 4.882385 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432209 0.000000 9 N 9.180684 11.265997 7.633309 0.000000 10 C 1.321701 1.358179 5.732453 9.951090 0.000000 11 C 2.203915 1.321597 5.668704 11.343273 2.086470 12 C 2.432576 3.602784 3.376643 10.052658 3.471741 13 C 3.301286 4.418378 2.972956 10.017343 4.295531 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742100 6.940688 3.172762 10.364939 6.788754 16 C 4.705864 6.430168 1.304637 8.894602 5.979288 17 C 6.019003 8.034519 2.306626 7.760896 7.335291 18 C 5.233561 7.363955 1.378586 6.863107 6.539265 19 C 8.245625 10.389554 6.487468 1.163013 9.101145 20 C 5.623007 7.863523 2.462836 5.393642 6.844602 21 C 6.532189 8.787275 3.732540 4.832382 7.708867 22 C 7.258698 9.510348 4.877774 3.510083 8.326676 23 C 7.189265 9.399145 5.090239 2.592327 8.164222 24 C 6.370162 8.537794 4.251957 3.511639 7.347931 25 C 5.536002 7.732267 2.870936 4.834363 6.648131 26 C 4.037263 4.386130 4.430074 11.353620 4.670809 27 C 4.414902 4.498177 5.186817 11.521175 4.799513 28 C 5.503875 5.081555 6.536376 12.835304 5.652978 29 C 6.196299 5.542026 7.211425 13.926231 6.328033 30 C 5.934084 5.447015 6.692510 13.798060 6.230434 31 C 4.923379 4.889168 5.367316 12.578117 5.451637 32 H 2.100731 2.150797 6.350316 9.650669 1.081825 33 H 3.232730 2.148604 6.165630 12.289091 3.146427 34 H 3.241766 5.025664 1.920198 8.168920 4.381440 35 H 5.086012 6.137250 3.322344 10.949205 6.145973 36 H 6.887748 8.923056 3.350449 7.716745 8.187712 37 H 6.896484 9.106743 4.073182 5.635864 8.097494 38 H 8.087414 10.319558 5.836202 3.491698 9.123157 39 H 6.634095 8.687545 4.891992 3.494972 7.491766 40 H 5.129355 7.219051 2.524408 5.648661 6.218951 41 H 4.202781 4.560312 4.929562 10.713064 4.599606 42 H 7.145119 6.270103 8.284601 14.927879 7.155454 43 H 6.730309 6.118329 7.453595 14.711013 6.999432 44 H 3.259953 3.959150 4.090253 10.984735 4.117629 45 H 2.517231 4.185974 2.765750 9.229145 3.746812 46 H 5.642999 6.971449 2.991173 9.638865 6.673585 47 H 6.639227 7.929336 3.469875 10.543115 7.748052 48 H 6.090174 6.953723 4.180072 11.327869 6.995308 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387392 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897247 3.919184 2.563630 1.534430 0.000000 16 C 5.452022 2.969482 2.522980 1.504239 2.481339 17 C 7.212315 4.789189 4.818859 3.915598 4.673359 18 C 6.673988 4.387665 4.272271 3.671221 4.347377 19 C 10.380644 8.974902 8.933168 8.921608 9.263517 20 C 7.389527 5.369217 5.285666 4.934195 5.478726 21 C 8.377049 6.411830 6.530870 6.146940 6.769661 22 C 9.257480 7.492617 7.598038 7.345314 7.885368 23 C 9.261813 7.685203 7.633263 7.544548 7.934294 24 C 8.377600 6.841155 6.601968 6.599743 6.872357 25 C 7.400256 5.642006 5.346224 5.237601 5.562119 26 C 3.316557 2.517995 1.524987 2.537873 2.998596 27 C 3.738406 3.586335 2.534190 3.623003 3.665288 28 C 4.405975 4.728158 3.809514 4.770663 4.657430 29 C 4.714827 5.088307 4.354032 5.125968 5.096024 30 C 4.381424 4.399276 3.851600 4.424444 4.636970 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221134 6.633467 7.639461 33 H 1.081077 2.860790 3.591882 4.875285 5.920087 34 H 4.387205 2.659588 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154687 36 H 8.130628 5.747299 5.878159 4.951789 5.672469 37 H 8.617707 6.563679 6.822168 6.313207 7.047740 38 H 10.093577 8.353504 8.559694 8.276412 8.864254 39 H 8.628642 7.298800 6.943583 7.075683 7.214171 40 H 6.852777 5.155114 4.629926 4.613449 4.790148 41 H 4.023670 3.825701 2.725092 3.862943 3.818324 42 H 5.547748 6.136479 5.437899 6.176759 6.059782 43 H 5.028744 5.080239 4.700942 5.099463 5.349543 44 H 2.723958 1.091256 2.189301 2.815845 4.227074 45 H 3.301494 1.091358 2.177625 2.730557 4.176699 46 H 6.078963 4.225000 2.786268 2.169697 1.092385 47 H 6.849017 4.712089 3.515158 2.172001 1.093063 48 H 5.880947 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535881 1.469568 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718047 1.403015 22 C 5.979376 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944254 3.764506 2.453007 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297917 6.766873 27 C 4.873188 7.238629 6.555015 10.530687 7.372202 28 C 6.128027 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222255 7.968545 12.737741 9.099773 31 C 4.533178 6.860412 6.616169 11.497047 7.771503 32 H 6.762813 7.931654 7.047668 8.894234 7.142128 33 H 5.733411 7.629121 7.224378 11.296848 8.087429 34 H 2.433855 4.184537 3.169449 7.105951 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648684 2.674499 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275429 9.765559 6.905902 42 H 7.643511 10.058954 9.632282 13.934539 10.621398 43 H 6.520282 8.783567 8.671077 13.632543 9.877081 44 H 3.385067 5.144575 5.013279 9.890848 6.134813 45 H 2.553284 3.924050 3.538635 8.137553 4.486001 46 H 2.767199 4.798648 4.189569 8.574599 5.085537 47 H 2.690894 4.482725 4.394983 9.433022 5.580773 48 H 3.436289 5.707282 5.403939 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039569 9.081605 9.037363 7.929034 6.717918 27 C 8.704118 9.612671 9.368725 8.147019 7.061718 28 C 10.087427 10.996191 10.727833 9.484147 8.423174 29 C 10.850235 11.858679 11.716589 10.527366 9.385010 30 C 10.333491 11.441878 11.462635 10.367931 9.136647 31 C 8.979498 10.111672 10.193816 9.151511 7.888626 32 H 7.913711 8.364054 8.098999 7.338860 6.830109 33 H 9.102886 10.067590 10.128235 9.226186 8.169182 34 H 5.111073 6.005549 5.852687 4.735867 3.543502 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084778 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255298 9.049234 8.674142 7.400710 6.416703 42 H 11.927485 12.924911 12.753910 11.544063 10.423575 43 H 11.064551 12.225140 12.328829 11.279845 10.015878 44 H 7.099251 8.258202 8.572070 7.795138 6.558497 45 H 5.426117 6.528220 6.829029 6.110363 4.919284 46 H 6.442517 7.429529 7.308334 6.150651 4.920405 47 H 6.778740 7.934581 8.089215 7.123599 5.811794 48 H 7.832747 8.935559 8.935736 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641983 5.633972 6.461310 7.226161 7.233170 33 H 3.159555 3.675694 4.089418 4.089943 3.621197 34 H 3.196341 3.611274 4.996481 5.879397 5.636407 35 H 2.764715 4.042673 5.000779 5.057817 4.104751 36 H 7.302341 8.314801 9.602633 10.032605 9.217938 37 H 8.342188 9.147975 10.518391 11.167573 10.526392 38 H 10.059779 10.636408 12.022201 12.855337 12.392439 39 H 8.152409 8.185656 9.468488 10.604073 10.586467 40 H 5.899030 6.126369 7.465012 8.475705 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929831 4.987089 4.052826 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324068 3.654136 4.734218 5.439199 5.222371 47 H 4.008188 4.727352 5.639127 5.959720 5.405588 48 H 2.666690 3.192149 3.927893 4.235056 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490871 0.000000 33 H 3.119207 4.162229 0.000000 34 H 4.435808 5.012589 4.964644 0.000000 35 H 2.833298 7.123866 4.786846 3.481433 0.000000 36 H 7.858161 8.734125 8.552681 5.226872 5.206686 37 H 9.148985 8.367999 9.279062 5.639158 6.817562 38 H 11.046157 9.117421 10.907654 7.028896 8.943165 39 H 9.447328 7.395245 9.501423 5.023910 8.084837 40 H 7.130737 6.469580 7.582227 2.759444 5.630024 41 H 3.369485 5.291276 4.230507 3.170954 4.522796 42 H 3.390732 8.010155 4.857128 6.933381 6.064862 43 H 2.136296 8.022647 4.128638 6.557716 4.576867 44 H 2.807658 5.154799 2.684991 3.642347 2.563061 45 H 4.106986 4.595864 3.790695 2.555959 3.020455 46 H 4.248094 7.417258 6.255325 2.653778 3.062839 47 H 4.428315 8.595659 6.840205 3.884643 2.513978 48 H 3.064998 7.890099 5.743600 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809946 10.094673 7.337677 5.436633 42 H 11.095403 12.250703 13.926901 11.579325 9.493992 43 H 9.730046 11.174317 13.144516 11.550554 9.240085 44 H 6.035833 7.110420 9.065783 8.310219 6.115982 45 H 4.829715 5.526745 7.346564 6.682415 4.607618 46 H 5.809673 6.878666 8.454957 6.376969 4.040927 47 H 5.372869 6.965418 8.864071 7.541863 5.154631 48 H 6.703383 8.112799 9.924997 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987246 4.531878 0.000000 45 H 4.567291 7.200092 6.086205 1.772392 0.000000 46 H 3.494976 6.393852 6.057147 4.767440 4.407281 47 H 4.896814 6.873346 5.984929 4.911372 4.822661 48 H 3.556670 5.131633 4.543201 4.416434 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498216955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000026 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2798 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2849 2420. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000028 0.000000072 2 9 0.000000189 0.000000692 0.000000393 3 9 0.000000060 0.000000835 0.000000180 4 8 0.000000035 0.000000087 -0.000000314 5 7 0.000000066 -0.000000019 0.000000434 6 7 0.000000354 -0.000000270 0.000000682 7 7 0.000000103 -0.000000023 0.000000820 8 7 -0.000000067 -0.000000069 -0.000000281 9 7 -0.000000501 -0.000001425 -0.000000807 10 6 0.000000353 -0.000000377 0.000000380 11 6 0.000000488 0.000000198 0.000000693 12 6 0.000000342 0.000000055 0.000000255 13 6 0.000000202 0.000000370 0.000000243 14 6 0.000000090 0.000000128 -0.000000048 15 6 -0.000000181 0.000000541 -0.000000208 16 6 -0.000000143 0.000000051 -0.000000183 17 6 -0.000000134 -0.000000157 -0.000000418 18 6 -0.000000239 -0.000000417 0.000000076 19 6 -0.000000177 -0.000001396 -0.000000505 20 6 -0.000000205 -0.000000500 -0.000000438 21 6 -0.000000265 -0.000000757 -0.000000526 22 6 -0.000000315 -0.000000971 -0.000000523 23 6 -0.000000381 -0.000001007 -0.000000508 24 6 -0.000000421 -0.000000745 -0.000000735 25 6 -0.000000252 -0.000000572 -0.000000425 26 6 0.000000191 0.000000514 0.000000183 27 6 0.000000221 0.000000475 0.000000072 28 6 0.000000059 0.000000809 0.000000124 29 6 0.000000301 0.000000968 0.000000385 30 6 0.000000279 0.000000905 0.000000440 31 6 0.000000012 0.000000808 0.000000120 32 1 0.000000277 -0.000000445 0.000000624 33 1 0.000000389 0.000000310 0.000000762 34 1 -0.000000130 -0.000000101 0.000000187 35 1 0.000000073 0.000000564 0.000000044 36 1 -0.000000121 -0.000000378 -0.000000282 37 1 -0.000000178 -0.000000761 -0.000000303 38 1 -0.000000287 -0.000001185 -0.000000452 39 1 -0.000000308 -0.000000846 -0.000000606 40 1 -0.000000229 -0.000000430 -0.000000454 41 1 0.000000002 0.000000417 0.000000085 42 1 0.000000259 0.000001124 0.000000443 43 1 0.000000292 0.000001074 0.000000524 44 1 0.000000209 0.000000226 0.000000410 45 1 0.000000072 -0.000000009 0.000000373 46 1 -0.000000124 0.000000429 -0.000000355 47 1 -0.000000154 0.000000543 -0.000000391 48 1 -0.000000070 0.000000708 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001425 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000059 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 DE= -3.05D-11 DEPred=-1.34D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00262 0.00305 0.00394 0.00495 Eigenvalues --- 0.00812 0.00944 0.01315 0.01471 0.01639 Eigenvalues --- 0.01795 0.01916 0.02045 0.02067 0.02079 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02214 0.02229 0.02234 Eigenvalues --- 0.02255 0.02264 0.02277 0.02295 0.02423 Eigenvalues --- 0.02471 0.02492 0.03105 0.04608 0.04717 Eigenvalues --- 0.04896 0.05165 0.05499 0.05557 0.05586 Eigenvalues --- 0.05840 0.06054 0.06209 0.06638 0.07319 Eigenvalues --- 0.07423 0.08448 0.08673 0.09842 0.12560 Eigenvalues --- 0.15085 0.15447 0.15757 0.15939 0.15958 Eigenvalues --- 0.15993 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16027 0.16109 0.16209 0.16929 0.18661 Eigenvalues --- 0.19237 0.19354 0.20773 0.21797 0.22041 Eigenvalues --- 0.22299 0.22677 0.22989 0.23378 0.23709 Eigenvalues --- 0.23975 0.24494 0.24672 0.24822 0.24988 Eigenvalues --- 0.25049 0.25188 0.25802 0.26184 0.26973 Eigenvalues --- 0.27171 0.28702 0.29383 0.29864 0.31071 Eigenvalues --- 0.32511 0.33557 0.34443 0.34485 0.34530 Eigenvalues --- 0.34653 0.34696 0.34816 0.34888 0.35346 Eigenvalues --- 0.35414 0.35446 0.35459 0.35500 0.35523 Eigenvalues --- 0.35714 0.35966 0.36072 0.36461 0.36757 Eigenvalues --- 0.39312 0.40674 0.41006 0.41965 0.42326 Eigenvalues --- 0.43229 0.44302 0.45336 0.45591 0.46450 Eigenvalues --- 0.46766 0.46895 0.47135 0.47401 0.47559 Eigenvalues --- 0.47931 0.48303 0.49174 0.51299 0.52140 Eigenvalues --- 0.52642 0.53910 0.54265 0.56415 0.59269 Eigenvalues --- 0.63978 0.67878 1.26141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.53674372D-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= 2.15832304D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 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0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.653965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812769 2.790486 3 9 0 2.382342 9.359622 -0.049468 4 8 0 1.084528 8.430850 4.470817 5 7 0 1.112611 11.208235 5.094552 6 7 0 2.114129 10.936096 5.958472 7 7 0 2.699021 12.629236 4.575611 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764020 4.202898 11.977355 10 6 0 3.038409 11.812936 5.606688 11 6 0 1.479343 12.215176 4.279709 12 6 0 -0.110888 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115300 3.453921 16 6 0 -1.472843 7.893717 5.807505 17 6 0 -2.182967 7.278226 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980633 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109507 6.367916 10.064138 22 6 0 0.820639 5.792472 10.914130 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266449 5.349239 9.015128 25 6 0 1.326675 5.924063 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294981 9.718865 0.653795 29 6 0 0.327568 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989778 11.868480 6.118700 33 1 0 0.834717 12.611534 3.507644 34 1 0 0.911039 7.992840 5.326939 35 1 0 -2.211544 8.973723 4.140460 36 1 0 -2.733152 7.070300 8.958603 37 1 0 -1.019371 6.782839 10.485360 38 1 0 0.631902 5.746201 11.981251 39 1 0 3.191832 4.951978 8.611898 40 1 0 1.515532 5.972932 7.107175 41 1 0 1.958839 8.682247 2.414588 42 1 0 0.449154 10.815772 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939876 11.090000 4.828560 45 1 0 -0.258179 10.114520 6.141991 46 1 0 -0.481608 6.497543 3.633674 47 1 0 -2.257021 6.511266 3.636143 48 1 0 -1.367279 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846700 0.000000 6 N 5.923762 5.196455 6.217118 3.090219 1.350354 7 N 7.629519 5.347562 5.672920 4.499334 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206471 5.860751 6.200102 4.067721 2.082461 11 C 6.598671 4.038827 5.264159 3.809661 1.346250 12 C 4.088239 3.016997 5.831318 2.422687 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599017 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341176 9.529458 4.983078 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171818 20 C 3.983391 7.641375 9.480796 4.757584 6.050833 21 C 4.700281 8.732040 10.837188 6.080021 7.044079 22 C 6.074745 9.958445 11.634601 6.967565 7.955076 23 C 6.765588 10.226710 11.217389 6.773259 8.003441 24 C 6.297202 9.318026 9.912795 5.616407 7.143535 25 C 4.981807 7.997857 8.974271 4.478142 6.119582 26 C 5.266008 2.375624 3.626511 2.358306 3.022817 27 C 6.424585 3.625135 2.348262 2.648241 3.667491 28 C 7.594474 4.079165 1.343870 4.033972 4.687409 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989829 6.935881 6.850148 4.793046 3.124563 33 H 6.787548 3.435583 5.061928 4.297467 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230078 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251529 10.609176 6.046983 6.844216 37 H 4.424574 8.741808 11.366357 6.581570 7.293168 38 H 6.771749 10.820520 12.683022 7.988669 8.802927 39 H 7.122529 9.758345 9.752018 5.804467 7.472325 40 H 4.925497 7.378265 7.964833 3.630084 5.623291 41 H 6.562145 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368065 2.555185 4.509546 5.767774 5.454542 44 H 4.155983 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842523 6.773211 2.725881 2.042648 46 H 4.210572 4.652651 5.473503 2.625123 5.183274 47 H 3.465310 4.391187 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180689 11.266020 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951110 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301276 4.418386 2.972955 10.017338 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742091 6.940698 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979297 17 C 6.019017 8.034518 2.306626 7.760895 7.335303 18 C 5.233573 7.363963 1.378587 6.863107 6.539279 19 C 8.245632 10.389576 6.487468 1.163013 9.101165 20 C 5.623016 7.863535 2.462835 5.393642 6.844618 21 C 6.532176 8.787257 3.732536 4.832382 7.708857 22 C 7.258687 9.510335 4.877771 3.510083 8.326669 23 C 7.189272 9.399164 5.090238 2.592327 8.164241 24 C 6.370190 8.537844 4.251959 3.511639 7.347977 25 C 5.536034 7.732317 2.870939 4.834363 6.648178 26 C 4.037241 4.386132 4.430074 11.353617 4.670792 27 C 4.414869 4.498187 5.186820 11.521175 4.799490 28 C 5.503840 5.081558 6.536378 12.835305 5.652948 29 C 6.196267 5.542018 7.211426 13.926231 6.328002 30 C 5.934061 5.447002 6.692510 13.798058 6.230408 31 C 4.923361 4.889158 5.367315 12.578114 5.451619 32 H 2.100731 2.150797 6.350333 9.650697 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241761 5.025688 1.920200 8.168917 4.381449 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887765 8.923054 3.350449 7.716743 8.187725 37 H 6.896455 9.106697 4.073176 5.635865 8.097463 38 H 8.087390 10.319527 5.836198 3.491699 9.123135 39 H 6.634138 8.687621 4.891995 3.494971 7.491833 40 H 5.129409 7.219130 2.524415 5.648661 6.219024 41 H 4.202745 4.560330 4.929565 10.713065 4.599585 42 H 7.145086 6.270093 8.284602 14.927880 7.155420 43 H 6.730290 6.118310 7.453594 14.711010 6.999407 44 H 3.259959 3.959142 4.090241 10.984720 4.117629 45 H 2.517243 4.185974 2.765743 9.229130 3.746820 46 H 5.642986 6.971464 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469875 10.543117 7.748052 48 H 6.090160 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798823 2.544808 1.566264 0.000000 15 C 5.897261 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789179 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377022 6.411800 6.530855 6.146936 6.769666 22 C 9.257459 7.492590 7.598024 7.345311 7.885373 23 C 9.261821 7.685191 7.633259 7.544547 7.934295 24 C 8.377637 6.841161 6.601974 6.599745 6.872355 25 C 7.400294 5.642016 5.346233 5.237603 5.562116 26 C 3.316571 2.517995 1.524988 2.537874 2.998598 27 C 3.738432 3.586334 2.534190 3.623005 3.665292 28 C 4.405997 4.728158 3.809514 4.770665 4.657435 29 C 4.714838 5.088307 4.354032 5.125969 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636973 31 C 3.686112 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591905 4.875294 5.920110 34 H 4.387229 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747290 5.878157 4.951790 5.672474 37 H 8.617654 6.563635 6.822144 6.313199 7.047747 38 H 10.093539 8.353468 8.559676 8.276407 8.864261 39 H 8.628703 7.298818 6.943597 7.075687 7.214166 40 H 6.852845 5.155143 4.629948 4.613455 4.790140 41 H 4.023703 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136479 5.437900 6.176760 6.059786 43 H 5.028738 5.080241 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730559 4.176700 46 H 6.078982 4.224997 2.786265 2.169696 1.092385 47 H 6.849027 4.712088 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238631 6.555017 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931675 7.047689 8.894262 7.142152 33 H 5.733410 7.629101 7.224372 11.296856 8.087427 34 H 2.433858 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332768 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829287 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877077 44 H 3.385057 5.144557 5.013263 9.890833 6.134796 45 H 2.553283 3.924042 3.538624 8.137538 4.485987 46 H 2.767200 4.798654 4.189573 8.574602 5.085540 47 H 2.690895 4.482732 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081593 9.037361 7.929043 6.717928 27 C 8.704108 9.612662 9.368725 8.147030 7.061730 28 C 10.087418 10.996182 10.727835 9.484159 8.423187 29 C 10.850224 11.858669 11.716589 10.527376 9.385021 30 C 10.333478 11.441866 11.462632 10.367939 9.136656 31 C 8.979483 10.111659 10.193813 9.151518 7.888634 32 H 7.913710 8.364057 8.099026 7.338914 6.830163 33 H 9.102853 10.067563 10.128240 9.226221 8.169217 34 H 5.111061 6.005539 5.852684 4.735874 3.543513 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674144 7.400723 6.416717 42 H 11.927474 12.924902 12.753910 11.544074 10.423586 43 H 11.064536 12.225127 12.328826 11.279851 10.015885 44 H 7.099216 8.258170 8.572054 7.795140 6.558501 45 H 5.426083 6.528189 6.829014 6.110365 4.919291 46 H 6.442525 7.429537 7.308337 6.150648 4.920402 47 H 6.778752 7.934591 8.089217 7.123592 5.811785 48 H 7.832752 8.935564 8.935738 7.822559 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641960 5.633938 6.461267 7.226119 7.233137 33 H 3.159592 3.675753 4.089478 4.089988 3.621221 34 H 3.196342 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042672 5.000778 5.057816 4.104748 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342165 9.147956 10.518372 11.167552 10.526369 38 H 10.059761 10.636393 12.022187 12.855321 12.392421 39 H 8.152426 8.185676 9.468508 10.604092 10.586483 40 H 5.899052 6.126395 7.465036 8.475727 8.319297 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008190 4.727356 5.639131 5.959724 5.405591 48 H 2.666692 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490848 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012594 4.964674 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734149 8.552655 5.226872 5.206688 37 H 9.148961 8.367977 9.279001 5.639140 6.817552 38 H 11.046138 9.117408 10.907609 7.028881 8.943159 39 H 9.447343 7.395319 9.501484 5.023925 8.084842 40 H 7.130757 6.469657 7.582293 2.759472 5.630031 41 H 3.369485 5.291242 4.230570 3.170955 4.522796 42 H 3.390732 8.010109 4.857171 6.933383 6.064861 43 H 2.136295 8.022616 4.128646 6.557717 4.576864 44 H 2.807662 5.154801 2.684970 3.642343 2.563054 45 H 4.106989 4.595874 3.790684 2.555955 3.020460 46 H 4.248094 7.417251 6.255356 2.653776 3.062839 47 H 4.428317 8.595657 6.840221 3.884643 2.513980 48 H 3.065000 7.890086 5.743629 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809930 10.094660 7.337699 5.436661 42 H 11.095403 12.250682 13.926885 11.579345 9.494014 43 H 9.730043 11.174292 13.144496 11.550569 9.240103 44 H 6.035816 7.110369 9.065741 8.310233 6.116004 45 H 4.829707 5.526696 7.346523 6.682429 4.607644 46 H 5.809679 6.878677 8.454967 6.376962 4.040915 47 H 5.372876 6.965436 8.864086 7.541850 5.154611 48 H 6.703388 8.112804 9.925002 8.087713 5.702598 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494980 6.393855 6.057147 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543204 4.416431 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496437761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000028 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2849 2420. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 0.000000073 -0.000000129 2 9 0.000000238 0.000000690 0.000000392 3 9 0.000000136 0.000000788 0.000000157 4 8 0.000000025 0.000000105 0.000000059 5 7 0.000000255 -0.000000067 0.000000586 6 7 0.000000156 -0.000000203 0.000000412 7 7 0.000000575 -0.000000112 0.000000811 8 7 -0.000000058 -0.000000125 -0.000000230 9 7 -0.000000414 -0.000001484 -0.000000726 10 6 0.000000237 -0.000000164 0.000000573 11 6 0.000000313 0.000000102 0.000000605 12 6 0.000000124 0.000000144 0.000000346 13 6 0.000000007 0.000000205 0.000000062 14 6 -0.000000035 0.000000372 -0.000000063 15 6 -0.000000106 0.000000517 -0.000000276 16 6 -0.000000110 0.000000116 -0.000000104 17 6 -0.000000167 -0.000000250 -0.000000198 18 6 -0.000000156 -0.000000268 -0.000000355 19 6 -0.000000451 -0.000001216 -0.000000731 20 6 -0.000000202 -0.000000567 -0.000000382 21 6 -0.000000224 -0.000000809 -0.000000300 22 6 -0.000000305 -0.000001019 -0.000000472 23 6 -0.000000275 -0.000001059 -0.000000576 24 6 -0.000000251 -0.000000829 -0.000000476 25 6 -0.000000243 -0.000000543 -0.000000489 26 6 0.000000093 0.000000519 0.000000185 27 6 0.000000045 0.000000572 0.000000178 28 6 0.000000150 0.000000776 0.000000226 29 6 0.000000198 0.000000956 0.000000360 30 6 0.000000227 0.000000940 0.000000422 31 6 0.000000256 0.000000666 0.000000374 32 1 0.000000263 -0.000000451 0.000000616 33 1 0.000000343 0.000000321 0.000000697 34 1 -0.000000034 -0.000000001 -0.000000146 35 1 0.000000056 0.000000435 0.000000078 36 1 -0.000000179 -0.000000335 -0.000000295 37 1 -0.000000187 -0.000000802 -0.000000321 38 1 -0.000000304 -0.000001194 -0.000000507 39 1 -0.000000345 -0.000000803 -0.000000631 40 1 -0.000000228 -0.000000398 -0.000000441 41 1 0.000000043 0.000000389 0.000000035 42 1 0.000000246 0.000001149 0.000000397 43 1 0.000000301 0.000001085 0.000000502 44 1 0.000000240 0.000000231 0.000000486 45 1 0.000000166 -0.000000095 0.000000240 46 1 -0.000000175 0.000000390 -0.000000369 47 1 -0.000000161 0.000000562 -0.000000378 48 1 -0.000000079 0.000000691 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000030 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 91 DE= 1.18D-11 DEPred=-1.65D-11 R=-7.15D-01 Trust test=-7.15D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00249 0.00316 0.00394 0.00536 Eigenvalues --- 0.00805 0.00944 0.01312 0.01476 0.01639 Eigenvalues --- 0.01795 0.01916 0.02045 0.02067 0.02081 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02186 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02264 0.02278 0.02292 0.02424 Eigenvalues --- 0.02470 0.02493 0.03108 0.04613 0.04716 Eigenvalues --- 0.04909 0.05166 0.05499 0.05551 0.05587 Eigenvalues --- 0.05913 0.06036 0.06204 0.06639 0.07296 Eigenvalues --- 0.07370 0.08455 0.08658 0.09846 0.12580 Eigenvalues --- 0.15103 0.15476 0.15700 0.15939 0.15961 Eigenvalues --- 0.15993 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16027 0.16110 0.16221 0.16944 0.18604 Eigenvalues --- 0.19256 0.19348 0.20782 0.21816 0.22037 Eigenvalues --- 0.22245 0.22664 0.22989 0.23379 0.23712 Eigenvalues --- 0.23979 0.24482 0.24677 0.24824 0.24992 Eigenvalues --- 0.25046 0.25189 0.25804 0.26180 0.26994 Eigenvalues --- 0.27173 0.28701 0.29381 0.29882 0.31099 Eigenvalues --- 0.32482 0.33534 0.34447 0.34487 0.34531 Eigenvalues --- 0.34657 0.34696 0.34825 0.34909 0.35347 Eigenvalues --- 0.35414 0.35444 0.35459 0.35499 0.35524 Eigenvalues --- 0.35714 0.35968 0.36079 0.36476 0.36669 Eigenvalues --- 0.39324 0.40630 0.41015 0.41951 0.42332 Eigenvalues --- 0.43229 0.44222 0.45344 0.45646 0.46475 Eigenvalues --- 0.46762 0.46895 0.47058 0.47432 0.47570 Eigenvalues --- 0.47931 0.48306 0.49284 0.51279 0.52166 Eigenvalues --- 0.52556 0.53858 0.54289 0.56395 0.59313 Eigenvalues --- 0.64104 0.67848 1.26158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.80393073D-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= 2.17063130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26631 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00002 -0.00002 -1.56634 D15 2.57045 -0.00000 0.00000 -0.00002 -0.00002 2.57042 D16 0.53115 -0.00000 0.00000 -0.00002 -0.00002 0.53112 D17 1.54007 -0.00000 0.00000 -0.00002 -0.00002 1.54004 D18 -0.60636 -0.00000 0.00000 -0.00003 -0.00003 -0.60638 D19 -2.64566 -0.00000 0.00000 -0.00003 -0.00003 -2.64568 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14088 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0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 -0.00000 -0.00000 -3.11634 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.348983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695199 2 9 0 -2.003129 10.812773 2.790484 3 9 0 2.382334 9.359612 -0.049472 4 8 0 1.084526 8.430859 4.470819 5 7 0 1.112614 11.208236 5.094551 6 7 0 2.114115 10.936108 5.958494 7 7 0 2.699044 12.629212 4.575606 8 7 0 -0.487528 7.380563 6.491538 9 7 0 3.764025 4.202898 11.977351 10 6 0 3.038408 11.812932 5.606707 11 6 0 1.479367 12.215156 4.279693 12 6 0 -0.110890 10.438692 5.110345 13 6 0 -0.054233 9.196522 4.177880 14 6 0 -1.351268 8.341297 4.376554 15 6 0 -1.364431 7.115305 3.453924 16 6 0 -1.472843 7.893723 5.807508 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980637 4.685575 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109517 6.367891 10.064135 22 6 0 0.820630 5.792446 10.914126 23 6 0 2.016765 5.277909 10.392550 24 6 0 2.266463 5.349266 9.015130 25 6 0 1.326688 5.924090 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183168 9.291829 1.968384 28 6 0 1.294975 9.718858 0.653792 29 6 0 0.327562 10.500702 0.041343 30 6 0 -0.791200 10.863458 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989768 11.868480 6.118734 33 1 0 0.834758 12.611502 3.507608 34 1 0 0.911036 7.992847 5.326940 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733153 7.070302 8.958604 37 1 0 -1.019392 6.782791 10.485357 38 1 0 0.631884 5.746154 11.981244 39 1 0 3.191856 4.952026 8.611901 40 1 0 1.515554 5.972979 7.107180 41 1 0 1.958833 8.682244 2.414586 42 1 0 0.449147 10.815763 -0.988881 43 1 0 -1.580378 11.473009 0.358542 44 1 0 -0.939875 11.090011 4.828553 45 1 0 -0.258185 10.114530 6.141988 46 1 0 -0.481613 6.497546 3.633677 47 1 0 -2.257025 6.511272 3.636149 48 1 0 -1.367284 7.422574 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895249 5.611646 2.846692 0.000000 6 N 5.923752 5.196460 6.217148 3.090227 1.350354 7 N 7.629522 5.347574 5.672913 4.499313 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702324 13.158466 9.022383 10.172398 10 C 7.206464 5.860761 6.200127 4.067716 2.082461 11 C 6.598679 4.038837 5.264138 3.809637 1.346250 12 C 4.088242 3.016995 5.831319 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716195 3.810428 5.599013 2.960093 5.057618 16 C 1.738015 4.231370 7.163479 2.935199 4.263671 17 C 1.715054 6.341180 9.529456 4.983077 5.920579 18 C 2.543572 6.356377 8.781546 4.079587 5.339299 19 C 8.190033 11.585162 12.257487 7.987351 9.171817 20 C 3.983392 7.641379 9.480794 4.757584 6.050834 21 C 4.700281 8.732053 10.837193 6.080030 7.044098 22 C 6.074745 9.958456 11.634606 6.967572 7.955092 23 C 6.765589 10.226714 11.217386 6.773260 8.003441 24 C 6.297204 9.318022 9.912784 5.616400 7.143517 25 C 4.981809 7.997853 8.974260 4.478133 6.119562 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667494 28 C 7.594473 4.079165 1.343870 4.033972 4.687414 29 C 7.840894 3.617635 2.352110 4.947475 5.162541 30 C 6.927193 2.343956 3.609552 4.798194 4.724127 31 C 5.606862 1.355061 4.068234 3.686640 3.691419 32 H 7.989817 6.935891 6.850185 4.793046 3.124563 33 H 6.787565 3.435592 5.061877 4.297434 2.136527 34 H 4.110212 4.783090 5.739212 0.977187 3.230072 35 H 2.843673 2.290844 6.229623 3.356775 4.117445 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741828 11.366370 6.581585 7.293202 38 H 6.771749 10.820536 12.683031 7.988680 8.802953 39 H 7.122531 9.758336 9.752000 5.804453 7.472293 40 H 4.925499 7.378252 7.964813 3.630063 5.623251 41 H 6.562142 4.514155 2.590321 2.248488 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132077 43 H 7.368068 2.555185 4.509547 5.767774 5.454548 44 H 4.155994 2.315404 6.150323 3.361140 2.073027 45 H 3.492621 3.842519 6.773212 2.725881 2.042646 46 H 4.210569 4.652652 5.473500 2.625128 5.183273 47 H 3.465305 4.391187 6.574229 3.943026 5.961785 48 H 4.611166 3.470750 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432212 0.000000 9 N 9.180684 11.266001 7.633308 0.000000 10 C 1.321701 1.358178 5.732456 9.951093 0.000000 11 C 2.203915 1.321597 5.668706 11.343274 2.086470 12 C 2.432576 3.602784 3.376641 10.052655 3.471741 13 C 3.301284 4.418380 2.972956 10.017341 4.295530 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742098 6.940690 3.172762 10.364940 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.019006 8.034518 2.306626 7.760896 7.335293 18 C 5.233564 7.363957 1.378587 6.863107 6.539268 19 C 8.245626 10.389558 6.487468 1.163013 9.101149 20 C 5.623008 7.863525 2.462836 5.393642 6.844605 21 C 6.532185 8.787270 3.732539 4.832382 7.708863 22 C 7.258694 9.510344 4.877773 3.510083 8.326673 23 C 7.189266 9.399149 5.090238 2.592327 8.164225 24 C 6.370167 8.537804 4.251958 3.511639 7.347940 25 C 5.536009 7.732278 2.870936 4.834363 6.648141 26 C 4.037258 4.386130 4.430074 11.353619 4.670805 27 C 4.414894 4.498179 5.186818 11.521175 4.799507 28 C 5.503867 5.081555 6.536376 12.835304 5.652970 29 C 6.196291 5.542024 7.211426 13.926231 6.328025 30 C 5.934079 5.447012 6.692510 13.798060 6.230428 31 C 4.923375 4.889166 5.367316 12.578116 5.451633 32 H 2.100731 2.150797 6.350320 9.650673 1.081825 33 H 3.232730 2.148604 6.165631 12.289092 3.146427 34 H 3.241765 5.025669 1.920199 8.168919 4.381441 35 H 5.086012 6.137249 3.322344 10.949205 6.145972 36 H 6.887751 8.923055 3.350449 7.716745 8.187714 37 H 6.896477 9.106731 4.073181 5.635865 8.097486 38 H 8.087407 10.319550 5.836202 3.491699 9.123151 39 H 6.634104 8.687562 4.891992 3.494972 7.491781 40 H 5.129366 7.219069 2.524410 5.648661 6.218967 41 H 4.202772 4.560316 4.929563 10.713064 4.599601 42 H 7.145111 6.270100 8.284602 14.927879 7.155445 43 H 6.730305 6.118325 7.453595 14.711012 6.999426 44 H 3.259955 3.959148 4.090250 10.984731 4.117629 45 H 2.517234 4.185974 2.765748 9.229141 3.746814 46 H 5.642996 6.971452 2.991174 9.638866 6.673584 47 H 6.639226 7.929338 3.469875 10.543116 7.748052 48 H 6.090170 6.953725 4.180072 11.327870 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387395 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897251 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789186 4.818858 3.915598 4.673361 18 C 6.673988 4.387663 4.272270 3.671221 4.347378 19 C 10.380646 8.974898 8.933167 8.921608 9.263518 20 C 7.389527 5.369214 5.285664 4.934194 5.478726 21 C 8.377042 6.411822 6.530866 6.146939 6.769662 22 C 9.257474 7.492610 7.598034 7.345314 7.885369 23 C 9.261814 7.685199 7.633262 7.544548 7.934295 24 C 8.377608 6.841155 6.601969 6.599744 6.872357 25 C 7.400264 5.642008 5.346226 5.237601 5.562118 26 C 3.316560 2.517995 1.524987 2.537873 2.998596 27 C 3.738412 3.586335 2.534190 3.623004 3.665290 28 C 4.405980 4.728158 3.809514 4.770663 4.657432 29 C 4.714830 5.088307 4.354032 5.125969 5.096025 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591888 4.875287 5.920093 34 H 4.387210 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738531 2.169111 1.093521 2.154688 36 H 8.130624 5.747296 5.878158 4.951789 5.672470 37 H 8.617694 6.563668 6.822162 6.313205 7.047742 38 H 10.093567 8.353495 8.559690 8.276411 8.864256 39 H 8.628656 7.298803 6.943586 7.075684 7.214170 40 H 6.852792 5.155120 4.629931 4.613450 4.790146 41 H 4.023677 3.825700 2.725092 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176760 6.059783 43 H 5.028743 5.080240 4.700942 5.099463 5.349543 44 H 2.723955 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091359 2.177626 2.730557 4.176700 46 H 6.078967 4.224999 2.786267 2.169697 1.092385 47 H 6.849020 4.712089 3.515158 2.172001 1.093063 48 H 5.880950 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766873 27 C 4.873189 7.238630 6.555015 10.530687 7.372203 28 C 6.128028 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917001 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771502 32 H 6.762816 7.931658 7.047672 8.894239 7.142133 33 H 5.733411 7.629116 7.224377 11.296849 8.087428 34 H 2.433856 4.184537 3.169449 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742229 2.729809 4.583454 2.163039 38 H 6.867092 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034318 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385065 5.144570 5.013275 9.890844 6.134809 45 H 2.553283 3.924048 3.538632 8.137549 4.485997 46 H 2.767199 4.798650 4.189570 8.574601 5.085538 47 H 2.690895 4.482727 4.394984 9.433023 5.580774 48 H 3.436289 5.707283 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081602 9.037362 7.929036 6.717920 27 C 8.704116 9.612669 9.368725 8.147021 7.061721 28 C 10.087425 10.996188 10.727833 9.484149 8.423177 29 C 10.850232 11.858676 11.716589 10.527368 9.385012 30 C 10.333488 11.441875 11.462634 10.367932 9.136649 31 C 8.979494 10.111669 10.193815 9.151513 7.888628 32 H 7.913710 8.364054 8.099004 7.338871 6.830120 33 H 9.102878 10.067583 10.128235 9.226193 8.169189 34 H 5.111070 6.005546 5.852686 4.735868 3.543505 35 H 6.804323 8.074476 8.403945 7.546633 6.171402 36 H 2.932412 4.252805 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255296 9.049232 8.674143 7.400713 6.416706 42 H 11.927482 12.924909 12.753910 11.544065 10.423577 43 H 11.064547 12.225137 12.328829 11.279846 10.015879 44 H 7.099242 8.258194 8.572066 7.795138 6.558498 45 H 5.426108 6.528212 6.829025 6.110363 4.919285 46 H 6.442519 7.429531 7.308335 6.150650 4.920405 47 H 6.778743 7.934584 8.089216 7.123597 5.811792 48 H 7.832749 8.935561 8.935736 7.822560 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641977 5.633963 6.461299 7.226151 7.233162 33 H 3.159564 3.675708 4.089432 4.089953 3.621202 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342182 9.147971 10.518386 11.167568 10.526387 38 H 10.059774 10.636404 12.022198 12.855333 12.392435 39 H 8.152413 8.185660 9.468492 10.604077 10.586470 40 H 5.899035 6.126375 7.465017 8.475710 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929832 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654137 4.734219 5.439200 5.222372 47 H 4.008189 4.727353 5.639128 5.959721 5.405589 48 H 2.666691 3.192150 3.927894 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119212 4.162229 0.000000 34 H 4.435809 5.012590 4.964651 0.000000 35 H 2.833297 7.123865 4.786844 3.481434 0.000000 36 H 7.858160 8.734130 8.552675 5.226872 5.206687 37 H 9.148979 8.367993 9.279048 5.639154 6.817560 38 H 11.046152 9.117416 10.907643 7.028892 8.943164 39 H 9.447332 7.395260 9.501436 5.023913 8.084838 40 H 7.130741 6.469597 7.582242 2.759450 5.630026 41 H 3.369485 5.291267 4.230522 3.170954 4.522796 42 H 3.390732 8.010144 4.857138 6.933382 6.064862 43 H 2.136296 8.022640 4.128640 6.557717 4.576866 44 H 2.807659 5.154800 2.684986 3.642346 2.563059 45 H 4.106987 4.595866 3.790692 2.555958 3.020456 46 H 4.248094 7.417256 6.255333 2.653778 3.062839 47 H 4.428316 8.595658 6.840209 3.884643 2.513979 48 H 3.064998 7.890096 5.743607 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305411 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809942 10.094670 7.337682 5.436640 42 H 11.095403 12.250698 13.926897 11.579330 9.493997 43 H 9.730045 11.174311 13.144511 11.550557 9.240089 44 H 6.035829 7.110408 9.065772 8.310222 6.115987 45 H 4.829712 5.526733 7.346554 6.682418 4.607624 46 H 5.809675 6.878669 8.454959 6.376967 4.040924 47 H 5.372871 6.965423 8.864075 7.541861 5.154627 48 H 6.703385 8.112800 9.924998 8.087716 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987247 4.531879 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896815 6.873348 5.984930 4.911371 4.822661 48 H 3.556671 5.131635 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497976646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000021 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3108 757. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000061 -0.000000035 2 9 0.000000230 0.000000680 0.000000375 3 9 0.000000094 0.000000819 0.000000160 4 8 -0.000000010 0.000000101 -0.000000185 5 7 0.000000252 0.000000073 0.000000460 6 7 0.000000247 -0.000000276 0.000000556 7 7 0.000000137 0.000000051 0.000000684 8 7 -0.000000153 -0.000000064 -0.000000251 9 7 -0.000000467 -0.000001446 -0.000000777 10 6 0.000000308 -0.000000449 0.000000561 11 6 0.000000352 0.000000106 0.000000681 12 6 0.000000300 0.000000083 0.000000294 13 6 0.000000155 0.000000336 0.000000182 14 6 0.000000045 0.000000211 -0.000000025 15 6 -0.000000156 0.000000531 -0.000000232 16 6 -0.000000077 0.000000047 -0.000000139 17 6 -0.000000110 -0.000000190 -0.000000350 18 6 -0.000000136 -0.000000385 -0.000000088 19 6 -0.000000298 -0.000001323 -0.000000605 20 6 -0.000000207 -0.000000515 -0.000000437 21 6 -0.000000225 -0.000000777 -0.000000470 22 6 -0.000000263 -0.000001001 -0.000000514 23 6 -0.000000371 -0.000001007 -0.000000543 24 6 -0.000000400 -0.000000767 -0.000000641 25 6 -0.000000242 -0.000000584 -0.000000411 26 6 0.000000179 0.000000511 0.000000172 27 6 0.000000143 0.000000504 0.000000138 28 6 0.000000116 0.000000770 0.000000180 29 6 0.000000266 0.000000983 0.000000341 30 6 0.000000223 0.000000927 0.000000464 31 6 0.000000080 0.000000756 0.000000228 32 1 0.000000332 -0.000000430 0.000000645 33 1 0.000000421 0.000000301 0.000000784 34 1 -0.000000087 -0.000000068 0.000000071 35 1 0.000000076 0.000000517 0.000000052 36 1 -0.000000157 -0.000000376 -0.000000250 37 1 -0.000000197 -0.000000762 -0.000000303 38 1 -0.000000290 -0.000001186 -0.000000479 39 1 -0.000000332 -0.000000829 -0.000000605 40 1 -0.000000233 -0.000000420 -0.000000444 41 1 0.000000006 0.000000419 0.000000059 42 1 0.000000259 0.000001134 0.000000416 43 1 0.000000295 0.000001078 0.000000513 44 1 0.000000227 0.000000216 0.000000431 45 1 0.000000097 -0.000000018 0.000000315 46 1 -0.000000145 0.000000420 -0.000000362 47 1 -0.000000157 0.000000544 -0.000000390 48 1 -0.000000072 0.000000697 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000038 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= 4.55D-13 DEPred=-9.35D-12 R=-4.86D-02 Trust test=-4.86D-02 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00219 0.00261 0.00306 0.00395 0.00498 Eigenvalues --- 0.00812 0.00944 0.01314 0.01472 0.01638 Eigenvalues --- 0.01795 0.01916 0.02045 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02265 0.02278 0.02295 0.02423 Eigenvalues --- 0.02471 0.02492 0.03106 0.04610 0.04720 Eigenvalues --- 0.04897 0.05163 0.05501 0.05558 0.05586 Eigenvalues --- 0.05846 0.06055 0.06206 0.06638 0.07321 Eigenvalues --- 0.07410 0.08450 0.08675 0.09845 0.12562 Eigenvalues --- 0.15089 0.15454 0.15749 0.15940 0.15961 Eigenvalues --- 0.15993 0.16002 0.16003 0.16009 0.16017 Eigenvalues --- 0.16026 0.16111 0.16215 0.16937 0.18660 Eigenvalues --- 0.19231 0.19359 0.20770 0.21801 0.22042 Eigenvalues --- 0.22293 0.22687 0.22988 0.23382 0.23704 Eigenvalues --- 0.23975 0.24479 0.24670 0.24823 0.24989 Eigenvalues --- 0.25052 0.25189 0.25801 0.26190 0.26971 Eigenvalues --- 0.27174 0.28719 0.29383 0.29879 0.31082 Eigenvalues --- 0.32503 0.33550 0.34444 0.34486 0.34531 Eigenvalues --- 0.34666 0.34694 0.34820 0.34896 0.35347 Eigenvalues --- 0.35414 0.35445 0.35459 0.35499 0.35524 Eigenvalues --- 0.35714 0.35965 0.36079 0.36474 0.36759 Eigenvalues --- 0.39316 0.40673 0.41015 0.41968 0.42327 Eigenvalues --- 0.43228 0.44274 0.45343 0.45627 0.46444 Eigenvalues --- 0.46764 0.46891 0.47136 0.47422 0.47563 Eigenvalues --- 0.47930 0.48304 0.49187 0.51297 0.52138 Eigenvalues --- 0.52622 0.53895 0.54242 0.56400 0.59289 Eigenvalues --- 0.64037 0.67875 1.26160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.94583282D-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= 2.18652645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.640913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812770 2.790486 3 9 0 2.382341 9.359621 -0.049469 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208236 5.094551 6 7 0 2.114128 10.936097 5.958473 7 7 0 2.699023 12.629234 4.575610 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038409 11.812935 5.606689 11 6 0 1.479345 12.215174 4.279708 12 6 0 -0.110888 10.438685 5.110348 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115301 3.453921 16 6 0 -1.472843 7.893718 5.807506 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109509 6.367913 10.064138 22 6 0 0.820638 5.792469 10.914129 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266451 5.349243 9.015128 25 6 0 1.326677 5.924066 8.173672 26 6 0 0.066395 9.648061 2.726279 27 6 0 1.183173 9.291831 1.968386 28 6 0 1.294980 9.718864 0.653795 29 6 0 0.327568 10.500708 0.041346 30 6 0 -0.791196 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989777 11.868480 6.118703 33 1 0 0.834721 12.611531 3.507641 34 1 0 0.911038 7.992841 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733152 7.070301 8.958603 37 1 0 -1.019374 6.782833 10.485360 38 1 0 0.631900 5.746195 11.981250 39 1 0 3.191835 4.951984 8.611899 40 1 0 1.515535 5.972937 7.107176 41 1 0 1.958838 8.682246 2.414588 42 1 0 0.449153 10.815771 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939876 11.090001 4.828559 45 1 0 -0.258179 10.114521 6.141991 46 1 0 -0.481609 6.497543 3.633674 47 1 0 -2.257021 6.511267 3.636144 48 1 0 -1.367280 7.422572 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611643 2.846699 0.000000 6 N 5.923761 5.196455 6.217120 3.090219 1.350354 7 N 7.629519 5.347562 5.672919 4.499332 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206471 5.860752 6.200105 4.067720 2.082461 11 C 6.598671 4.038828 5.264157 3.809659 1.346250 12 C 4.088239 3.016997 5.831319 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935199 4.263673 17 C 1.715054 6.341176 9.529458 4.983078 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171818 20 C 3.983391 7.641375 9.480796 4.757584 6.050834 21 C 4.700281 8.732042 10.837189 6.080022 7.044082 22 C 6.074745 9.958446 11.634602 6.967566 7.955078 23 C 6.765588 10.226710 11.217388 6.773259 8.003441 24 C 6.297203 9.318025 9.912794 5.616406 7.143533 25 C 4.981807 7.997857 8.974269 4.478141 6.119580 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687410 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724122 31 C 5.606860 1.355062 4.068234 3.686641 3.691415 32 H 7.989828 6.935881 6.850151 4.793046 3.124563 33 H 6.787549 3.435583 5.061924 4.297464 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424573 8.741811 11.366359 6.581572 7.293173 38 H 6.771749 10.820522 12.683023 7.988670 8.802931 39 H 7.122529 9.758344 9.752016 5.804465 7.472321 40 H 4.925497 7.378263 7.964831 3.630082 5.623286 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155984 2.315406 6.150325 3.361141 2.073025 45 H 3.492620 3.842523 6.773211 2.725881 2.042647 46 H 4.210572 4.652651 5.473503 2.625123 5.183274 47 H 3.465310 4.391187 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432222 0.000000 9 N 9.180689 11.266019 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951109 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376638 10.052648 3.471741 13 C 3.301277 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979297 17 C 6.019016 8.034518 2.306626 7.760895 7.335303 18 C 5.233572 7.363963 1.378587 6.863107 6.539278 19 C 8.245631 10.389574 6.487468 1.163013 9.101164 20 C 5.623016 7.863534 2.462835 5.393642 6.844617 21 C 6.532178 8.787259 3.732537 4.832382 7.708859 22 C 7.258688 9.510337 4.877771 3.510083 8.326671 23 C 7.189272 9.399163 5.090238 2.592327 8.164240 24 C 6.370187 8.537840 4.251959 3.511639 7.347973 25 C 5.536032 7.732313 2.870938 4.834363 6.648174 26 C 4.037243 4.386131 4.430074 11.353618 4.670793 27 C 4.414871 4.498186 5.186820 11.521175 4.799492 28 C 5.503842 5.081558 6.536378 12.835305 5.652950 29 C 6.196269 5.542019 7.211426 13.926231 6.328004 30 C 5.934063 5.447003 6.692510 13.798058 6.230410 31 C 4.923362 4.889159 5.367315 12.578115 5.451620 32 H 2.100731 2.150797 6.350332 9.650695 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241762 5.025686 1.920200 8.168917 4.381448 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887763 8.923054 3.350449 7.716743 8.187724 37 H 6.896459 9.106702 4.073176 5.635865 8.097467 38 H 8.087393 10.319531 5.836199 3.491699 9.123138 39 H 6.634134 8.687615 4.891995 3.494971 7.491827 40 H 5.129404 7.219124 2.524414 5.648661 6.219018 41 H 4.202748 4.560329 4.929565 10.713065 4.599587 42 H 7.145088 6.270093 8.284602 14.927880 7.155422 43 H 6.730291 6.118311 7.453594 14.711011 6.999409 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517242 4.185974 2.765744 9.229130 3.746819 46 H 5.642987 6.971463 2.991175 9.638868 6.673583 47 H 6.639223 7.929343 3.469875 10.543117 7.748052 48 H 6.090161 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387404 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789180 4.818856 3.915598 4.673363 18 C 6.673988 4.387657 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377025 6.411803 6.530856 6.146936 6.769666 22 C 9.257461 7.492592 7.598025 7.345311 7.885373 23 C 9.261821 7.685192 7.633259 7.544547 7.934295 24 C 8.377634 6.841160 6.601973 6.599745 6.872355 25 C 7.400291 5.642014 5.346232 5.237603 5.562116 26 C 3.316570 2.517995 1.524988 2.537874 2.998597 27 C 3.738430 3.586334 2.534190 3.623005 3.665292 28 C 4.405996 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636972 31 C 3.686112 3.113827 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639456 33 H 1.081077 2.860788 3.591904 4.875293 5.920109 34 H 4.387227 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130616 5.747290 5.878157 4.951790 5.672474 37 H 8.617659 6.563639 6.822146 6.313200 7.047747 38 H 10.093543 8.353471 8.559677 8.276407 8.864260 39 H 8.628698 7.298816 6.943595 7.075686 7.214166 40 H 6.852839 5.155140 4.629946 4.613454 4.790141 41 H 4.023700 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059786 43 H 5.028738 5.080241 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815839 4.227069 45 H 3.301490 1.091359 2.177626 2.730559 4.176700 46 H 6.078980 4.224997 2.786266 2.169696 1.092385 47 H 6.849026 4.712088 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737740 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931673 7.047688 8.894261 7.142151 33 H 5.733410 7.629102 7.224372 11.296855 8.087427 34 H 2.433857 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867089 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765560 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877078 44 H 3.385058 5.144558 5.013264 9.890834 6.134797 45 H 2.553283 3.924042 3.538625 8.137539 4.485987 46 H 2.767200 4.798654 4.189573 8.574602 5.085540 47 H 2.690895 4.482731 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081594 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061729 28 C 10.087419 10.996183 10.727835 9.484158 8.423185 29 C 10.850225 11.858670 11.716589 10.527375 9.385020 30 C 10.333479 11.441867 11.462632 10.367938 9.136655 31 C 8.979485 10.111660 10.193813 9.151518 7.888633 32 H 7.913712 8.364058 8.099025 7.338909 6.830158 33 H 9.102856 10.067566 10.128240 9.226218 8.169214 34 H 5.111062 6.005540 5.852684 4.735873 3.543512 35 H 6.804319 8.074473 8.403944 7.546635 6.171403 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674144 7.400721 6.416716 42 H 11.927475 12.924903 12.753910 11.544073 10.423585 43 H 11.064537 12.225128 12.328826 11.279851 10.015885 44 H 7.099218 8.258173 8.572055 7.795139 6.558500 45 H 5.426086 6.528191 6.829015 6.110364 4.919289 46 H 6.442525 7.429536 7.308337 6.150648 4.920402 47 H 6.778751 7.934591 8.089217 7.123592 5.811786 48 H 7.832751 8.935563 8.935738 7.822560 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641961 5.633940 6.461269 7.226122 7.233139 33 H 3.159590 3.675749 4.089474 4.089985 3.621219 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342167 9.147958 10.518374 11.167554 10.526371 38 H 10.059763 10.636394 12.022188 12.855322 12.392423 39 H 8.152424 8.185674 9.468507 10.604090 10.586481 40 H 5.899050 6.126392 7.465034 8.475725 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654138 4.734222 5.439202 5.222372 47 H 4.008190 4.727355 5.639131 5.959724 5.405590 48 H 2.666692 3.192153 3.927897 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490850 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012594 4.964672 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734147 8.552657 5.226872 5.206688 37 H 9.148963 8.367981 9.279006 5.639142 6.817553 38 H 11.046139 9.117410 10.907613 7.028883 8.943160 39 H 9.447342 7.395313 9.501479 5.023923 8.084841 40 H 7.130755 6.469650 7.582288 2.759469 5.630030 41 H 3.369485 5.291245 4.230566 3.170955 4.522796 42 H 3.390732 8.010112 4.857168 6.933383 6.064861 43 H 2.136295 8.022618 4.128645 6.557717 4.576864 44 H 2.807662 5.154801 2.684972 3.642343 2.563055 45 H 4.106989 4.595873 3.790685 2.555955 3.020460 46 H 4.248094 7.417252 6.255354 2.653776 3.062839 47 H 4.428317 8.595657 6.840220 3.884643 2.513980 48 H 3.065000 7.890087 5.743627 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809931 10.094662 7.337697 5.436658 42 H 11.095403 12.250684 13.926887 11.579343 9.494012 43 H 9.730043 11.174295 13.144498 11.550568 9.240101 44 H 6.035817 7.110373 9.065744 8.310231 6.116001 45 H 4.829707 5.526701 7.346527 6.682427 4.607641 46 H 5.809679 6.878676 8.454966 6.376963 4.040917 47 H 5.372875 6.965435 8.864084 7.541852 5.154613 48 H 6.703387 8.112803 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531882 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494979 6.393855 6.057147 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543203 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496610422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000018 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3527 3449. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 0.000000081 -0.000000146 2 9 0.000000238 0.000000686 0.000000386 3 9 0.000000138 0.000000789 0.000000150 4 8 0.000000008 0.000000113 0.000000049 5 7 0.000000282 -0.000000066 0.000000578 6 7 0.000000147 -0.000000159 0.000000369 7 7 0.000000551 -0.000000043 0.000000733 8 7 -0.000000134 -0.000000110 -0.000000203 9 7 -0.000000468 -0.000001448 -0.000000779 10 6 0.000000228 -0.000000265 0.000000666 11 6 0.000000289 0.000000052 0.000000653 12 6 0.000000149 0.000000126 0.000000352 13 6 0.000000019 0.000000237 0.000000063 14 6 -0.000000035 0.000000380 -0.000000055 15 6 -0.000000099 0.000000516 -0.000000277 16 6 -0.000000023 0.000000088 -0.000000083 17 6 -0.000000138 -0.000000260 -0.000000183 18 6 -0.000000105 -0.000000273 -0.000000391 19 6 -0.000000182 -0.000001385 -0.000000483 20 6 -0.000000217 -0.000000567 -0.000000372 21 6 -0.000000233 -0.000000788 -0.000000378 22 6 -0.000000442 -0.000000959 -0.000000430 23 6 -0.000000372 -0.000001001 -0.000000647 24 6 -0.000000249 -0.000000804 -0.000000659 25 6 -0.000000301 -0.000000524 -0.000000487 26 6 0.000000106 0.000000511 0.000000184 27 6 0.000000036 0.000000571 0.000000186 28 6 0.000000152 0.000000766 0.000000245 29 6 0.000000203 0.000000964 0.000000338 30 6 0.000000213 0.000000944 0.000000431 31 6 0.000000252 0.000000669 0.000000384 32 1 0.000000279 -0.000000433 0.000000612 33 1 0.000000359 0.000000318 0.000000691 34 1 -0.000000033 -0.000000012 -0.000000134 35 1 0.000000052 0.000000439 0.000000072 36 1 -0.000000177 -0.000000341 -0.000000291 37 1 -0.000000183 -0.000000806 -0.000000320 38 1 -0.000000290 -0.000001213 -0.000000473 39 1 -0.000000308 -0.000000815 -0.000000615 40 1 -0.000000223 -0.000000392 -0.000000429 41 1 0.000000044 0.000000394 0.000000029 42 1 0.000000248 0.000001146 0.000000396 43 1 0.000000301 0.000001085 0.000000501 44 1 0.000000234 0.000000234 0.000000474 45 1 0.000000158 -0.000000087 0.000000240 46 1 -0.000000177 0.000000392 -0.000000370 47 1 -0.000000167 0.000000558 -0.000000377 48 1 -0.000000079 0.000000691 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000037 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 93 DE= 1.82D-11 DEPred=-7.64D-12 R=-2.38D+00 Trust test=-2.38D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00242 0.00317 0.00392 0.00553 Eigenvalues --- 0.00803 0.00943 0.01311 0.01478 0.01640 Eigenvalues --- 0.01795 0.01916 0.02045 0.02067 0.02081 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02264 0.02279 0.02291 0.02425 Eigenvalues --- 0.02472 0.02494 0.03107 0.04615 0.04718 Eigenvalues --- 0.04914 0.05171 0.05499 0.05549 0.05587 Eigenvalues --- 0.05926 0.06026 0.06201 0.06641 0.07297 Eigenvalues --- 0.07374 0.08454 0.08660 0.09848 0.12591 Eigenvalues --- 0.15114 0.15478 0.15707 0.15938 0.15964 Eigenvalues --- 0.15993 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16028 0.16109 0.16222 0.16948 0.18580 Eigenvalues --- 0.19269 0.19352 0.20816 0.21819 0.22037 Eigenvalues --- 0.22233 0.22662 0.22988 0.23383 0.23712 Eigenvalues --- 0.23975 0.24481 0.24676 0.24826 0.24987 Eigenvalues --- 0.25048 0.25192 0.25806 0.26191 0.27001 Eigenvalues --- 0.27175 0.28705 0.29380 0.29891 0.31107 Eigenvalues --- 0.32491 0.33489 0.34447 0.34487 0.34531 Eigenvalues --- 0.34660 0.34697 0.34827 0.34917 0.35348 Eigenvalues --- 0.35414 0.35448 0.35460 0.35499 0.35524 Eigenvalues --- 0.35715 0.35968 0.36086 0.36476 0.36687 Eigenvalues --- 0.39311 0.40605 0.41135 0.42084 0.42329 Eigenvalues --- 0.43234 0.44209 0.45351 0.45618 0.46446 Eigenvalues --- 0.46757 0.46853 0.47071 0.47427 0.47567 Eigenvalues --- 0.47929 0.48307 0.49288 0.51264 0.52167 Eigenvalues --- 0.52539 0.53852 0.54265 0.56373 0.59322 Eigenvalues --- 0.64162 0.67881 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.57866235D-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= 2.14056138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 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0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.281975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977468 6.695200 2 9 0 -2.003129 10.812774 2.790484 3 9 0 2.382331 9.359608 -0.049473 4 8 0 1.084526 8.430861 4.470820 5 7 0 1.112614 11.208237 5.094551 6 7 0 2.114111 10.936112 5.958500 7 7 0 2.699051 12.629206 4.575604 8 7 0 -0.487527 7.380565 6.491539 9 7 0 3.764025 4.202897 11.977351 10 6 0 3.038407 11.812933 5.606712 11 6 0 1.479374 12.215150 4.279688 12 6 0 -0.110891 10.438695 5.110344 13 6 0 -0.054234 9.196524 4.177880 14 6 0 -1.351268 8.341299 4.376555 15 6 0 -1.364432 7.115306 3.453926 16 6 0 -1.472843 7.893726 5.807509 17 6 0 -2.182967 7.278228 8.052159 18 6 0 -0.862868 7.032153 7.771472 19 6 0 2.980638 4.685574 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109520 6.367884 10.064135 22 6 0 0.820627 5.792439 10.914125 23 6 0 2.016766 5.277908 10.392549 24 6 0 2.266467 5.349274 9.015130 25 6 0 1.326692 5.924097 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183166 9.291828 1.968384 28 6 0 1.294973 9.718856 0.653791 29 6 0 0.327560 10.500700 0.041341 30 6 0 -0.791201 10.863457 0.784794 31 6 0 -0.900689 10.436256 2.098347 32 1 0 3.989765 11.868481 6.118744 33 1 0 0.834770 12.611493 3.507597 34 1 0 0.911036 7.992850 5.326940 35 1 0 -2.211548 8.973730 4.140464 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019398 6.782778 10.485356 38 1 0 0.631878 5.746140 11.981243 39 1 0 3.191862 4.952039 8.611902 40 1 0 1.515561 5.972993 7.107182 41 1 0 1.958831 8.682243 2.414586 42 1 0 0.449144 10.815759 -0.988883 43 1 0 -1.580380 11.473008 0.358541 44 1 0 -0.939874 11.090015 4.828551 45 1 0 -0.258186 10.114534 6.141986 46 1 0 -0.481614 6.497547 3.633679 47 1 0 -2.257026 6.511274 3.636151 48 1 0 -1.367285 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717330 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442847 3.895250 5.611648 2.846690 0.000000 6 N 5.923749 5.196461 6.217157 3.090229 1.350354 7 N 7.629523 5.347577 5.672911 4.499308 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377568 9 N 9.350107 12.702326 13.158466 9.022384 10.172400 10 C 7.206463 5.860764 6.200135 4.067715 2.082461 11 C 6.598682 4.038839 5.264132 3.809630 1.346250 12 C 4.088244 3.016994 5.831320 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716193 3.810428 5.599011 2.960094 5.057617 16 C 1.738015 4.231370 7.163478 2.935199 4.263671 17 C 1.715054 6.341181 9.529455 4.983077 5.920580 18 C 2.543572 6.356378 8.781546 4.079587 5.339299 19 C 8.190033 11.585163 12.257487 7.987352 9.171818 20 C 3.983392 7.641380 9.480793 4.757585 6.050834 21 C 4.700281 8.732056 10.837195 6.080033 7.044104 22 C 6.074745 9.958460 11.634607 6.967575 7.955097 23 C 6.765589 10.226715 11.217385 6.773261 8.003442 24 C 6.297204 9.318021 9.912781 5.616398 7.143513 25 C 4.981809 7.997851 8.974257 4.478130 6.119557 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424583 3.625135 2.348262 2.648241 3.667496 28 C 7.594472 4.079165 1.343870 4.033972 4.687415 29 C 7.840894 3.617635 2.352110 4.947475 5.162542 30 C 6.927193 2.343956 3.609553 4.798193 4.724129 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989814 6.935894 6.850197 4.793047 3.124563 33 H 6.787570 3.435595 5.061862 4.297424 2.136527 34 H 4.110211 4.783089 5.739212 0.977187 3.230070 35 H 2.843673 2.290845 6.229623 3.356776 4.117446 36 H 2.449403 7.251534 10.609173 6.046983 6.844219 37 H 4.424573 8.741834 11.366373 6.581590 7.293212 38 H 6.771749 10.820541 12.683034 7.988684 8.802962 39 H 7.122531 9.758333 9.751996 5.804450 7.472285 40 H 4.925500 7.378249 7.964808 3.630057 5.623241 41 H 6.562142 4.514155 2.590320 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132079 43 H 7.368068 2.555185 4.509547 5.767774 5.454550 44 H 4.155998 2.315403 6.150323 3.361140 2.073027 45 H 3.492622 3.842517 6.773213 2.725881 2.042646 46 H 4.210568 4.652652 5.473498 2.625129 5.183272 47 H 3.465304 4.391187 6.574228 3.943027 5.961784 48 H 4.611165 3.470750 4.882385 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432210 0.000000 9 N 9.180685 11.265998 7.633309 0.000000 10 C 1.321701 1.358179 5.732453 9.951091 0.000000 11 C 2.203915 1.321597 5.668704 11.343274 2.086470 12 C 2.432576 3.602784 3.376643 10.052659 3.471741 13 C 3.301286 4.418378 2.972956 10.017343 4.295530 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742100 6.940688 3.172762 10.364940 6.788754 16 C 4.705864 6.430168 1.304637 8.894603 5.979288 17 C 6.019003 8.034518 2.306626 7.760896 7.335291 18 C 5.233562 7.363955 1.378586 6.863108 6.539265 19 C 8.245626 10.389555 6.487469 1.163013 9.101146 20 C 5.623007 7.863523 2.462836 5.393643 6.844602 21 C 6.532188 8.787275 3.732540 4.832383 7.708866 22 C 7.258698 9.510347 4.877774 3.510084 8.326675 23 C 7.189265 9.399146 5.090239 2.592328 8.164223 24 C 6.370162 8.537795 4.251957 3.511639 7.347931 25 C 5.536002 7.732268 2.870936 4.834364 6.648131 26 C 4.037263 4.386129 4.430074 11.353620 4.670809 27 C 4.414902 4.498177 5.186818 11.521175 4.799513 28 C 5.503875 5.081555 6.536376 12.835304 5.652977 29 C 6.196298 5.542026 7.211425 13.926232 6.328033 30 C 5.934084 5.447015 6.692510 13.798061 6.230434 31 C 4.923378 4.889168 5.367317 12.578118 5.451637 32 H 2.100731 2.150797 6.350316 9.650669 1.081825 33 H 3.232730 2.148604 6.165630 12.289091 3.146427 34 H 3.241766 5.025664 1.920198 8.168920 4.381440 35 H 5.086012 6.137250 3.322344 10.949206 6.145973 36 H 6.887748 8.923056 3.350449 7.716746 8.187712 37 H 6.896484 9.106742 4.073182 5.635865 8.097493 38 H 8.087413 10.319558 5.836202 3.491699 9.123157 39 H 6.634095 8.687546 4.891992 3.494972 7.491767 40 H 5.129355 7.219052 2.524408 5.648662 6.218953 41 H 4.202781 4.560312 4.929562 10.713064 4.599606 42 H 7.145119 6.270102 8.284601 14.927880 7.155453 43 H 6.730309 6.118329 7.453595 14.711014 6.999432 44 H 3.259954 3.959150 4.090253 10.984735 4.117629 45 H 2.517231 4.185974 2.765750 9.229145 3.746812 46 H 5.642999 6.971449 2.991173 9.638866 6.673585 47 H 6.639227 7.929336 3.469875 10.543116 7.748052 48 H 6.090173 6.953723 4.180072 11.327870 6.995308 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387392 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897248 3.919184 2.563630 1.534430 0.000000 16 C 5.452022 2.969482 2.522980 1.504239 2.481339 17 C 7.212314 4.789188 4.818858 3.915598 4.673359 18 C 6.673988 4.387665 4.272271 3.671221 4.347377 19 C 10.380645 8.974902 8.933168 8.921609 9.263518 20 C 7.389527 5.369216 5.285665 4.934194 5.478726 21 C 8.377048 6.411829 6.530869 6.146940 6.769661 22 C 9.257480 7.492616 7.598037 7.345314 7.885368 23 C 9.261814 7.685202 7.633263 7.544548 7.934294 24 C 8.377601 6.841155 6.601968 6.599743 6.872357 25 C 7.400257 5.642007 5.346224 5.237601 5.562119 26 C 3.316557 2.517995 1.524987 2.537873 2.998596 27 C 3.738406 3.586335 2.534190 3.623003 3.665288 28 C 4.405975 4.728158 3.809514 4.770663 4.657430 29 C 4.714827 5.088307 4.354032 5.125968 5.096024 30 C 4.381423 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221134 6.633467 7.639461 33 H 1.081077 2.860790 3.591882 4.875285 5.920088 34 H 4.387205 2.659588 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154687 36 H 8.130628 5.747298 5.878159 4.951789 5.672469 37 H 8.617706 6.563678 6.822167 6.313207 7.047740 38 H 10.093577 8.353504 8.559694 8.276412 8.864254 39 H 8.628643 7.298800 6.943583 7.075683 7.214171 40 H 6.852778 5.155115 4.629927 4.613449 4.790148 41 H 4.023670 3.825701 2.725092 3.862943 3.818324 42 H 5.547748 6.136479 5.437899 6.176759 6.059782 43 H 5.028744 5.080239 4.700942 5.099463 5.349543 44 H 2.723958 1.091256 2.189301 2.815845 4.227074 45 H 3.301494 1.091358 2.177625 2.730557 4.176699 46 H 6.078963 4.225000 2.786268 2.169697 1.092385 47 H 6.849017 4.712089 3.515158 2.172001 1.093063 48 H 5.880947 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425028 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297918 6.766873 27 C 4.873188 7.238629 6.555015 10.530687 7.372202 28 C 6.128027 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737742 9.099773 31 C 4.533178 6.860412 6.616169 11.497048 7.771503 32 H 6.762813 7.931654 7.047668 8.894235 7.142129 33 H 5.733411 7.629121 7.224378 11.296848 8.087429 34 H 2.433855 4.184537 3.169449 7.105951 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583455 2.163039 38 H 6.867092 5.070340 4.648684 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687010 4.593497 2.152080 41 H 4.889794 7.134983 6.275429 9.765559 6.905902 42 H 7.643511 10.058954 9.632282 13.934540 10.621398 43 H 6.520282 8.783567 8.671076 13.632544 9.877081 44 H 3.385067 5.144574 5.013278 9.890848 6.134812 45 H 2.553284 3.924050 3.538635 8.137554 4.486000 46 H 2.767199 4.798648 4.189569 8.574600 5.085536 47 H 2.690894 4.482725 4.394983 9.433022 5.580773 48 H 3.436289 5.707282 5.403939 10.242490 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081605 9.037363 7.929034 6.717918 27 C 8.704118 9.612671 9.368725 8.147019 7.061718 28 C 10.087427 10.996191 10.727834 9.484147 8.423174 29 C 10.850235 11.858679 11.716589 10.527366 9.385010 30 C 10.333491 11.441878 11.462635 10.367931 9.136647 31 C 8.979497 10.111672 10.193816 9.151511 7.888626 32 H 7.913711 8.364054 8.098999 7.338861 6.830110 33 H 9.102886 10.067589 10.128235 9.226186 8.169182 34 H 5.111072 6.005549 5.852687 4.735867 3.543503 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255297 9.049234 8.674143 7.400710 6.416704 42 H 11.927485 12.924911 12.753910 11.544063 10.423575 43 H 11.064550 12.225140 12.328830 11.279845 10.015878 44 H 7.099250 8.258201 8.572070 7.795138 6.558497 45 H 5.426116 6.528220 6.829029 6.110363 4.919284 46 H 6.442517 7.429529 7.308334 6.150650 4.920405 47 H 6.778740 7.934581 8.089215 7.123599 5.811794 48 H 7.832747 8.935559 8.935736 7.822560 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641982 5.633972 6.461309 7.226161 7.233170 33 H 3.159555 3.675695 4.089419 4.089943 3.621197 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764715 4.042673 5.000779 5.057817 4.104751 36 H 7.302341 8.314801 9.602633 10.032605 9.217938 37 H 8.342187 9.147975 10.518390 11.167573 10.526392 38 H 10.059779 10.636408 12.022201 12.855337 12.392439 39 H 8.152410 8.185656 9.468488 10.604073 10.586467 40 H 5.899030 6.126370 7.465012 8.475705 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929831 4.987089 4.052826 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324068 3.654136 4.734218 5.439199 5.222371 47 H 4.008188 4.727352 5.639127 5.959720 5.405588 48 H 2.666690 3.192149 3.927893 4.235056 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490871 0.000000 33 H 3.119208 4.162229 0.000000 34 H 4.435808 5.012589 4.964644 0.000000 35 H 2.833298 7.123866 4.786846 3.481433 0.000000 36 H 7.858161 8.734126 8.552681 5.226872 5.206686 37 H 9.148984 8.367998 9.279061 5.639158 6.817561 38 H 11.046156 9.117420 10.907654 7.028896 8.943165 39 H 9.447329 7.395246 9.501424 5.023910 8.084837 40 H 7.130737 6.469582 7.582228 2.759445 5.630024 41 H 3.369485 5.291276 4.230507 3.170954 4.522796 42 H 3.390732 8.010155 4.857128 6.933381 6.064862 43 H 2.136296 8.022647 4.128638 6.557716 4.576867 44 H 2.807658 5.154799 2.684991 3.642347 2.563061 45 H 4.106986 4.595864 3.790695 2.555959 3.020455 46 H 4.248094 7.417258 6.255325 2.653778 3.062839 47 H 4.428316 8.595659 6.840205 3.884643 2.513979 48 H 3.064998 7.890099 5.743600 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305412 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809946 10.094673 7.337678 5.436634 42 H 11.095403 12.250702 13.926901 11.579326 9.493993 43 H 9.730046 11.174316 13.144516 11.550554 9.240085 44 H 6.035833 7.110419 9.065782 8.310219 6.115982 45 H 4.829715 5.526744 7.346563 6.682415 4.607618 46 H 5.809673 6.878666 8.454957 6.376969 4.040927 47 H 5.372869 6.965418 8.864071 7.541863 5.154631 48 H 6.703383 8.112799 9.924997 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987246 4.531878 0.000000 45 H 4.567291 7.200092 6.086205 1.772392 0.000000 46 H 3.494976 6.393852 6.057147 4.767440 4.407281 47 H 4.896814 6.873346 5.984930 4.911372 4.822661 48 H 3.556670 5.131633 4.543201 4.416434 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497893470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000025 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 0.000000026 0.000000064 2 9 0.000000191 0.000000691 0.000000394 3 9 0.000000063 0.000000834 0.000000180 4 8 0.000000024 0.000000083 -0.000000292 5 7 0.000000071 -0.000000019 0.000000441 6 7 0.000000347 -0.000000269 0.000000665 7 7 0.000000114 -0.000000023 0.000000819 8 7 -0.000000069 -0.000000062 -0.000000298 9 7 -0.000000471 -0.000001443 -0.000000780 10 6 0.000000352 -0.000000374 0.000000392 11 6 0.000000479 0.000000193 0.000000689 12 6 0.000000340 0.000000061 0.000000261 13 6 0.000000198 0.000000362 0.000000238 14 6 0.000000083 0.000000140 -0.000000046 15 6 -0.000000179 0.000000541 -0.000000212 16 6 -0.000000139 0.000000057 -0.000000194 17 6 -0.000000153 -0.000000156 -0.000000403 18 6 -0.000000243 -0.000000409 0.000000057 19 6 -0.000000398 -0.000001262 -0.000000704 20 6 -0.000000192 -0.000000508 -0.000000427 21 6 -0.000000225 -0.000000782 -0.000000486 22 6 -0.000000165 -0.000001042 -0.000000562 23 6 -0.000000354 -0.000001021 -0.000000488 24 6 -0.000000425 -0.000000767 -0.000000558 25 6 -0.000000218 -0.000000593 -0.000000392 26 6 0.000000189 0.000000516 0.000000179 27 6 0.000000211 0.000000479 0.000000078 28 6 0.000000064 0.000000806 0.000000127 29 6 0.000000297 0.000000968 0.000000383 30 6 0.000000275 0.000000906 0.000000441 31 6 0.000000025 0.000000798 0.000000132 32 1 0.000000277 -0.000000445 0.000000624 33 1 0.000000388 0.000000311 0.000000762 34 1 -0.000000122 -0.000000092 0.000000165 35 1 0.000000076 0.000000558 0.000000046 36 1 -0.000000127 -0.000000378 -0.000000277 37 1 -0.000000191 -0.000000755 -0.000000300 38 1 -0.000000288 -0.000001180 -0.000000489 39 1 -0.000000341 -0.000000831 -0.000000601 40 1 -0.000000230 -0.000000428 -0.000000468 41 1 0.000000003 0.000000417 0.000000083 42 1 0.000000259 0.000001125 0.000000440 43 1 0.000000292 0.000001075 0.000000522 44 1 0.000000214 0.000000225 0.000000412 45 1 0.000000072 -0.000000009 0.000000368 46 1 -0.000000126 0.000000427 -0.000000356 47 1 -0.000000154 0.000000543 -0.000000391 48 1 -0.000000070 0.000000706 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000471 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 0.000000055 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 94 DE= -4.00D-11 DEPred=-1.28D-11 R= 3.12D+00 Trust test= 3.12D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00262 0.00305 0.00394 0.00496 Eigenvalues --- 0.00812 0.00944 0.01315 0.01472 0.01639 Eigenvalues --- 0.01795 0.01917 0.02045 0.02067 0.02079 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02196 0.02202 0.02214 0.02229 0.02234 Eigenvalues --- 0.02255 0.02265 0.02278 0.02295 0.02423 Eigenvalues --- 0.02473 0.02492 0.03105 0.04610 0.04719 Eigenvalues --- 0.04897 0.05165 0.05501 0.05558 0.05586 Eigenvalues --- 0.05840 0.06057 0.06208 0.06639 0.07326 Eigenvalues --- 0.07423 0.08448 0.08674 0.09844 0.12563 Eigenvalues --- 0.15087 0.15449 0.15764 0.15938 0.15960 Eigenvalues --- 0.15993 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16026 0.16107 0.16213 0.16940 0.18664 Eigenvalues --- 0.19232 0.19366 0.20776 0.21800 0.22041 Eigenvalues --- 0.22294 0.22674 0.22989 0.23380 0.23709 Eigenvalues --- 0.23971 0.24485 0.24672 0.24825 0.24989 Eigenvalues --- 0.25052 0.25191 0.25801 0.26195 0.26969 Eigenvalues --- 0.27177 0.28725 0.29383 0.29903 0.31089 Eigenvalues --- 0.32524 0.33553 0.34443 0.34487 0.34530 Eigenvalues --- 0.34657 0.34696 0.34817 0.34897 0.35346 Eigenvalues --- 0.35414 0.35449 0.35461 0.35500 0.35524 Eigenvalues --- 0.35714 0.35968 0.36083 0.36470 0.36763 Eigenvalues --- 0.39312 0.40650 0.41050 0.42025 0.42330 Eigenvalues --- 0.43247 0.44312 0.45336 0.45632 0.46477 Eigenvalues --- 0.46764 0.46893 0.47136 0.47411 0.47560 Eigenvalues --- 0.47931 0.48314 0.49185 0.51305 0.52135 Eigenvalues --- 0.52659 0.53907 0.54252 0.56419 0.59279 Eigenvalues --- 0.64024 0.67884 1.26185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.11922506D-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= 2.16064263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 -0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00001 -0.00001 1.26630 D6 -0.83812 0.00000 0.00000 -0.00001 -0.00001 -0.83813 D7 -2.93647 0.00000 0.00000 -0.00001 -0.00001 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56634 0.00000 0.00000 0.00003 0.00003 -1.56632 D15 2.57042 0.00000 0.00000 0.00003 0.00003 2.57045 D16 0.53111 0.00000 0.00000 0.00003 0.00003 0.53115 D17 1.54004 0.00000 0.00000 0.00003 0.00003 1.54007 D18 -0.60639 0.00000 0.00000 0.00003 0.00003 -0.60636 D19 -2.64569 0.00000 0.00000 0.00003 0.00003 -2.64566 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D30 0.91813 0.00000 0.00000 0.00001 0.00001 0.91815 D31 3.03378 0.00000 0.00000 0.00001 0.00001 3.03379 D32 -1.13546 0.00000 0.00000 0.00001 0.00001 -1.13545 D33 3.04830 0.00000 0.00000 0.00001 0.00001 3.04831 D34 -1.11924 0.00000 0.00000 0.00001 0.00001 -1.11923 D35 0.99471 0.00000 0.00000 0.00001 0.00001 0.99472 D36 -1.14767 0.00000 0.00000 0.00001 0.00001 -1.14767 D37 0.96798 -0.00000 0.00000 0.00001 0.00001 0.96798 D38 3.08192 -0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05377 -0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 0.00000 0.00000 1.01136 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00674 0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05315 0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 -0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98859 -0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00000 -0.00000 2.36132 D64 -0.80828 -0.00000 0.00000 0.00000 0.00000 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00000 -0.00000 -1.77117 D66 1.34241 0.00000 0.00000 0.00000 0.00000 1.34241 D67 0.30103 -0.00000 0.00000 -0.00000 -0.00000 0.30103 D68 -2.86858 0.00000 0.00000 0.00000 0.00000 -2.86858 D69 -0.01285 0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02291 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86905 -0.00000 0.00000 -0.00003 -0.00003 2.86902 D74 -0.27413 -0.00000 0.00000 -0.00003 -0.00003 -0.27416 D75 -0.28886 -0.00000 0.00000 -0.00003 -0.00003 -0.28889 D76 2.85114 -0.00000 0.00000 -0.00003 -0.00003 2.85112 D77 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11181 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 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-0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.572842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977463 6.695196 2 9 0 -2.003127 10.812769 2.790486 3 9 0 2.382341 9.359622 -0.049468 4 8 0 1.084528 8.430850 4.470817 5 7 0 1.112611 11.208235 5.094552 6 7 0 2.114129 10.936096 5.958472 7 7 0 2.699021 12.629235 4.575611 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764020 4.202898 11.977355 10 6 0 3.038409 11.812936 5.606688 11 6 0 1.479343 12.215176 4.279709 12 6 0 -0.110888 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115300 3.453920 16 6 0 -1.472843 7.893717 5.807505 17 6 0 -2.182967 7.278226 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980633 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109507 6.367916 10.064138 22 6 0 0.820639 5.792472 10.914130 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266449 5.349240 9.015128 25 6 0 1.326675 5.924063 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294981 9.718864 0.653795 29 6 0 0.327568 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989778 11.868480 6.118701 33 1 0 0.834717 12.611534 3.507644 34 1 0 0.911039 7.992840 5.326939 35 1 0 -2.211544 8.973723 4.140460 36 1 0 -2.733153 7.070300 8.958603 37 1 0 -1.019372 6.782838 10.485360 38 1 0 0.631902 5.746200 11.981251 39 1 0 3.191832 4.951979 8.611898 40 1 0 1.515533 5.972933 7.107175 41 1 0 1.958839 8.682247 2.414588 42 1 0 0.449154 10.815772 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939876 11.090000 4.828560 45 1 0 -0.258179 10.114520 6.141991 46 1 0 -0.481608 6.497543 3.633674 47 1 0 -2.257021 6.511266 3.636143 48 1 0 -1.367279 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846700 0.000000 6 N 5.923762 5.196455 6.217118 3.090219 1.350354 7 N 7.629520 5.347562 5.672920 4.499334 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206472 5.860752 6.200103 4.067721 2.082461 11 C 6.598671 4.038827 5.264159 3.809661 1.346250 12 C 4.088239 3.016997 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599017 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341176 9.529458 4.983078 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757584 6.050833 21 C 4.700281 8.732040 10.837188 6.080021 7.044079 22 C 6.074745 9.958445 11.634602 6.967565 7.955076 23 C 6.765588 10.226710 11.217389 6.773259 8.003441 24 C 6.297202 9.318026 9.912795 5.616407 7.143535 25 C 4.981807 7.997857 8.974271 4.478142 6.119582 26 C 5.266008 2.375624 3.626511 2.358306 3.022817 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687409 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989829 6.935881 6.850148 4.793046 3.124563 33 H 6.787548 3.435583 5.061928 4.297467 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251529 10.609176 6.046983 6.844216 37 H 4.424574 8.741808 11.366358 6.581571 7.293169 38 H 6.771749 10.820520 12.683022 7.988669 8.802928 39 H 7.122529 9.758345 9.752018 5.804466 7.472324 40 H 4.925497 7.378265 7.964833 3.630084 5.623290 41 H 6.562145 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155984 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842523 6.773211 2.725881 2.042648 46 H 4.210572 4.652651 5.473503 2.625123 5.183274 47 H 3.465310 4.391187 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180689 11.266020 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951110 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301276 4.418386 2.972955 10.017338 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742091 6.940698 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979297 17 C 6.019017 8.034518 2.306626 7.760895 7.335304 18 C 5.233573 7.363963 1.378587 6.863107 6.539279 19 C 8.245631 10.389575 6.487468 1.163013 9.101165 20 C 5.623016 7.863535 2.462835 5.393642 6.844618 21 C 6.532176 8.787257 3.732536 4.832383 7.708857 22 C 7.258687 9.510335 4.877771 3.510083 8.326670 23 C 7.189272 9.399164 5.090238 2.592328 8.164241 24 C 6.370189 8.537843 4.251959 3.511639 7.347976 25 C 5.536034 7.732316 2.870939 4.834363 6.648177 26 C 4.037241 4.386132 4.430074 11.353617 4.670792 27 C 4.414869 4.498187 5.186820 11.521175 4.799490 28 C 5.503840 5.081558 6.536378 12.835305 5.652948 29 C 6.196268 5.542018 7.211426 13.926231 6.328003 30 C 5.934061 5.447002 6.692510 13.798058 6.230408 31 C 4.923361 4.889159 5.367315 12.578114 5.451619 32 H 2.100731 2.150797 6.350333 9.650696 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241761 5.025688 1.920200 8.168917 4.381449 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887765 8.923054 3.350449 7.716743 8.187725 37 H 6.896456 9.106698 4.073176 5.635866 8.097463 38 H 8.087390 10.319528 5.836199 3.491699 9.123136 39 H 6.634137 8.687620 4.891995 3.494971 7.491832 40 H 5.129408 7.219129 2.524415 5.648661 6.219023 41 H 4.202745 4.560330 4.929565 10.713065 4.599586 42 H 7.145086 6.270093 8.284602 14.927880 7.155420 43 H 6.730290 6.118310 7.453594 14.711010 6.999407 44 H 3.259959 3.959142 4.090242 10.984720 4.117629 45 H 2.517243 4.185974 2.765743 9.229130 3.746820 46 H 5.642987 6.971464 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469876 10.543117 7.748052 48 H 6.090160 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798823 2.544808 1.566264 0.000000 15 C 5.897261 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789180 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377022 6.411800 6.530855 6.146936 6.769666 22 C 9.257459 7.492590 7.598024 7.345311 7.885373 23 C 9.261821 7.685191 7.633259 7.544547 7.934296 24 C 8.377637 6.841160 6.601974 6.599745 6.872355 25 C 7.400294 5.642015 5.346233 5.237603 5.562116 26 C 3.316571 2.517995 1.524988 2.537874 2.998598 27 C 3.738432 3.586334 2.534190 3.623005 3.665292 28 C 4.405997 4.728158 3.809514 4.770664 4.657435 29 C 4.714838 5.088307 4.354032 5.125969 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636972 31 C 3.686112 3.113828 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591905 4.875294 5.920110 34 H 4.387229 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747290 5.878157 4.951790 5.672474 37 H 8.617655 6.563635 6.822144 6.313199 7.047747 38 H 10.093539 8.353468 8.559676 8.276407 8.864261 39 H 8.628702 7.298818 6.943597 7.075687 7.214166 40 H 6.852844 5.155142 4.629948 4.613455 4.790140 41 H 4.023702 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136479 5.437900 6.176760 6.059786 43 H 5.028738 5.080241 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730559 4.176700 46 H 6.078982 4.224997 2.786265 2.169696 1.092385 47 H 6.849027 4.712088 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238631 6.555017 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931675 7.047689 8.894262 7.142152 33 H 5.733410 7.629101 7.224372 11.296855 8.087427 34 H 2.433858 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332768 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829288 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877077 44 H 3.385057 5.144557 5.013263 9.890833 6.134796 45 H 2.553283 3.924042 3.538624 8.137538 4.485987 46 H 2.767200 4.798654 4.189573 8.574603 5.085540 47 H 2.690895 4.482732 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081593 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147030 7.061730 28 C 10.087418 10.996182 10.727835 9.484158 8.423187 29 C 10.850224 11.858669 11.716589 10.527376 9.385021 30 C 10.333478 11.441866 11.462632 10.367939 9.136656 31 C 8.979483 10.111659 10.193813 9.151518 7.888634 32 H 7.913711 8.364057 8.099026 7.338913 6.830162 33 H 9.102853 10.067564 10.128240 9.226221 8.169217 34 H 5.111062 6.005539 5.852684 4.735874 3.543513 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674144 7.400722 6.416717 42 H 11.927474 12.924902 12.753910 11.544074 10.423586 43 H 11.064536 12.225127 12.328826 11.279851 10.015885 44 H 7.099216 8.258170 8.572054 7.795139 6.558501 45 H 5.426083 6.528189 6.829014 6.110365 4.919290 46 H 6.442525 7.429537 7.308337 6.150648 4.920402 47 H 6.778752 7.934591 8.089217 7.123592 5.811785 48 H 7.832752 8.935564 8.935738 7.822560 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641960 5.633938 6.461267 7.226120 7.233138 33 H 3.159592 3.675753 4.089478 4.089987 3.621221 34 H 3.196342 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042672 5.000778 5.057816 4.104748 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342166 9.147956 10.518372 11.167553 10.526369 38 H 10.059762 10.636393 12.022187 12.855321 12.392421 39 H 8.152426 8.185676 9.468508 10.604092 10.586483 40 H 5.899052 6.126394 7.465036 8.475727 8.319297 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654139 4.734222 5.439202 5.222372 47 H 4.008190 4.727356 5.639131 5.959724 5.405590 48 H 2.666692 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490848 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012594 4.964674 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734149 8.552656 5.226872 5.206688 37 H 9.148961 8.367978 9.279002 5.639140 6.817552 38 H 11.046138 9.117408 10.907610 7.028882 8.943159 39 H 9.447343 7.395318 9.501483 5.023924 8.084842 40 H 7.130756 6.469656 7.582292 2.759471 5.630031 41 H 3.369485 5.291242 4.230569 3.170955 4.522796 42 H 3.390732 8.010109 4.857171 6.933383 6.064861 43 H 2.136295 8.022616 4.128646 6.557717 4.576864 44 H 2.807662 5.154801 2.684970 3.642343 2.563054 45 H 4.106989 4.595874 3.790684 2.555955 3.020460 46 H 4.248094 7.417251 6.255356 2.653776 3.062839 47 H 4.428317 8.595657 6.840221 3.884643 2.513980 48 H 3.065000 7.890086 5.743628 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809930 10.094661 7.337699 5.436661 42 H 11.095403 12.250683 13.926885 11.579344 9.494014 43 H 9.730043 11.174293 13.144497 11.550569 9.240103 44 H 6.035817 7.110370 9.065741 8.310232 6.116003 45 H 4.829707 5.526697 7.346524 6.682428 4.607644 46 H 5.809679 6.878677 8.454967 6.376963 4.040916 47 H 5.372875 6.965436 8.864086 7.541851 5.154612 48 H 6.703387 8.112804 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531882 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494980 6.393855 6.057147 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543203 4.416431 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496408777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000028 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2605 2532. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000011 0.000000075 -0.000000132 2 9 0.000000237 0.000000690 0.000000391 3 9 0.000000136 0.000000788 0.000000156 4 8 0.000000026 0.000000109 0.000000054 5 7 0.000000263 -0.000000067 0.000000585 6 7 0.000000153 -0.000000202 0.000000409 7 7 0.000000574 -0.000000108 0.000000807 8 7 -0.000000066 -0.000000126 -0.000000221 9 7 -0.000000423 -0.000001479 -0.000000735 10 6 0.000000237 -0.000000169 0.000000579 11 6 0.000000307 0.000000099 0.000000610 12 6 0.000000122 0.000000142 0.000000347 13 6 0.000000007 0.000000209 0.000000060 14 6 -0.000000035 0.000000371 -0.000000061 15 6 -0.000000105 0.000000516 -0.000000275 16 6 -0.000000102 0.000000112 -0.000000095 17 6 -0.000000158 -0.000000252 -0.000000199 18 6 -0.000000148 -0.000000269 -0.000000359 19 6 -0.000000357 -0.000001274 -0.000000644 20 6 -0.000000205 -0.000000567 -0.000000380 21 6 -0.000000241 -0.000000795 -0.000000323 22 6 -0.000000383 -0.000000984 -0.000000442 23 6 -0.000000286 -0.000001053 -0.000000584 24 6 -0.000000240 -0.000000822 -0.000000569 25 6 -0.000000264 -0.000000532 -0.000000503 26 6 0.000000094 0.000000518 0.000000187 27 6 0.000000045 0.000000573 0.000000177 28 6 0.000000149 0.000000776 0.000000229 29 6 0.000000198 0.000000957 0.000000358 30 6 0.000000227 0.000000940 0.000000421 31 6 0.000000256 0.000000668 0.000000374 32 1 0.000000266 -0.000000450 0.000000616 33 1 0.000000345 0.000000321 0.000000696 34 1 -0.000000035 -0.000000004 -0.000000140 35 1 0.000000054 0.000000435 0.000000077 36 1 -0.000000177 -0.000000335 -0.000000297 37 1 -0.000000181 -0.000000804 -0.000000323 38 1 -0.000000300 -0.000001198 -0.000000493 39 1 -0.000000333 -0.000000810 -0.000000630 40 1 -0.000000228 -0.000000398 -0.000000434 41 1 0.000000044 0.000000389 0.000000035 42 1 0.000000246 0.000001148 0.000000397 43 1 0.000000301 0.000001085 0.000000502 44 1 0.000000238 0.000000230 0.000000485 45 1 0.000000167 -0.000000095 0.000000240 46 1 -0.000000176 0.000000390 -0.000000369 47 1 -0.000000161 0.000000562 -0.000000378 48 1 -0.000000079 0.000000691 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001479 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000030 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 95 DE= 6.82D-12 DEPred=-1.57D-11 R=-4.34D-01 Trust test=-4.34D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00249 0.00315 0.00395 0.00535 Eigenvalues --- 0.00805 0.00944 0.01312 0.01477 0.01639 Eigenvalues --- 0.01795 0.01917 0.02045 0.02067 0.02081 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02265 0.02279 0.02292 0.02424 Eigenvalues --- 0.02473 0.02493 0.03109 0.04615 0.04718 Eigenvalues --- 0.04910 0.05166 0.05501 0.05551 0.05587 Eigenvalues --- 0.05913 0.06040 0.06203 0.06641 0.07298 Eigenvalues --- 0.07378 0.08455 0.08659 0.09848 0.12584 Eigenvalues --- 0.15105 0.15477 0.15710 0.15939 0.15963 Eigenvalues --- 0.15993 0.16002 0.16004 0.16010 0.16015 Eigenvalues --- 0.16028 0.16107 0.16223 0.16954 0.18608 Eigenvalues --- 0.19258 0.19359 0.20786 0.21820 0.22037 Eigenvalues --- 0.22243 0.22663 0.22991 0.23381 0.23713 Eigenvalues --- 0.23977 0.24478 0.24676 0.24827 0.24992 Eigenvalues --- 0.25049 0.25192 0.25804 0.26192 0.26992 Eigenvalues --- 0.27178 0.28723 0.29381 0.29920 0.31117 Eigenvalues --- 0.32496 0.33526 0.34447 0.34488 0.34531 Eigenvalues --- 0.34660 0.34697 0.34827 0.34918 0.35348 Eigenvalues --- 0.35414 0.35448 0.35461 0.35500 0.35525 Eigenvalues --- 0.35715 0.35969 0.36090 0.36486 0.36677 Eigenvalues --- 0.39329 0.40604 0.41081 0.42051 0.42331 Eigenvalues --- 0.43242 0.44251 0.45345 0.45626 0.46484 Eigenvalues --- 0.46760 0.46887 0.47066 0.47441 0.47570 Eigenvalues --- 0.47931 0.48321 0.49289 0.51284 0.52158 Eigenvalues --- 0.52571 0.53855 0.54277 0.56399 0.59320 Eigenvalues --- 0.64151 0.67852 1.26194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.72975329D-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= 2.17243620D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26631 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 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0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.005045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695199 2 9 0 -2.003129 10.812773 2.790484 3 9 0 2.382334 9.359612 -0.049472 4 8 0 1.084526 8.430859 4.470819 5 7 0 1.112613 11.208236 5.094551 6 7 0 2.114115 10.936107 5.958494 7 7 0 2.699044 12.629212 4.575606 8 7 0 -0.487528 7.380563 6.491538 9 7 0 3.764025 4.202898 11.977352 10 6 0 3.038408 11.812932 5.606707 11 6 0 1.479367 12.215156 4.279693 12 6 0 -0.110890 10.438692 5.110345 13 6 0 -0.054233 9.196522 4.177880 14 6 0 -1.351268 8.341297 4.376554 15 6 0 -1.364431 7.115305 3.453924 16 6 0 -1.472843 7.893723 5.807508 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980637 4.685575 11.266067 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109517 6.367891 10.064135 22 6 0 0.820630 5.792447 10.914126 23 6 0 2.016765 5.277909 10.392550 24 6 0 2.266463 5.349266 9.015130 25 6 0 1.326688 5.924090 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183168 9.291829 1.968384 28 6 0 1.294975 9.718858 0.653792 29 6 0 0.327562 10.500702 0.041343 30 6 0 -0.791200 10.863458 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989768 11.868479 6.118734 33 1 0 0.834758 12.611502 3.507608 34 1 0 0.911036 7.992847 5.326940 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019392 6.782792 10.485357 38 1 0 0.631884 5.746155 11.981244 39 1 0 3.191855 4.952025 8.611901 40 1 0 1.515554 5.972979 7.107180 41 1 0 1.958833 8.682244 2.414586 42 1 0 0.449147 10.815763 -0.988881 43 1 0 -1.580379 11.473009 0.358542 44 1 0 -0.939875 11.090011 4.828553 45 1 0 -0.258185 10.114530 6.141988 46 1 0 -0.481613 6.497546 3.633677 47 1 0 -2.257025 6.511272 3.636149 48 1 0 -1.367284 7.422574 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895249 5.611646 2.846692 0.000000 6 N 5.923752 5.196460 6.217148 3.090227 1.350354 7 N 7.629522 5.347574 5.672913 4.499313 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350107 12.702325 13.158467 9.022383 10.172398 10 C 7.206464 5.860761 6.200127 4.067716 2.082461 11 C 6.598679 4.038837 5.264138 3.809637 1.346250 12 C 4.088242 3.016995 5.831319 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716195 3.810428 5.599013 2.960093 5.057618 16 C 1.738015 4.231370 7.163479 2.935199 4.263671 17 C 1.715054 6.341180 9.529456 4.983077 5.920579 18 C 2.543572 6.356377 8.781546 4.079587 5.339299 19 C 8.190033 11.585162 12.257487 7.987351 9.171817 20 C 3.983391 7.641379 9.480794 4.757584 6.050833 21 C 4.700281 8.732053 10.837193 6.080030 7.044097 22 C 6.074745 9.958456 11.634606 6.967572 7.955091 23 C 6.765589 10.226714 11.217386 6.773260 8.003441 24 C 6.297204 9.318022 9.912784 5.616400 7.143517 25 C 4.981809 7.997853 8.974260 4.478133 6.119562 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667494 28 C 7.594473 4.079165 1.343870 4.033972 4.687414 29 C 7.840894 3.617635 2.352110 4.947475 5.162541 30 C 6.927193 2.343956 3.609552 4.798194 4.724127 31 C 5.606862 1.355061 4.068234 3.686640 3.691419 32 H 7.989817 6.935891 6.850185 4.793046 3.124563 33 H 6.787565 3.435592 5.061877 4.297434 2.136527 34 H 4.110212 4.783090 5.739212 0.977187 3.230072 35 H 2.843673 2.290844 6.229623 3.356775 4.117445 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741828 11.366369 6.581585 7.293202 38 H 6.771749 10.820536 12.683031 7.988680 8.802953 39 H 7.122531 9.758336 9.752001 5.804453 7.472294 40 H 4.925499 7.378252 7.964814 3.630063 5.623252 41 H 6.562142 4.514155 2.590321 2.248488 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132077 43 H 7.368068 2.555185 4.509547 5.767774 5.454548 44 H 4.155994 2.315404 6.150323 3.361140 2.073027 45 H 3.492621 3.842519 6.773212 2.725881 2.042646 46 H 4.210569 4.652652 5.473500 2.625128 5.183273 47 H 3.465306 4.391187 6.574229 3.943026 5.961785 48 H 4.611166 3.470750 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432212 0.000000 9 N 9.180684 11.266001 7.633309 0.000000 10 C 1.321701 1.358178 5.732455 9.951093 0.000000 11 C 2.203915 1.321597 5.668706 11.343275 2.086470 12 C 2.432576 3.602784 3.376641 10.052655 3.471741 13 C 3.301284 4.418380 2.972956 10.017342 4.295529 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742098 6.940690 3.172762 10.364940 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.019006 8.034518 2.306626 7.760896 7.335293 18 C 5.233564 7.363957 1.378587 6.863107 6.539267 19 C 8.245626 10.389558 6.487469 1.163013 9.101149 20 C 5.623008 7.863525 2.462836 5.393643 6.844605 21 C 6.532184 8.787269 3.732539 4.832383 7.708863 22 C 7.258694 9.510343 4.877773 3.510084 8.326673 23 C 7.189266 9.399148 5.090238 2.592328 8.164225 24 C 6.370167 8.537804 4.251958 3.511639 7.347940 25 C 5.536009 7.732278 2.870936 4.834363 6.648141 26 C 4.037258 4.386130 4.430074 11.353619 4.670805 27 C 4.414894 4.498179 5.186818 11.521175 4.799507 28 C 5.503867 5.081555 6.536376 12.835304 5.652970 29 C 6.196291 5.542024 7.211426 13.926231 6.328026 30 C 5.934079 5.447012 6.692510 13.798060 6.230428 31 C 4.923375 4.889166 5.367316 12.578117 5.451633 32 H 2.100731 2.150797 6.350319 9.650673 1.081825 33 H 3.232730 2.148604 6.165631 12.289092 3.146427 34 H 3.241765 5.025669 1.920199 8.168919 4.381441 35 H 5.086012 6.137249 3.322344 10.949205 6.145972 36 H 6.887751 8.923055 3.350449 7.716745 8.187714 37 H 6.896476 9.106731 4.073181 5.635865 8.097486 38 H 8.087407 10.319550 5.836202 3.491699 9.123150 39 H 6.634104 8.687562 4.891993 3.494972 7.491781 40 H 5.129367 7.219069 2.524410 5.648661 6.218968 41 H 4.202772 4.560316 4.929563 10.713064 4.599601 42 H 7.145111 6.270100 8.284602 14.927879 7.155445 43 H 6.730305 6.118325 7.453595 14.711013 6.999426 44 H 3.259955 3.959148 4.090250 10.984731 4.117629 45 H 2.517234 4.185974 2.765748 9.229141 3.746814 46 H 5.642996 6.971452 2.991174 9.638867 6.673584 47 H 6.639226 7.929338 3.469875 10.543116 7.748052 48 H 6.090170 6.953725 4.180072 11.327870 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387395 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897251 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789186 4.818858 3.915598 4.673361 18 C 6.673988 4.387663 4.272270 3.671221 4.347378 19 C 10.380646 8.974899 8.933167 8.921608 9.263518 20 C 7.389527 5.369213 5.285664 4.934194 5.478726 21 C 8.377042 6.411822 6.530866 6.146939 6.769662 22 C 9.257474 7.492610 7.598034 7.345314 7.885370 23 C 9.261814 7.685199 7.633262 7.544548 7.934295 24 C 8.377608 6.841156 6.601969 6.599744 6.872357 25 C 7.400265 5.642008 5.346226 5.237601 5.562118 26 C 3.316560 2.517995 1.524987 2.537873 2.998596 27 C 3.738412 3.586335 2.534190 3.623004 3.665290 28 C 4.405980 4.728158 3.809514 4.770663 4.657432 29 C 4.714830 5.088307 4.354032 5.125969 5.096025 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591888 4.875287 5.920093 34 H 4.387210 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738531 2.169111 1.093521 2.154688 36 H 8.130624 5.747296 5.878158 4.951789 5.672470 37 H 8.617693 6.563668 6.822162 6.313205 7.047742 38 H 10.093567 8.353495 8.559690 8.276411 8.864256 39 H 8.628656 7.298804 6.943586 7.075684 7.214170 40 H 6.852793 5.155121 4.629931 4.613450 4.790146 41 H 4.023677 3.825700 2.725092 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176760 6.059783 43 H 5.028743 5.080240 4.700942 5.099463 5.349543 44 H 2.723955 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091359 2.177626 2.730557 4.176700 46 H 6.078967 4.224999 2.786267 2.169697 1.092385 47 H 6.849020 4.712089 3.515158 2.172001 1.093063 48 H 5.880950 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766873 27 C 4.873189 7.238630 6.555015 10.530687 7.372203 28 C 6.128028 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771502 32 H 6.762816 7.931658 7.047672 8.894239 7.142133 33 H 5.733411 7.629116 7.224377 11.296849 8.087428 34 H 2.433856 4.184537 3.169449 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742229 2.729809 4.583455 2.163039 38 H 6.867092 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034317 2.687010 4.593497 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385065 5.144570 5.013275 9.890844 6.134808 45 H 2.553283 3.924047 3.538632 8.137549 4.485997 46 H 2.767199 4.798650 4.189570 8.574601 5.085538 47 H 2.690895 4.482727 4.394984 9.433023 5.580774 48 H 3.436289 5.707283 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081602 9.037362 7.929036 6.717920 27 C 8.704116 9.612669 9.368725 8.147021 7.061721 28 C 10.087425 10.996188 10.727833 9.484149 8.423177 29 C 10.850232 11.858676 11.716589 10.527368 9.385012 30 C 10.333488 11.441875 11.462634 10.367933 9.136649 31 C 8.979494 10.111669 10.193815 9.151513 7.888628 32 H 7.913710 8.364053 8.099004 7.338871 6.830121 33 H 9.102878 10.067583 10.128235 9.226193 8.169190 34 H 5.111070 6.005546 5.852686 4.735868 3.543505 35 H 6.804323 8.074476 8.403945 7.546633 6.171402 36 H 2.932412 4.252805 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255295 9.049232 8.674143 7.400713 6.416707 42 H 11.927482 12.924909 12.753910 11.544066 10.423578 43 H 11.064547 12.225137 12.328829 11.279846 10.015879 44 H 7.099242 8.258194 8.572066 7.795138 6.558498 45 H 5.426108 6.528212 6.829025 6.110363 4.919285 46 H 6.442519 7.429531 7.308335 6.150650 4.920405 47 H 6.778743 7.934584 8.089216 7.123597 5.811792 48 H 7.832749 8.935561 8.935737 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641977 5.633963 6.461299 7.226151 7.233162 33 H 3.159564 3.675708 4.089432 4.089953 3.621203 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764715 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342182 9.147970 10.518386 11.167568 10.526387 38 H 10.059774 10.636404 12.022198 12.855333 12.392435 39 H 8.152413 8.185660 9.468492 10.604077 10.586470 40 H 5.899035 6.126375 7.465018 8.475710 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929832 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654137 4.734219 5.439200 5.222372 47 H 4.008189 4.727353 5.639128 5.959721 5.405589 48 H 2.666691 3.192150 3.927894 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119212 4.162229 0.000000 34 H 4.435809 5.012589 4.964651 0.000000 35 H 2.833297 7.123865 4.786844 3.481434 0.000000 36 H 7.858160 8.734130 8.552675 5.226872 5.206687 37 H 9.148979 8.367992 9.279047 5.639154 6.817559 38 H 11.046152 9.117416 10.907643 7.028892 8.943164 39 H 9.447332 7.395261 9.501437 5.023913 8.084838 40 H 7.130742 6.469597 7.582242 2.759451 5.630026 41 H 3.369485 5.291267 4.230522 3.170954 4.522796 42 H 3.390732 8.010144 4.857138 6.933382 6.064862 43 H 2.136296 8.022640 4.128640 6.557717 4.576866 44 H 2.807659 5.154800 2.684986 3.642346 2.563059 45 H 4.106987 4.595866 3.790692 2.555958 3.020456 46 H 4.248094 7.417256 6.255333 2.653778 3.062839 47 H 4.428316 8.595658 6.840209 3.884643 2.513979 48 H 3.064998 7.890096 5.743607 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305412 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809942 10.094670 7.337682 5.436640 42 H 11.095403 12.250698 13.926897 11.579330 9.493997 43 H 9.730045 11.174311 13.144511 11.550557 9.240089 44 H 6.035829 7.110407 9.065772 8.310222 6.115987 45 H 4.829712 5.526733 7.346554 6.682418 4.607624 46 H 5.809675 6.878669 8.454959 6.376967 4.040924 47 H 5.372871 6.965423 8.864075 7.541860 5.154626 48 H 6.703385 8.112800 9.924998 8.087716 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987247 4.531879 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896815 6.873348 5.984930 4.911371 4.822661 48 H 3.556671 5.131635 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497836973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000021 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3148 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1634 132. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000060 -0.000000035 2 9 0.000000229 0.000000680 0.000000377 3 9 0.000000093 0.000000819 0.000000162 4 8 -0.000000011 0.000000099 -0.000000180 5 7 0.000000245 0.000000072 0.000000458 6 7 0.000000250 -0.000000278 0.000000557 7 7 0.000000137 0.000000044 0.000000689 8 7 -0.000000144 -0.000000067 -0.000000249 9 7 -0.000000461 -0.000001449 -0.000000771 10 6 0.000000310 -0.000000440 0.000000557 11 6 0.000000358 0.000000110 0.000000680 12 6 0.000000298 0.000000084 0.000000294 13 6 0.000000155 0.000000331 0.000000183 14 6 0.000000045 0.000000214 -0.000000028 15 6 -0.000000156 0.000000531 -0.000000233 16 6 -0.000000082 0.000000052 -0.000000146 17 6 -0.000000113 -0.000000191 -0.000000348 18 6 -0.000000142 -0.000000382 -0.000000091 19 6 -0.000000364 -0.000001283 -0.000000666 20 6 -0.000000207 -0.000000516 -0.000000437 21 6 -0.000000215 -0.000000784 -0.000000452 22 6 -0.000000203 -0.000001029 -0.000000535 23 6 -0.000000362 -0.000001012 -0.000000537 24 6 -0.000000406 -0.000000773 -0.000000570 25 6 -0.000000227 -0.000000592 -0.000000405 26 6 0.000000177 0.000000512 0.000000174 27 6 0.000000145 0.000000504 0.000000135 28 6 0.000000117 0.000000771 0.000000178 29 6 0.000000265 0.000000982 0.000000343 30 6 0.000000225 0.000000927 0.000000461 31 6 0.000000080 0.000000756 0.000000229 32 1 0.000000330 -0.000000431 0.000000644 33 1 0.000000420 0.000000301 0.000000784 34 1 -0.000000086 -0.000000066 0.000000065 35 1 0.000000075 0.000000517 0.000000052 36 1 -0.000000158 -0.000000376 -0.000000250 37 1 -0.000000203 -0.000000759 -0.000000303 38 1 -0.000000293 -0.000001183 -0.000000489 39 1 -0.000000341 -0.000000824 -0.000000607 40 1 -0.000000234 -0.000000418 -0.000000450 41 1 0.000000006 0.000000418 0.000000059 42 1 0.000000258 0.000001134 0.000000416 43 1 0.000000295 0.000001078 0.000000514 44 1 0.000000227 0.000000217 0.000000431 45 1 0.000000096 -0.000000020 0.000000317 46 1 -0.000000144 0.000000419 -0.000000362 47 1 -0.000000158 0.000000544 -0.000000390 48 1 -0.000000072 0.000000698 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000037 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 DE= 2.27D-11 DEPred=-9.01D-12 R=-2.52D+00 Trust test=-2.52D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00219 0.00261 0.00306 0.00395 0.00499 Eigenvalues --- 0.00812 0.00944 0.01314 0.01472 0.01639 Eigenvalues --- 0.01795 0.01917 0.02045 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02266 0.02278 0.02294 0.02423 Eigenvalues --- 0.02474 0.02492 0.03107 0.04611 0.04721 Eigenvalues --- 0.04899 0.05163 0.05503 0.05558 0.05586 Eigenvalues --- 0.05845 0.06058 0.06206 0.06640 0.07327 Eigenvalues --- 0.07411 0.08451 0.08675 0.09847 0.12565 Eigenvalues --- 0.15091 0.15455 0.15753 0.15939 0.15963 Eigenvalues --- 0.15993 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16027 0.16106 0.16217 0.16947 0.18664 Eigenvalues --- 0.19227 0.19370 0.20775 0.21804 0.22042 Eigenvalues --- 0.22289 0.22686 0.22992 0.23383 0.23706 Eigenvalues --- 0.23975 0.24474 0.24669 0.24827 0.24990 Eigenvalues --- 0.25054 0.25192 0.25801 0.26199 0.26969 Eigenvalues --- 0.27179 0.28739 0.29384 0.29918 0.31100 Eigenvalues --- 0.32518 0.33544 0.34444 0.34488 0.34531 Eigenvalues --- 0.34669 0.34694 0.34821 0.34906 0.35348 Eigenvalues --- 0.35414 0.35449 0.35462 0.35499 0.35525 Eigenvalues --- 0.35714 0.35967 0.36089 0.36483 0.36765 Eigenvalues --- 0.39322 0.40639 0.41050 0.42029 0.42329 Eigenvalues --- 0.43248 0.44294 0.45341 0.45634 0.46476 Eigenvalues --- 0.46763 0.46890 0.47135 0.47440 0.47564 Eigenvalues --- 0.47930 0.48320 0.49197 0.51302 0.52130 Eigenvalues --- 0.52644 0.53894 0.54232 0.56408 0.59297 Eigenvalues --- 0.64081 0.67880 1.26185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.88470348D-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= 2.18723415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.483297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812770 2.790486 3 9 0 2.382341 9.359621 -0.049469 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208236 5.094551 6 7 0 2.114128 10.936097 5.958473 7 7 0 2.699023 12.629234 4.575610 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038409 11.812935 5.606689 11 6 0 1.479345 12.215174 4.279708 12 6 0 -0.110888 10.438685 5.110348 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115301 3.453921 16 6 0 -1.472843 7.893718 5.807506 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109509 6.367913 10.064138 22 6 0 0.820638 5.792469 10.914129 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266451 5.349243 9.015128 25 6 0 1.326677 5.924066 8.173672 26 6 0 0.066395 9.648061 2.726279 27 6 0 1.183173 9.291831 1.968386 28 6 0 1.294980 9.718864 0.653795 29 6 0 0.327568 10.500708 0.041346 30 6 0 -0.791196 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989777 11.868480 6.118703 33 1 0 0.834721 12.611531 3.507641 34 1 0 0.911038 7.992841 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733152 7.070301 8.958603 37 1 0 -1.019374 6.782832 10.485360 38 1 0 0.631900 5.746195 11.981250 39 1 0 3.191835 4.951984 8.611899 40 1 0 1.515535 5.972938 7.107176 41 1 0 1.958838 8.682246 2.414587 42 1 0 0.449153 10.815771 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939876 11.090001 4.828559 45 1 0 -0.258179 10.114521 6.141991 46 1 0 -0.481609 6.497543 3.633674 47 1 0 -2.257021 6.511267 3.636144 48 1 0 -1.367280 7.422572 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611643 2.846699 0.000000 6 N 5.923761 5.196455 6.217120 3.090219 1.350354 7 N 7.629519 5.347562 5.672919 4.499332 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206471 5.860752 6.200105 4.067720 2.082461 11 C 6.598671 4.038828 5.264157 3.809659 1.346250 12 C 4.088239 3.016997 5.831319 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935199 4.263673 17 C 1.715054 6.341176 9.529458 4.983078 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585159 12.257490 7.987350 9.171818 20 C 3.983391 7.641375 9.480796 4.757584 6.050834 21 C 4.700281 8.732042 10.837189 6.080022 7.044082 22 C 6.074745 9.958446 11.634602 6.967566 7.955078 23 C 6.765588 10.226710 11.217389 6.773260 8.003441 24 C 6.297203 9.318025 9.912794 5.616406 7.143533 25 C 4.981807 7.997857 8.974269 4.478141 6.119580 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687410 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724122 31 C 5.606860 1.355062 4.068234 3.686641 3.691415 32 H 7.989828 6.935881 6.850151 4.793046 3.124563 33 H 6.787549 3.435583 5.061924 4.297464 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424573 8.741811 11.366359 6.581573 7.293173 38 H 6.771749 10.820522 12.683023 7.988670 8.802931 39 H 7.122529 9.758344 9.752016 5.804465 7.472321 40 H 4.925497 7.378263 7.964831 3.630081 5.623286 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155984 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842523 6.773211 2.725881 2.042647 46 H 4.210572 4.652651 5.473503 2.625123 5.183274 47 H 3.465310 4.391187 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432222 0.000000 9 N 9.180689 11.266019 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951109 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376638 10.052648 3.471741 13 C 3.301277 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894602 5.979297 17 C 6.019016 8.034518 2.306626 7.760895 7.335303 18 C 5.233572 7.363963 1.378587 6.863107 6.539278 19 C 8.245631 10.389574 6.487468 1.163013 9.101164 20 C 5.623016 7.863534 2.462835 5.393642 6.844617 21 C 6.532178 8.787259 3.732537 4.832383 7.708859 22 C 7.258688 9.510337 4.877771 3.510083 8.326671 23 C 7.189272 9.399163 5.090238 2.592328 8.164240 24 C 6.370187 8.537840 4.251959 3.511639 7.347973 25 C 5.536031 7.732312 2.870938 4.834363 6.648174 26 C 4.037243 4.386131 4.430074 11.353618 4.670793 27 C 4.414871 4.498186 5.186820 11.521175 4.799492 28 C 5.503842 5.081558 6.536378 12.835305 5.652950 29 C 6.196269 5.542019 7.211426 13.926231 6.328004 30 C 5.934063 5.447003 6.692510 13.798059 6.230410 31 C 4.923362 4.889159 5.367315 12.578115 5.451620 32 H 2.100731 2.150797 6.350332 9.650695 1.081825 33 H 3.232730 2.148603 6.165635 12.289100 3.146427 34 H 3.241762 5.025686 1.920200 8.168917 4.381448 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887764 8.923054 3.350449 7.716743 8.187724 37 H 6.896459 9.106703 4.073176 5.635865 8.097467 38 H 8.087393 10.319531 5.836199 3.491699 9.123139 39 H 6.634133 8.687614 4.891995 3.494971 7.491827 40 H 5.129404 7.219123 2.524414 5.648661 6.219017 41 H 4.202748 4.560329 4.929565 10.713065 4.599587 42 H 7.145088 6.270093 8.284602 14.927880 7.155422 43 H 6.730291 6.118311 7.453594 14.711011 6.999409 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517242 4.185974 2.765744 9.229131 3.746819 46 H 5.642987 6.971463 2.991175 9.638868 6.673583 47 H 6.639223 7.929343 3.469875 10.543117 7.748052 48 H 6.090161 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387404 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789180 4.818857 3.915598 4.673363 18 C 6.673988 4.387657 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377025 6.411803 6.530856 6.146936 6.769666 22 C 9.257461 7.492592 7.598025 7.345311 7.885373 23 C 9.261821 7.685192 7.633259 7.544547 7.934296 24 C 8.377634 6.841160 6.601973 6.599745 6.872355 25 C 7.400291 5.642014 5.346232 5.237603 5.562116 26 C 3.316570 2.517995 1.524988 2.537874 2.998597 27 C 3.738430 3.586334 2.534190 3.623005 3.665292 28 C 4.405996 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096027 30 C 4.381424 4.399277 3.851600 4.424444 4.636972 31 C 3.686112 3.113827 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639456 33 H 1.081077 2.860788 3.591904 4.875293 5.920109 34 H 4.387227 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130616 5.747290 5.878157 4.951790 5.672474 37 H 8.617659 6.563639 6.822146 6.313200 7.047747 38 H 10.093543 8.353471 8.559677 8.276407 8.864261 39 H 8.628698 7.298816 6.943595 7.075686 7.214167 40 H 6.852839 5.155140 4.629946 4.613454 4.790141 41 H 4.023701 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059786 43 H 5.028738 5.080241 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815839 4.227069 45 H 3.301490 1.091359 2.177626 2.730559 4.176700 46 H 6.078980 4.224997 2.786266 2.169696 1.092385 47 H 6.849026 4.712088 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737740 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931673 7.047688 8.894261 7.142151 33 H 5.733410 7.629102 7.224372 11.296855 8.087427 34 H 2.433857 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877078 44 H 3.385058 5.144558 5.013264 9.890834 6.134797 45 H 2.553283 3.924042 3.538625 8.137539 4.485987 46 H 2.767200 4.798654 4.189573 8.574603 5.085540 47 H 2.690895 4.482731 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081594 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061729 28 C 10.087419 10.996183 10.727835 9.484158 8.423185 29 C 10.850225 11.858670 11.716589 10.527375 9.385020 30 C 10.333479 11.441867 11.462633 10.367938 9.136655 31 C 8.979485 10.111660 10.193813 9.151518 7.888633 32 H 7.913712 8.364058 8.099025 7.338909 6.830158 33 H 9.102856 10.067566 10.128240 9.226218 8.169214 34 H 5.111063 6.005540 5.852684 4.735873 3.543512 35 H 6.804319 8.074473 8.403944 7.546634 6.171403 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674144 7.400721 6.416716 42 H 11.927475 12.924903 12.753910 11.544073 10.423585 43 H 11.064537 12.225129 12.328826 11.279851 10.015885 44 H 7.099218 8.258173 8.572055 7.795139 6.558500 45 H 5.426086 6.528192 6.829015 6.110364 4.919289 46 H 6.442525 7.429536 7.308337 6.150649 4.920402 47 H 6.778751 7.934591 8.089217 7.123593 5.811786 48 H 7.832751 8.935563 8.935738 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641961 5.633940 6.461269 7.226122 7.233139 33 H 3.159590 3.675749 4.089474 4.089985 3.621219 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342168 9.147958 10.518374 11.167555 10.526371 38 H 10.059763 10.636395 12.022189 12.855322 12.392423 39 H 8.152424 8.185674 9.468507 10.604090 10.586481 40 H 5.899050 6.126392 7.465034 8.475725 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654138 4.734222 5.439202 5.222372 47 H 4.008190 4.727355 5.639131 5.959724 5.405590 48 H 2.666692 3.192153 3.927897 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490850 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012594 4.964672 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734148 8.552657 5.226872 5.206688 37 H 9.148963 8.367981 9.279007 5.639142 6.817553 38 H 11.046140 9.117410 10.907614 7.028883 8.943160 39 H 9.447342 7.395313 9.501479 5.023923 8.084841 40 H 7.130755 6.469650 7.582287 2.759469 5.630030 41 H 3.369485 5.291245 4.230566 3.170955 4.522796 42 H 3.390732 8.010112 4.857168 6.933383 6.064861 43 H 2.136295 8.022618 4.128645 6.557717 4.576864 44 H 2.807662 5.154801 2.684972 3.642343 2.563055 45 H 4.106989 4.595873 3.790685 2.555955 3.020460 46 H 4.248094 7.417252 6.255354 2.653776 3.062839 47 H 4.428317 8.595657 6.840220 3.884643 2.513980 48 H 3.065000 7.890087 5.743627 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809932 10.094662 7.337697 5.436658 42 H 11.095403 12.250684 13.926887 11.579343 9.494012 43 H 9.730043 11.174295 13.144498 11.550568 9.240101 44 H 6.035817 7.110374 9.065744 8.310231 6.116001 45 H 4.829707 5.526701 7.346527 6.682427 4.607641 46 H 5.809679 6.878676 8.454966 6.376963 4.040917 47 H 5.372875 6.965434 8.864084 7.541852 5.154614 48 H 6.703387 8.112803 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531882 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494979 6.393855 6.057147 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543203 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496529197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000018 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1281 221. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 0.000000078 -0.000000151 2 9 0.000000240 0.000000685 0.000000384 3 9 0.000000138 0.000000789 0.000000149 4 8 0.000000007 0.000000115 0.000000048 5 7 0.000000289 -0.000000064 0.000000579 6 7 0.000000145 -0.000000156 0.000000366 7 7 0.000000551 -0.000000039 0.000000730 8 7 -0.000000129 -0.000000093 -0.000000252 9 7 -0.000000400 -0.000001491 -0.000000717 10 6 0.000000227 -0.000000271 0.000000671 11 6 0.000000282 0.000000049 0.000000655 12 6 0.000000148 0.000000126 0.000000353 13 6 0.000000015 0.000000239 0.000000060 14 6 -0.000000038 0.000000378 -0.000000044 15 6 -0.000000099 0.000000514 -0.000000275 16 6 -0.000000036 0.000000091 -0.000000085 17 6 -0.000000175 -0.000000249 -0.000000184 18 6 -0.000000123 -0.000000271 -0.000000381 19 6 -0.000000581 -0.000001139 -0.000000844 20 6 -0.000000205 -0.000000569 -0.000000377 21 6 -0.000000212 -0.000000814 -0.000000269 22 6 -0.000000196 -0.000001069 -0.000000512 23 6 -0.000000234 -0.000001084 -0.000000524 24 6 -0.000000279 -0.000000829 -0.000000382 25 6 -0.000000201 -0.000000573 -0.000000482 26 6 0.000000109 0.000000510 0.000000182 27 6 0.000000032 0.000000572 0.000000189 28 6 0.000000153 0.000000764 0.000000248 29 6 0.000000203 0.000000965 0.000000336 30 6 0.000000211 0.000000944 0.000000432 31 6 0.000000254 0.000000668 0.000000387 32 1 0.000000280 -0.000000432 0.000000612 33 1 0.000000361 0.000000318 0.000000691 34 1 -0.000000031 -0.000000012 -0.000000132 35 1 0.000000055 0.000000436 0.000000072 36 1 -0.000000177 -0.000000344 -0.000000281 37 1 -0.000000204 -0.000000794 -0.000000329 38 1 -0.000000316 -0.000001192 -0.000000531 39 1 -0.000000365 -0.000000785 -0.000000632 40 1 -0.000000237 -0.000000383 -0.000000450 41 1 0.000000043 0.000000395 0.000000028 42 1 0.000000248 0.000001146 0.000000396 43 1 0.000000301 0.000001085 0.000000501 44 1 0.000000235 0.000000232 0.000000474 45 1 0.000000159 -0.000000085 0.000000238 46 1 -0.000000179 0.000000393 -0.000000371 47 1 -0.000000165 0.000000558 -0.000000378 48 1 -0.000000079 0.000000690 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001491 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000038 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= 2.68D-11 DEPred=-7.48D-12 R=-3.59D+00 Trust test=-3.59D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00242 0.00317 0.00392 0.00555 Eigenvalues --- 0.00804 0.00943 0.01311 0.01478 0.01640 Eigenvalues --- 0.01795 0.01917 0.02045 0.02067 0.02081 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02265 0.02280 0.02291 0.02425 Eigenvalues --- 0.02474 0.02494 0.03107 0.04616 0.04719 Eigenvalues --- 0.04914 0.05171 0.05502 0.05549 0.05587 Eigenvalues --- 0.05927 0.06027 0.06200 0.06643 0.07295 Eigenvalues --- 0.07382 0.08454 0.08660 0.09851 0.12594 Eigenvalues --- 0.15117 0.15480 0.15683 0.15940 0.15966 Eigenvalues --- 0.15993 0.16002 0.16004 0.16009 0.16015 Eigenvalues --- 0.16027 0.16106 0.16223 0.16958 0.18586 Eigenvalues --- 0.19263 0.19361 0.20821 0.21828 0.22037 Eigenvalues --- 0.22235 0.22663 0.22993 0.23385 0.23713 Eigenvalues --- 0.23978 0.24474 0.24675 0.24830 0.24990 Eigenvalues --- 0.25050 0.25196 0.25804 0.26198 0.26998 Eigenvalues --- 0.27180 0.28725 0.29382 0.29929 0.31125 Eigenvalues --- 0.32503 0.33494 0.34447 0.34488 0.34531 Eigenvalues --- 0.34660 0.34698 0.34828 0.34926 0.35349 Eigenvalues --- 0.35414 0.35445 0.35460 0.35500 0.35525 Eigenvalues --- 0.35715 0.35969 0.36097 0.36482 0.36684 Eigenvalues --- 0.39320 0.40648 0.40978 0.41942 0.42337 Eigenvalues --- 0.43240 0.44213 0.45349 0.45716 0.46502 Eigenvalues --- 0.46764 0.46877 0.47094 0.47438 0.47567 Eigenvalues --- 0.47930 0.48318 0.49296 0.51265 0.52204 Eigenvalues --- 0.52558 0.53856 0.54260 0.56384 0.59330 Eigenvalues --- 0.64218 0.67887 1.26167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.60582445D-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= 2.14265820D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 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2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26631 D6 -0.83813 -0.00000 0.00000 0.00001 0.00001 -0.83812 D7 -2.93648 -0.00000 0.00000 0.00001 0.00001 -2.93647 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 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3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 -0.00000 0.00000 -0.00001 -0.00001 0.91813 D31 3.03379 -0.00000 0.00000 -0.00001 -0.00001 3.03378 D32 -1.13545 -0.00000 0.00000 -0.00001 -0.00001 -1.13546 D33 3.04831 -0.00000 0.00000 -0.00001 -0.00001 3.04830 D34 -1.11923 -0.00000 0.00000 -0.00001 -0.00001 -1.11924 D35 0.99472 -0.00000 0.00000 -0.00001 -0.00001 0.99471 D36 -1.14767 -0.00000 0.00000 -0.00001 -0.00001 -1.14767 D37 0.96798 0.00000 0.00000 -0.00000 -0.00000 0.96798 D38 3.08193 -0.00000 0.00000 -0.00000 -0.00000 3.08192 D39 -1.05376 -0.00000 0.00000 -0.00000 -0.00000 -1.05377 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01136 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 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0.00000 0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.278311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977468 6.695200 2 9 0 -2.003129 10.812774 2.790484 3 9 0 2.382331 9.359608 -0.049473 4 8 0 1.084526 8.430861 4.470820 5 7 0 1.112614 11.208237 5.094551 6 7 0 2.114111 10.936112 5.958500 7 7 0 2.699051 12.629206 4.575604 8 7 0 -0.487527 7.380565 6.491539 9 7 0 3.764025 4.202897 11.977351 10 6 0 3.038407 11.812932 5.606712 11 6 0 1.479374 12.215150 4.279688 12 6 0 -0.110890 10.438695 5.110344 13 6 0 -0.054234 9.196524 4.177880 14 6 0 -1.351268 8.341299 4.376555 15 6 0 -1.364432 7.115306 3.453926 16 6 0 -1.472843 7.893725 5.807509 17 6 0 -2.182967 7.278228 8.052159 18 6 0 -0.862868 7.032153 7.771472 19 6 0 2.980638 4.685575 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109520 6.367883 10.064135 22 6 0 0.820627 5.792438 10.914125 23 6 0 2.016766 5.277908 10.392549 24 6 0 2.266467 5.349274 9.015131 25 6 0 1.326692 5.924098 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183166 9.291828 1.968384 28 6 0 1.294973 9.718855 0.653791 29 6 0 0.327560 10.500700 0.041341 30 6 0 -0.791201 10.863457 0.784794 31 6 0 -0.900689 10.436256 2.098347 32 1 0 3.989765 11.868481 6.118744 33 1 0 0.834770 12.611493 3.507597 34 1 0 0.911036 7.992850 5.326940 35 1 0 -2.211548 8.973730 4.140464 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019398 6.782777 10.485356 38 1 0 0.631878 5.746140 11.981242 39 1 0 3.191862 4.952039 8.611902 40 1 0 1.515561 5.972993 7.107182 41 1 0 1.958831 8.682243 2.414586 42 1 0 0.449144 10.815759 -0.988882 43 1 0 -1.580380 11.473008 0.358541 44 1 0 -0.939874 11.090015 4.828551 45 1 0 -0.258186 10.114534 6.141987 46 1 0 -0.481614 6.497547 3.633679 47 1 0 -2.257027 6.511274 3.636151 48 1 0 -1.367285 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717330 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442847 3.895250 5.611648 2.846690 0.000000 6 N 5.923749 5.196461 6.217157 3.090229 1.350354 7 N 7.629523 5.347577 5.672911 4.499308 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377568 9 N 9.350106 12.702325 13.158466 9.022383 10.172399 10 C 7.206463 5.860764 6.200134 4.067716 2.082461 11 C 6.598682 4.038839 5.264132 3.809630 1.346250 12 C 4.088244 3.016994 5.831320 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716193 3.810428 5.599011 2.960094 5.057617 16 C 1.738015 4.231370 7.163478 2.935199 4.263671 17 C 1.715054 6.341182 9.529455 4.983077 5.920580 18 C 2.543572 6.356378 8.781546 4.079587 5.339299 19 C 8.190033 11.585163 12.257486 7.987351 9.171817 20 C 3.983392 7.641380 9.480793 4.757585 6.050834 21 C 4.700281 8.732057 10.837195 6.080033 7.044104 22 C 6.074745 9.958460 11.634607 6.967575 7.955097 23 C 6.765589 10.226715 11.217385 6.773261 8.003441 24 C 6.297204 9.318021 9.912781 5.616398 7.143512 25 C 4.981809 7.997851 8.974256 4.478130 6.119556 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424583 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033971 4.687415 29 C 7.840894 3.617635 2.352110 4.947475 5.162542 30 C 6.927193 2.343956 3.609553 4.798193 4.724129 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989814 6.935894 6.850196 4.793047 3.124563 33 H 6.787570 3.435595 5.061862 4.297425 2.136527 34 H 4.110211 4.783089 5.739212 0.977187 3.230070 35 H 2.843673 2.290845 6.229623 3.356776 4.117446 36 H 2.449403 7.251534 10.609173 6.046983 6.844220 37 H 4.424573 8.741834 11.366373 6.581590 7.293213 38 H 6.771749 10.820541 12.683034 7.988684 8.802962 39 H 7.122531 9.758333 9.751996 5.804449 7.472285 40 H 4.925500 7.378248 7.964808 3.630057 5.623240 41 H 6.562142 4.514155 2.590320 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132079 43 H 7.368069 2.555185 4.509547 5.767774 5.454550 44 H 4.155998 2.315403 6.150323 3.361140 2.073027 45 H 3.492622 3.842517 6.773213 2.725881 2.042646 46 H 4.210568 4.652652 5.473498 2.625129 5.183272 47 H 3.465304 4.391187 6.574228 3.943027 5.961784 48 H 4.611165 3.470750 4.882385 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432210 0.000000 9 N 9.180684 11.265997 7.633309 0.000000 10 C 1.321701 1.358179 5.732453 9.951090 0.000000 11 C 2.203915 1.321597 5.668704 11.343273 2.086470 12 C 2.432576 3.602784 3.376643 10.052658 3.471741 13 C 3.301286 4.418378 2.972956 10.017343 4.295530 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742100 6.940688 3.172762 10.364939 6.788754 16 C 4.705864 6.430168 1.304637 8.894602 5.979288 17 C 6.019003 8.034519 2.306626 7.760896 7.335291 18 C 5.233562 7.363955 1.378586 6.863107 6.539265 19 C 8.245625 10.389554 6.487468 1.163013 9.101145 20 C 5.623007 7.863523 2.462836 5.393642 6.844602 21 C 6.532188 8.787275 3.732540 4.832382 7.708866 22 C 7.258698 9.510347 4.877774 3.510083 8.326675 23 C 7.189265 9.399145 5.090239 2.592327 8.164222 24 C 6.370162 8.537794 4.251958 3.511639 7.347931 25 C 5.536002 7.732268 2.870936 4.834363 6.648131 26 C 4.037263 4.386130 4.430074 11.353619 4.670809 27 C 4.414901 4.498177 5.186817 11.521175 4.799513 28 C 5.503875 5.081555 6.536376 12.835304 5.652977 29 C 6.196298 5.542025 7.211425 13.926231 6.328033 30 C 5.934084 5.447015 6.692510 13.798060 6.230433 31 C 4.923378 4.889168 5.367316 12.578117 5.451637 32 H 2.100731 2.150797 6.350316 9.650669 1.081825 33 H 3.232730 2.148604 6.165630 12.289091 3.146427 34 H 3.241766 5.025664 1.920198 8.168920 4.381440 35 H 5.086012 6.137250 3.322344 10.949205 6.145973 36 H 6.887748 8.923056 3.350449 7.716745 8.187712 37 H 6.896484 9.106742 4.073182 5.635864 8.097494 38 H 8.087413 10.319558 5.836202 3.491698 9.123157 39 H 6.634095 8.687546 4.891992 3.494972 7.491767 40 H 5.129355 7.219052 2.524408 5.648661 6.218952 41 H 4.202780 4.560312 4.929562 10.713064 4.599606 42 H 7.145118 6.270102 8.284601 14.927879 7.155453 43 H 6.730309 6.118329 7.453595 14.711013 6.999432 44 H 3.259954 3.959150 4.090253 10.984735 4.117629 45 H 2.517231 4.185974 2.765750 9.229144 3.746813 46 H 5.642999 6.971449 2.991173 9.638866 6.673585 47 H 6.639227 7.929336 3.469875 10.543115 7.748052 48 H 6.090173 6.953723 4.180072 11.327869 6.995308 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387392 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897248 3.919184 2.563630 1.534430 0.000000 16 C 5.452022 2.969482 2.522980 1.504239 2.481339 17 C 7.212314 4.789188 4.818859 3.915598 4.673359 18 C 6.673988 4.387665 4.272271 3.671221 4.347377 19 C 10.380644 8.974901 8.933168 8.921608 9.263517 20 C 7.389527 5.369216 5.285665 4.934195 5.478726 21 C 8.377048 6.411829 6.530870 6.146940 6.769661 22 C 9.257480 7.492616 7.598037 7.345314 7.885368 23 C 9.261813 7.685202 7.633263 7.544548 7.934294 24 C 8.377600 6.841154 6.601968 6.599743 6.872358 25 C 7.400257 5.642006 5.346224 5.237601 5.562119 26 C 3.316557 2.517995 1.524987 2.537873 2.998596 27 C 3.738406 3.586335 2.534190 3.623003 3.665288 28 C 4.405976 4.728158 3.809514 4.770663 4.657431 29 C 4.714827 5.088307 4.354032 5.125968 5.096024 30 C 4.381423 4.399276 3.851600 4.424444 4.636970 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221134 6.633467 7.639461 33 H 1.081077 2.860790 3.591882 4.875285 5.920088 34 H 4.387205 2.659588 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154687 36 H 8.130628 5.747298 5.878159 4.951789 5.672469 37 H 8.617706 6.563679 6.822167 6.313207 7.047740 38 H 10.093577 8.353504 8.559694 8.276412 8.864254 39 H 8.628643 7.298800 6.943583 7.075683 7.214171 40 H 6.852778 5.155114 4.629927 4.613449 4.790148 41 H 4.023670 3.825701 2.725092 3.862943 3.818324 42 H 5.547748 6.136479 5.437899 6.176759 6.059782 43 H 5.028744 5.080239 4.700942 5.099463 5.349543 44 H 2.723957 1.091256 2.189301 2.815845 4.227074 45 H 3.301494 1.091358 2.177625 2.730557 4.176699 46 H 6.078963 4.225000 2.786268 2.169697 1.092385 47 H 6.849017 4.712089 3.515158 2.172001 1.093063 48 H 5.880947 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535881 1.469568 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718047 1.403015 22 C 5.979376 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453007 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297917 6.766873 27 C 4.873188 7.238629 6.555015 10.530687 7.372202 28 C 6.128027 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222255 7.968545 12.737741 9.099773 31 C 4.533178 6.860412 6.616169 11.497047 7.771503 32 H 6.762813 7.931654 7.047668 8.894234 7.142129 33 H 5.733411 7.629121 7.224378 11.296848 8.087429 34 H 2.433855 4.184537 3.169449 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648684 2.674499 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275429 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520283 8.783567 8.671077 13.632543 9.877081 44 H 3.385067 5.144574 5.013278 9.890847 6.134812 45 H 2.553284 3.924050 3.538635 8.137553 4.486000 46 H 2.767199 4.798648 4.189569 8.574600 5.085537 47 H 2.690894 4.482725 4.394983 9.433022 5.580773 48 H 3.436289 5.707282 5.403939 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081605 9.037363 7.929034 6.717918 27 C 8.704118 9.612671 9.368725 8.147019 7.061718 28 C 10.087427 10.996190 10.727833 9.484147 8.423174 29 C 10.850235 11.858678 11.716589 10.527366 9.385010 30 C 10.333491 11.441878 11.462635 10.367931 9.136647 31 C 8.979498 10.111672 10.193816 9.151511 7.888626 32 H 7.913711 8.364054 8.098999 7.338860 6.830110 33 H 9.102886 10.067589 10.128235 9.226186 8.169182 34 H 5.111073 6.005549 5.852686 4.735867 3.543502 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084778 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255298 9.049234 8.674142 7.400710 6.416703 42 H 11.927485 12.924911 12.753910 11.544063 10.423575 43 H 11.064550 12.225140 12.328829 11.279845 10.015878 44 H 7.099250 8.258201 8.572069 7.795138 6.558497 45 H 5.426116 6.528220 6.829029 6.110363 4.919284 46 H 6.442517 7.429529 7.308334 6.150651 4.920405 47 H 6.778740 7.934581 8.089216 7.123599 5.811794 48 H 7.832748 8.935560 8.935736 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641982 5.633971 6.461309 7.226160 7.233169 33 H 3.159555 3.675695 4.089419 4.089943 3.621197 34 H 3.196342 3.611274 4.996481 5.879397 5.636407 35 H 2.764715 4.042673 5.000779 5.057817 4.104751 36 H 7.302341 8.314801 9.602633 10.032605 9.217938 37 H 8.342187 9.147975 10.518391 11.167573 10.526392 38 H 10.059778 10.636407 12.022201 12.855337 12.392439 39 H 8.152410 8.185656 9.468488 10.604073 10.586467 40 H 5.899030 6.126369 7.465012 8.475705 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929831 4.987089 4.052826 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324068 3.654136 4.734218 5.439199 5.222371 47 H 4.008188 4.727352 5.639127 5.959720 5.405588 48 H 2.666690 3.192149 3.927893 4.235056 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490871 0.000000 33 H 3.119208 4.162229 0.000000 34 H 4.435808 5.012589 4.964644 0.000000 35 H 2.833298 7.123866 4.786846 3.481433 0.000000 36 H 7.858161 8.734126 8.552681 5.226872 5.206686 37 H 9.148985 8.367999 9.279062 5.639158 6.817562 38 H 11.046156 9.117420 10.907653 7.028896 8.943165 39 H 9.447328 7.395245 9.501423 5.023910 8.084837 40 H 7.130737 6.469581 7.582227 2.759444 5.630024 41 H 3.369485 5.291276 4.230508 3.170954 4.522796 42 H 3.390732 8.010154 4.857128 6.933381 6.064862 43 H 2.136296 8.022647 4.128638 6.557716 4.576867 44 H 2.807658 5.154799 2.684991 3.642347 2.563060 45 H 4.106986 4.595864 3.790694 2.555959 3.020455 46 H 4.248094 7.417258 6.255326 2.653778 3.062839 47 H 4.428316 8.595659 6.840205 3.884643 2.513979 48 H 3.064998 7.890099 5.743601 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809946 10.094673 7.337678 5.436633 42 H 11.095403 12.250703 13.926901 11.579325 9.493992 43 H 9.730046 11.174317 13.144516 11.550554 9.240085 44 H 6.035833 7.110419 9.065782 8.310219 6.115982 45 H 4.829715 5.526744 7.346563 6.682415 4.607618 46 H 5.809673 6.878666 8.454957 6.376969 4.040927 47 H 5.372869 6.965418 8.864071 7.541863 5.154631 48 H 6.703383 8.112799 9.924997 8.087716 5.702604 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987246 4.531878 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494976 6.393852 6.057147 4.767440 4.407281 47 H 4.896814 6.873346 5.984930 4.911372 4.822661 48 H 3.556670 5.131633 4.543201 4.416434 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498240855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000025 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000028 0.000000066 2 9 0.000000191 0.000000690 0.000000395 3 9 0.000000063 0.000000834 0.000000179 4 8 0.000000032 0.000000085 -0.000000298 5 7 0.000000068 -0.000000021 0.000000435 6 7 0.000000351 -0.000000268 0.000000674 7 7 0.000000113 -0.000000025 0.000000821 8 7 -0.000000067 -0.000000070 -0.000000279 9 7 -0.000000500 -0.000001426 -0.000000806 10 6 0.000000352 -0.000000372 0.000000386 11 6 0.000000485 0.000000197 0.000000693 12 6 0.000000336 0.000000055 0.000000258 13 6 0.000000199 0.000000367 0.000000238 14 6 0.000000087 0.000000137 -0.000000049 15 6 -0.000000177 0.000000541 -0.000000210 16 6 -0.000000138 0.000000054 -0.000000181 17 6 -0.000000135 -0.000000160 -0.000000410 18 6 -0.000000238 -0.000000412 0.000000063 19 6 -0.000000181 -0.000001393 -0.000000508 20 6 -0.000000206 -0.000000503 -0.000000433 21 6 -0.000000263 -0.000000756 -0.000000521 22 6 -0.000000315 -0.000000973 -0.000000523 23 6 -0.000000380 -0.000001007 -0.000000509 24 6 -0.000000417 -0.000000747 -0.000000730 25 6 -0.000000252 -0.000000573 -0.000000428 26 6 0.000000187 0.000000516 0.000000182 27 6 0.000000216 0.000000478 0.000000075 28 6 0.000000062 0.000000807 0.000000129 29 6 0.000000298 0.000000969 0.000000382 30 6 0.000000278 0.000000906 0.000000439 31 6 0.000000020 0.000000802 0.000000131 32 1 0.000000276 -0.000000445 0.000000624 33 1 0.000000388 0.000000310 0.000000760 34 1 -0.000000126 -0.000000097 0.000000174 35 1 0.000000071 0.000000560 0.000000043 36 1 -0.000000122 -0.000000378 -0.000000282 37 1 -0.000000179 -0.000000761 -0.000000304 38 1 -0.000000288 -0.000001185 -0.000000454 39 1 -0.000000309 -0.000000845 -0.000000607 40 1 -0.000000230 -0.000000428 -0.000000455 41 1 0.000000003 0.000000417 0.000000082 42 1 0.000000258 0.000001124 0.000000441 43 1 0.000000291 0.000001075 0.000000523 44 1 0.000000210 0.000000227 0.000000409 45 1 0.000000073 -0.000000011 0.000000370 46 1 -0.000000126 0.000000428 -0.000000355 47 1 -0.000000155 0.000000544 -0.000000390 48 1 -0.000000070 0.000000707 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001426 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000057 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 DE= -2.59D-11 DEPred=-1.28D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00262 0.00305 0.00394 0.00496 Eigenvalues --- 0.00812 0.00944 0.01315 0.01473 0.01640 Eigenvalues --- 0.01795 0.01917 0.02045 0.02067 0.02079 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02266 0.02279 0.02295 0.02423 Eigenvalues --- 0.02476 0.02492 0.03105 0.04612 0.04721 Eigenvalues --- 0.04898 0.05165 0.05503 0.05558 0.05586 Eigenvalues --- 0.05841 0.06061 0.06208 0.06641 0.07332 Eigenvalues --- 0.07426 0.08448 0.08674 0.09846 0.12568 Eigenvalues --- 0.15090 0.15451 0.15748 0.15940 0.15962 Eigenvalues --- 0.15993 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16029 0.16106 0.16213 0.16949 0.18672 Eigenvalues --- 0.19237 0.19379 0.20784 0.21808 0.22041 Eigenvalues --- 0.22300 0.22679 0.22992 0.23381 0.23712 Eigenvalues --- 0.23975 0.24484 0.24672 0.24829 0.24990 Eigenvalues --- 0.25055 0.25194 0.25800 0.26211 0.26968 Eigenvalues --- 0.27181 0.28741 0.29386 0.29942 0.31108 Eigenvalues --- 0.32535 0.33554 0.34443 0.34489 0.34530 Eigenvalues --- 0.34658 0.34697 0.34818 0.34908 0.35347 Eigenvalues --- 0.35414 0.35446 0.35460 0.35500 0.35525 Eigenvalues --- 0.35715 0.35970 0.36093 0.36478 0.36763 Eigenvalues --- 0.39317 0.40702 0.41028 0.42004 0.42329 Eigenvalues --- 0.43239 0.44342 0.45337 0.45606 0.46454 Eigenvalues --- 0.46766 0.46901 0.47149 0.47418 0.47561 Eigenvalues --- 0.47932 0.48332 0.49176 0.51306 0.52128 Eigenvalues --- 0.52685 0.53910 0.54240 0.56429 0.59287 Eigenvalues --- 0.64078 0.67888 1.26166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.25096290D-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= 2.15970613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 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D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56634 0.00000 0.00000 0.00003 0.00003 -1.56632 D15 2.57042 0.00000 0.00000 0.00003 0.00003 2.57045 D16 0.53111 0.00000 0.00000 0.00003 0.00003 0.53115 D17 1.54004 0.00000 0.00000 0.00003 0.00003 1.54007 D18 -0.60639 0.00000 0.00000 0.00003 0.00003 -0.60636 D19 -2.64569 0.00000 0.00000 0.00003 0.00003 -2.64566 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 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0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11635 0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 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3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.569458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812769 2.790486 3 9 0 2.382341 9.359622 -0.049468 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208235 5.094552 6 7 0 2.114129 10.936096 5.958472 7 7 0 2.699021 12.629235 4.575611 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764020 4.202898 11.977355 10 6 0 3.038409 11.812936 5.606688 11 6 0 1.479343 12.215175 4.279709 12 6 0 -0.110888 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115300 3.453921 16 6 0 -1.472843 7.893717 5.807505 17 6 0 -2.182967 7.278226 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980633 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109507 6.367916 10.064138 22 6 0 0.820639 5.792472 10.914130 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266449 5.349240 9.015128 25 6 0 1.326675 5.924063 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294981 9.718864 0.653795 29 6 0 0.327568 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989777 11.868480 6.118701 33 1 0 0.834718 12.611534 3.507644 34 1 0 0.911039 7.992840 5.326939 35 1 0 -2.211544 8.973723 4.140460 36 1 0 -2.733152 7.070300 8.958603 37 1 0 -1.019372 6.782838 10.485360 38 1 0 0.631902 5.746200 11.981251 39 1 0 3.191832 4.951979 8.611898 40 1 0 1.515533 5.972933 7.107175 41 1 0 1.958839 8.682247 2.414588 42 1 0 0.449154 10.815772 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939876 11.090000 4.828560 45 1 0 -0.258179 10.114520 6.141991 46 1 0 -0.481608 6.497543 3.633674 47 1 0 -2.257021 6.511266 3.636144 48 1 0 -1.367279 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846700 0.000000 6 N 5.923762 5.196455 6.217118 3.090219 1.350354 7 N 7.629519 5.347562 5.672920 4.499334 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206471 5.860752 6.200103 4.067721 2.082461 11 C 6.598671 4.038827 5.264159 3.809661 1.346250 12 C 4.088239 3.016997 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599017 2.960090 5.057618 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341176 9.529458 4.983078 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171818 20 C 3.983391 7.641375 9.480796 4.757584 6.050833 21 C 4.700281 8.732040 10.837188 6.080021 7.044079 22 C 6.074745 9.958445 11.634602 6.967565 7.955076 23 C 6.765588 10.226710 11.217389 6.773259 8.003441 24 C 6.297202 9.318026 9.912795 5.616407 7.143535 25 C 4.981807 7.997857 8.974270 4.478142 6.119582 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687409 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989829 6.935881 6.850148 4.793046 3.124563 33 H 6.787548 3.435583 5.061928 4.297467 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251529 10.609176 6.046983 6.844216 37 H 4.424574 8.741809 11.366358 6.581571 7.293169 38 H 6.771749 10.820520 12.683022 7.988669 8.802928 39 H 7.122529 9.758345 9.752018 5.804466 7.472324 40 H 4.925497 7.378264 7.964833 3.630084 5.623290 41 H 6.562145 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368065 2.555185 4.509546 5.767774 5.454542 44 H 4.155984 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842523 6.773211 2.725881 2.042648 46 H 4.210572 4.652651 5.473503 2.625123 5.183274 47 H 3.465310 4.391187 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180689 11.266020 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951110 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301276 4.418386 2.972955 10.017338 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742091 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979297 17 C 6.019017 8.034518 2.306626 7.760895 7.335303 18 C 5.233573 7.363963 1.378587 6.863107 6.539279 19 C 8.245631 10.389575 6.487468 1.163013 9.101165 20 C 5.623016 7.863535 2.462835 5.393642 6.844618 21 C 6.532176 8.787257 3.732536 4.832382 7.708857 22 C 7.258687 9.510335 4.877771 3.510083 8.326670 23 C 7.189272 9.399164 5.090238 2.592327 8.164241 24 C 6.370190 8.537843 4.251959 3.511639 7.347976 25 C 5.536034 7.732316 2.870939 4.834363 6.648177 26 C 4.037241 4.386132 4.430074 11.353617 4.670793 27 C 4.414869 4.498187 5.186820 11.521175 4.799490 28 C 5.503840 5.081558 6.536378 12.835305 5.652948 29 C 6.196268 5.542018 7.211426 13.926231 6.328003 30 C 5.934061 5.447002 6.692510 13.798058 6.230409 31 C 4.923361 4.889159 5.367315 12.578114 5.451619 32 H 2.100731 2.150797 6.350333 9.650697 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241761 5.025687 1.920200 8.168917 4.381449 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887765 8.923054 3.350449 7.716743 8.187725 37 H 6.896456 9.106698 4.073176 5.635865 8.097463 38 H 8.087390 10.319528 5.836199 3.491699 9.123136 39 H 6.634137 8.687620 4.891995 3.494971 7.491832 40 H 5.129409 7.219129 2.524415 5.648661 6.219023 41 H 4.202745 4.560330 4.929565 10.713065 4.599586 42 H 7.145087 6.270093 8.284602 14.927880 7.155420 43 H 6.730290 6.118310 7.453594 14.711010 6.999407 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517243 4.185974 2.765744 9.229130 3.746820 46 H 5.642987 6.971464 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469875 10.543117 7.748052 48 H 6.090160 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798823 2.544808 1.566264 0.000000 15 C 5.897261 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789180 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377023 6.411800 6.530855 6.146936 6.769666 22 C 9.257459 7.492590 7.598024 7.345311 7.885373 23 C 9.261821 7.685191 7.633259 7.544547 7.934295 24 C 8.377637 6.841160 6.601974 6.599745 6.872355 25 C 7.400294 5.642015 5.346233 5.237603 5.562116 26 C 3.316571 2.517995 1.524988 2.537874 2.998598 27 C 3.738432 3.586334 2.534190 3.623005 3.665292 28 C 4.405997 4.728158 3.809514 4.770664 4.657435 29 C 4.714838 5.088307 4.354032 5.125969 5.096028 30 C 4.381425 4.399277 3.851600 4.424444 4.636973 31 C 3.686112 3.113827 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591905 4.875294 5.920110 34 H 4.387228 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747290 5.878157 4.951790 5.672474 37 H 8.617655 6.563635 6.822144 6.313199 7.047747 38 H 10.093539 8.353469 8.559676 8.276407 8.864261 39 H 8.628702 7.298818 6.943597 7.075687 7.214166 40 H 6.852844 5.155142 4.629948 4.613455 4.790140 41 H 4.023702 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136479 5.437900 6.176760 6.059786 43 H 5.028738 5.080241 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730559 4.176700 46 H 6.078981 4.224997 2.786265 2.169696 1.092385 47 H 6.849027 4.712088 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238631 6.555017 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931674 7.047689 8.894262 7.142152 33 H 5.733410 7.629101 7.224372 11.296855 8.087427 34 H 2.433858 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263438 4.332768 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829288 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877077 44 H 3.385057 5.144557 5.013263 9.890833 6.134797 45 H 2.553283 3.924042 3.538624 8.137538 4.485987 46 H 2.767200 4.798654 4.189573 8.574602 5.085540 47 H 2.690895 4.482732 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081593 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147030 7.061730 28 C 10.087418 10.996182 10.727835 9.484158 8.423186 29 C 10.850224 11.858669 11.716589 10.527376 9.385021 30 C 10.333478 11.441866 11.462632 10.367939 9.136656 31 C 8.979484 10.111659 10.193813 9.151518 7.888634 32 H 7.913711 8.364057 8.099026 7.338913 6.830162 33 H 9.102853 10.067564 10.128240 9.226221 8.169217 34 H 5.111062 6.005539 5.852684 4.735874 3.543513 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674144 7.400722 6.416717 42 H 11.927474 12.924902 12.753910 11.544073 10.423586 43 H 11.064536 12.225127 12.328826 11.279851 10.015885 44 H 7.099216 8.258171 8.572055 7.795140 6.558501 45 H 5.426083 6.528189 6.829014 6.110365 4.919291 46 H 6.442525 7.429536 7.308337 6.150648 4.920402 47 H 6.778752 7.934591 8.089217 7.123592 5.811785 48 H 7.832752 8.935563 8.935737 7.822559 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641960 5.633938 6.461267 7.226120 7.233138 33 H 3.159592 3.675752 4.089478 4.089987 3.621221 34 H 3.196343 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042672 5.000778 5.057816 4.104748 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342166 9.147956 10.518372 11.167553 10.526369 38 H 10.059762 10.636393 12.022187 12.855321 12.392421 39 H 8.152426 8.185676 9.468508 10.604092 10.586483 40 H 5.899052 6.126394 7.465036 8.475727 8.319297 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008190 4.727356 5.639131 5.959724 5.405590 48 H 2.666692 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490848 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012594 4.964674 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734149 8.552656 5.226872 5.206688 37 H 9.148961 8.367978 9.279002 5.639140 6.817552 38 H 11.046138 9.117408 10.907610 7.028882 8.943159 39 H 9.447343 7.395318 9.501483 5.023924 8.084842 40 H 7.130756 6.469656 7.582292 2.759471 5.630031 41 H 3.369485 5.291242 4.230569 3.170955 4.522796 42 H 3.390732 8.010110 4.857170 6.933383 6.064861 43 H 2.136295 8.022616 4.128646 6.557717 4.576864 44 H 2.807661 5.154801 2.684970 3.642343 2.563054 45 H 4.106989 4.595874 3.790684 2.555955 3.020460 46 H 4.248094 7.417251 6.255356 2.653776 3.062839 47 H 4.428317 8.595657 6.840221 3.884643 2.513980 48 H 3.065000 7.890086 5.743628 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809930 10.094661 7.337699 5.436661 42 H 11.095403 12.250683 13.926885 11.579344 9.494014 43 H 9.730043 11.174293 13.144497 11.550569 9.240103 44 H 6.035817 7.110370 9.065742 8.310232 6.116003 45 H 4.829707 5.526697 7.346524 6.682428 4.607644 46 H 5.809679 6.878677 8.454967 6.376962 4.040915 47 H 5.372875 6.965436 8.864086 7.541850 5.154611 48 H 6.703387 8.112803 9.925002 8.087714 5.702598 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531882 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494980 6.393855 6.057147 4.767434 4.407278 47 H 4.896818 6.873351 5.984931 4.911367 4.822663 48 H 3.556674 5.131638 4.543203 4.416431 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496441215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000027 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2458 1407. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 0.000000074 -0.000000131 2 9 0.000000236 0.000000692 0.000000391 3 9 0.000000135 0.000000788 0.000000158 4 8 0.000000024 0.000000108 0.000000055 5 7 0.000000259 -0.000000063 0.000000583 6 7 0.000000156 -0.000000206 0.000000412 7 7 0.000000569 -0.000000111 0.000000807 8 7 -0.000000060 -0.000000126 -0.000000227 9 7 -0.000000413 -0.000001484 -0.000000726 10 6 0.000000238 -0.000000165 0.000000577 11 6 0.000000312 0.000000101 0.000000606 12 6 0.000000123 0.000000144 0.000000347 13 6 0.000000007 0.000000205 0.000000063 14 6 -0.000000035 0.000000374 -0.000000062 15 6 -0.000000107 0.000000515 -0.000000276 16 6 -0.000000110 0.000000115 -0.000000105 17 6 -0.000000165 -0.000000250 -0.000000200 18 6 -0.000000154 -0.000000269 -0.000000355 19 6 -0.000000451 -0.000001217 -0.000000730 20 6 -0.000000202 -0.000000566 -0.000000382 21 6 -0.000000224 -0.000000809 -0.000000303 22 6 -0.000000304 -0.000001019 -0.000000471 23 6 -0.000000276 -0.000001058 -0.000000577 24 6 -0.000000252 -0.000000829 -0.000000477 25 6 -0.000000243 -0.000000543 -0.000000487 26 6 0.000000094 0.000000517 0.000000187 27 6 0.000000046 0.000000572 0.000000176 28 6 0.000000150 0.000000777 0.000000225 29 6 0.000000198 0.000000956 0.000000361 30 6 0.000000228 0.000000940 0.000000421 31 6 0.000000256 0.000000667 0.000000371 32 1 0.000000265 -0.000000451 0.000000617 33 1 0.000000345 0.000000320 0.000000699 34 1 -0.000000035 -0.000000002 -0.000000144 35 1 0.000000056 0.000000435 0.000000078 36 1 -0.000000179 -0.000000335 -0.000000295 37 1 -0.000000187 -0.000000801 -0.000000321 38 1 -0.000000303 -0.000001194 -0.000000507 39 1 -0.000000345 -0.000000804 -0.000000631 40 1 -0.000000228 -0.000000398 -0.000000440 41 1 0.000000044 0.000000389 0.000000036 42 1 0.000000246 0.000001148 0.000000398 43 1 0.000000301 0.000001085 0.000000503 44 1 0.000000240 0.000000229 0.000000487 45 1 0.000000167 -0.000000095 0.000000240 46 1 -0.000000175 0.000000389 -0.000000369 47 1 -0.000000161 0.000000562 -0.000000379 48 1 -0.000000079 0.000000691 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000029 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= -1.46D-11 DEPred=-1.57D-11 R= 9.27D-01 Trust test= 9.27D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00250 0.00315 0.00395 0.00537 Eigenvalues --- 0.00806 0.00944 0.01313 0.01477 0.01640 Eigenvalues --- 0.01795 0.01917 0.02045 0.02067 0.02081 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02266 0.02280 0.02292 0.02424 Eigenvalues --- 0.02475 0.02494 0.03109 0.04616 0.04720 Eigenvalues --- 0.04911 0.05167 0.05503 0.05551 0.05587 Eigenvalues --- 0.05913 0.06043 0.06203 0.06643 0.07298 Eigenvalues --- 0.07385 0.08455 0.08658 0.09850 0.12587 Eigenvalues --- 0.15106 0.15478 0.15693 0.15940 0.15965 Eigenvalues --- 0.15993 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16029 0.16108 0.16226 0.16963 0.18618 Eigenvalues --- 0.19259 0.19371 0.20792 0.21827 0.22037 Eigenvalues --- 0.22246 0.22664 0.22991 0.23382 0.23714 Eigenvalues --- 0.23978 0.24475 0.24675 0.24830 0.24994 Eigenvalues --- 0.25051 0.25195 0.25802 0.26207 0.26990 Eigenvalues --- 0.27182 0.28742 0.29384 0.29957 0.31135 Eigenvalues --- 0.32506 0.33531 0.34447 0.34489 0.34531 Eigenvalues --- 0.34663 0.34698 0.34828 0.34928 0.35349 Eigenvalues --- 0.35414 0.35445 0.35460 0.35500 0.35526 Eigenvalues --- 0.35715 0.35970 0.36100 0.36494 0.36676 Eigenvalues --- 0.39329 0.40658 0.41037 0.41990 0.42334 Eigenvalues --- 0.43238 0.44271 0.45344 0.45657 0.46479 Eigenvalues --- 0.46762 0.46899 0.47093 0.47436 0.47572 Eigenvalues --- 0.47932 0.48335 0.49283 0.51287 0.52160 Eigenvalues --- 0.52595 0.53859 0.54263 0.56407 0.59329 Eigenvalues --- 0.64198 0.67859 1.26182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.71101107D-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= 2.17173782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 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0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.901881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695199 2 9 0 -2.003129 10.812773 2.790484 3 9 0 2.382334 9.359612 -0.049471 4 8 0 1.084526 8.430858 4.470819 5 7 0 1.112614 11.208236 5.094551 6 7 0 2.114115 10.936107 5.958493 7 7 0 2.699044 12.629212 4.575606 8 7 0 -0.487528 7.380563 6.491538 9 7 0 3.764025 4.202898 11.977352 10 6 0 3.038408 11.812932 5.606707 11 6 0 1.479367 12.215156 4.279693 12 6 0 -0.110890 10.438692 5.110345 13 6 0 -0.054233 9.196522 4.177880 14 6 0 -1.351268 8.341297 4.376554 15 6 0 -1.364431 7.115305 3.453924 16 6 0 -1.472844 7.893723 5.807508 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980637 4.685576 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109517 6.367891 10.064135 22 6 0 0.820630 5.792447 10.914126 23 6 0 2.016765 5.277909 10.392550 24 6 0 2.266463 5.349266 9.015130 25 6 0 1.326688 5.924090 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183168 9.291829 1.968384 28 6 0 1.294975 9.718858 0.653792 29 6 0 0.327562 10.500702 0.041343 30 6 0 -0.791200 10.863458 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989768 11.868479 6.118734 33 1 0 0.834758 12.611502 3.507608 34 1 0 0.911036 7.992847 5.326940 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733153 7.070302 8.958604 37 1 0 -1.019392 6.782792 10.485357 38 1 0 0.631884 5.746154 11.981244 39 1 0 3.191855 4.952026 8.611901 40 1 0 1.515554 5.972979 7.107180 41 1 0 1.958833 8.682244 2.414586 42 1 0 0.449147 10.815763 -0.988881 43 1 0 -1.580378 11.473009 0.358542 44 1 0 -0.939875 11.090011 4.828553 45 1 0 -0.258185 10.114530 6.141988 46 1 0 -0.481613 6.497546 3.633677 47 1 0 -2.257025 6.511272 3.636149 48 1 0 -1.367284 7.422574 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895249 5.611646 2.846693 0.000000 6 N 5.923752 5.196460 6.217147 3.090227 1.350354 7 N 7.629522 5.347574 5.672912 4.499314 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702324 13.158466 9.022383 10.172398 10 C 7.206464 5.860761 6.200126 4.067716 2.082461 11 C 6.598679 4.038836 5.264138 3.809637 1.346250 12 C 4.088242 3.016995 5.831319 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716195 3.810428 5.599013 2.960093 5.057618 16 C 1.738015 4.231370 7.163479 2.935199 4.263671 17 C 1.715054 6.341180 9.529456 4.983077 5.920579 18 C 2.543572 6.356377 8.781546 4.079587 5.339299 19 C 8.190033 11.585162 12.257487 7.987351 9.171816 20 C 3.983392 7.641379 9.480794 4.757584 6.050833 21 C 4.700281 8.732053 10.837193 6.080030 7.044098 22 C 6.074745 9.958456 11.634606 6.967572 7.955091 23 C 6.765589 10.226714 11.217386 6.773260 8.003440 24 C 6.297204 9.318022 9.912784 5.616400 7.143517 25 C 4.981809 7.997853 8.974260 4.478133 6.119562 26 C 5.266008 2.375623 3.626511 2.358306 3.022820 27 C 6.424584 3.625135 2.348262 2.648241 3.667494 28 C 7.594473 4.079165 1.343870 4.033971 4.687413 29 C 7.840894 3.617635 2.352110 4.947475 5.162540 30 C 6.927193 2.343956 3.609552 4.798194 4.724127 31 C 5.606862 1.355061 4.068234 3.686640 3.691419 32 H 7.989817 6.935891 6.850184 4.793046 3.124563 33 H 6.787564 3.435592 5.061877 4.297435 2.136527 34 H 4.110212 4.783090 5.739212 0.977187 3.230072 35 H 2.843673 2.290844 6.229623 3.356775 4.117445 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741828 11.366369 6.581585 7.293202 38 H 6.771749 10.820536 12.683031 7.988680 8.802953 39 H 7.122531 9.758336 9.752001 5.804453 7.472293 40 H 4.925499 7.378252 7.964814 3.630063 5.623251 41 H 6.562142 4.514155 2.590321 2.248488 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132077 43 H 7.368068 2.555185 4.509547 5.767774 5.454548 44 H 4.155994 2.315404 6.150323 3.361140 2.073027 45 H 3.492621 3.842519 6.773212 2.725881 2.042646 46 H 4.210569 4.652652 5.473500 2.625128 5.183273 47 H 3.465305 4.391187 6.574229 3.943026 5.961785 48 H 4.611166 3.470750 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432212 0.000000 9 N 9.180684 11.266001 7.633308 0.000000 10 C 1.321701 1.358178 5.732456 9.951093 0.000000 11 C 2.203915 1.321597 5.668706 11.343274 2.086470 12 C 2.432576 3.602784 3.376641 10.052655 3.471741 13 C 3.301284 4.418380 2.972956 10.017341 4.295529 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742098 6.940690 3.172762 10.364940 6.788753 16 C 4.705866 6.430170 1.304637 8.894602 5.979290 17 C 6.019006 8.034518 2.306626 7.760896 7.335294 18 C 5.233564 7.363957 1.378587 6.863107 6.539268 19 C 8.245625 10.389558 6.487468 1.163013 9.101149 20 C 5.623008 7.863525 2.462836 5.393642 6.844605 21 C 6.532185 8.787270 3.732539 4.832382 7.708863 22 C 7.258694 9.510343 4.877773 3.510083 8.326673 23 C 7.189266 9.399149 5.090238 2.592327 8.164225 24 C 6.370167 8.537804 4.251958 3.511639 7.347940 25 C 5.536009 7.732278 2.870936 4.834363 6.648141 26 C 4.037258 4.386130 4.430074 11.353619 4.670805 27 C 4.414894 4.498179 5.186818 11.521175 4.799507 28 C 5.503866 5.081555 6.536376 12.835304 5.652970 29 C 6.196291 5.542023 7.211426 13.926231 6.328025 30 C 5.934078 5.447012 6.692510 13.798060 6.230427 31 C 4.923374 4.889166 5.367316 12.578116 5.451632 32 H 2.100731 2.150797 6.350320 9.650673 1.081825 33 H 3.232730 2.148604 6.165631 12.289092 3.146427 34 H 3.241765 5.025669 1.920199 8.168919 4.381441 35 H 5.086012 6.137248 3.322344 10.949205 6.145972 36 H 6.887752 8.923055 3.350449 7.716745 8.187714 37 H 6.896477 9.106731 4.073181 5.635865 8.097486 38 H 8.087407 10.319550 5.836202 3.491699 9.123151 39 H 6.634103 8.687562 4.891992 3.494972 7.491781 40 H 5.129367 7.219069 2.524410 5.648661 6.218968 41 H 4.202772 4.560316 4.929563 10.713064 4.599600 42 H 7.145111 6.270100 8.284602 14.927879 7.155445 43 H 6.730305 6.118324 7.453595 14.711012 6.999426 44 H 3.259955 3.959148 4.090250 10.984731 4.117629 45 H 2.517234 4.185974 2.765748 9.229140 3.746814 46 H 5.642996 6.971452 2.991174 9.638867 6.673584 47 H 6.639226 7.929338 3.469875 10.543116 7.748052 48 H 6.090170 6.953725 4.180072 11.327870 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387395 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897251 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789186 4.818858 3.915598 4.673361 18 C 6.673988 4.387663 4.272270 3.671221 4.347378 19 C 10.380645 8.974898 8.933166 8.921608 9.263518 20 C 7.389527 5.369213 5.285664 4.934194 5.478726 21 C 8.377042 6.411822 6.530866 6.146939 6.769662 22 C 9.257474 7.492610 7.598034 7.345314 7.885370 23 C 9.261814 7.685199 7.633261 7.544548 7.934295 24 C 8.377608 6.841155 6.601969 6.599744 6.872357 25 C 7.400265 5.642008 5.346226 5.237601 5.562118 26 C 3.316560 2.517995 1.524987 2.537873 2.998596 27 C 3.738412 3.586335 2.534190 3.623004 3.665290 28 C 4.405980 4.728158 3.809514 4.770663 4.657432 29 C 4.714830 5.088307 4.354032 5.125969 5.096025 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591888 4.875287 5.920093 34 H 4.387210 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738531 2.169111 1.093521 2.154688 36 H 8.130624 5.747296 5.878158 4.951790 5.672470 37 H 8.617693 6.563668 6.822162 6.313205 7.047742 38 H 10.093567 8.353495 8.559690 8.276411 8.864256 39 H 8.628656 7.298803 6.943586 7.075684 7.214170 40 H 6.852793 5.155120 4.629931 4.613450 4.790146 41 H 4.023677 3.825700 2.725092 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176760 6.059783 43 H 5.028743 5.080240 4.700942 5.099463 5.349543 44 H 2.723955 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091359 2.177626 2.730557 4.176700 46 H 6.078967 4.224999 2.786267 2.169697 1.092385 47 H 6.849020 4.712089 3.515158 2.172001 1.093063 48 H 5.880950 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297916 6.766873 27 C 4.873189 7.238630 6.555015 10.530687 7.372203 28 C 6.128028 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917001 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771502 32 H 6.762816 7.931658 7.047673 8.894239 7.142133 33 H 5.733411 7.629116 7.224376 11.296849 8.087428 34 H 2.433856 4.184537 3.169449 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742229 2.729809 4.583454 2.163039 38 H 6.867092 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034318 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385065 5.144570 5.013274 9.890844 6.134808 45 H 2.553283 3.924047 3.538632 8.137549 4.485997 46 H 2.767199 4.798650 4.189570 8.574601 5.085538 47 H 2.690895 4.482727 4.394984 9.433023 5.580774 48 H 3.436289 5.707283 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081602 9.037362 7.929036 6.717920 27 C 8.704116 9.612669 9.368725 8.147021 7.061721 28 C 10.087425 10.996188 10.727833 9.484149 8.423177 29 C 10.850232 11.858676 11.716589 10.527368 9.385012 30 C 10.333488 11.441875 11.462634 10.367932 9.136649 31 C 8.979494 10.111669 10.193815 9.151513 7.888628 32 H 7.913710 8.364054 8.099004 7.338871 6.830121 33 H 9.102878 10.067583 10.128235 9.226193 8.169190 34 H 5.111070 6.005546 5.852686 4.735868 3.543505 35 H 6.804323 8.074476 8.403945 7.546633 6.171402 36 H 2.932412 4.252805 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255295 9.049232 8.674143 7.400713 6.416706 42 H 11.927482 12.924909 12.753910 11.544065 10.423577 43 H 11.064547 12.225137 12.328829 11.279846 10.015879 44 H 7.099242 8.258194 8.572066 7.795138 6.558497 45 H 5.426108 6.528212 6.829025 6.110363 4.919285 46 H 6.442519 7.429531 7.308335 6.150650 4.920405 47 H 6.778743 7.934584 8.089216 7.123598 5.811792 48 H 7.832749 8.935561 8.935737 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641977 5.633963 6.461298 7.226150 7.233162 33 H 3.159564 3.675709 4.089433 4.089954 3.621203 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764715 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342182 9.147971 10.518386 11.167568 10.526387 38 H 10.059774 10.636404 12.022198 12.855333 12.392435 39 H 8.152413 8.185660 9.468492 10.604077 10.586470 40 H 5.899035 6.126375 7.465017 8.475710 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929832 4.987090 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654137 4.734219 5.439200 5.222372 47 H 4.008189 4.727353 5.639128 5.959721 5.405589 48 H 2.666691 3.192150 3.927894 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119212 4.162229 0.000000 34 H 4.435809 5.012590 4.964651 0.000000 35 H 2.833297 7.123865 4.786844 3.481434 0.000000 36 H 7.858160 8.734131 8.552674 5.226872 5.206687 37 H 9.148979 8.367993 9.279047 5.639154 6.817559 38 H 11.046152 9.117416 10.907643 7.028892 8.943164 39 H 9.447332 7.395261 9.501437 5.023913 8.084838 40 H 7.130742 6.469597 7.582242 2.759450 5.630026 41 H 3.369485 5.291267 4.230522 3.170954 4.522796 42 H 3.390732 8.010143 4.857138 6.933382 6.064862 43 H 2.136296 8.022639 4.128640 6.557717 4.576866 44 H 2.807659 5.154800 2.684986 3.642346 2.563059 45 H 4.106987 4.595866 3.790692 2.555958 3.020456 46 H 4.248094 7.417256 6.255333 2.653778 3.062839 47 H 4.428316 8.595658 6.840209 3.884643 2.513979 48 H 3.064998 7.890095 5.743607 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305411 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809942 10.094670 7.337682 5.436640 42 H 11.095403 12.250698 13.926897 11.579330 9.493997 43 H 9.730045 11.174311 13.144511 11.550557 9.240089 44 H 6.035829 7.110408 9.065772 8.310221 6.115987 45 H 4.829712 5.526733 7.346553 6.682417 4.607623 46 H 5.809675 6.878669 8.454959 6.376968 4.040924 47 H 5.372871 6.965423 8.864075 7.541861 5.154627 48 H 6.703385 8.112800 9.924998 8.087716 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987247 4.531879 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896815 6.873348 5.984930 4.911371 4.822661 48 H 3.556671 5.131635 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497988941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000020 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2394 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000061 -0.000000037 2 9 0.000000232 0.000000679 0.000000377 3 9 0.000000095 0.000000819 0.000000160 4 8 -0.000000011 0.000000099 -0.000000177 5 7 0.000000250 0.000000069 0.000000460 6 7 0.000000246 -0.000000274 0.000000552 7 7 0.000000144 0.000000048 0.000000687 8 7 -0.000000151 -0.000000065 -0.000000250 9 7 -0.000000467 -0.000001447 -0.000000776 10 6 0.000000308 -0.000000444 0.000000562 11 6 0.000000352 0.000000106 0.000000682 12 6 0.000000296 0.000000083 0.000000296 13 6 0.000000154 0.000000334 0.000000180 14 6 0.000000044 0.000000215 -0.000000026 15 6 -0.000000154 0.000000531 -0.000000234 16 6 -0.000000075 0.000000050 -0.000000138 17 6 -0.000000111 -0.000000192 -0.000000345 18 6 -0.000000136 -0.000000382 -0.000000094 19 6 -0.000000299 -0.000001322 -0.000000607 20 6 -0.000000208 -0.000000517 -0.000000434 21 6 -0.000000224 -0.000000777 -0.000000467 22 6 -0.000000264 -0.000001002 -0.000000513 23 6 -0.000000370 -0.000001008 -0.000000544 24 6 -0.000000397 -0.000000768 -0.000000639 25 6 -0.000000243 -0.000000584 -0.000000413 26 6 0.000000176 0.000000512 0.000000172 27 6 0.000000142 0.000000505 0.000000138 28 6 0.000000118 0.000000769 0.000000182 29 6 0.000000264 0.000000983 0.000000340 30 6 0.000000223 0.000000928 0.000000462 31 6 0.000000083 0.000000753 0.000000234 32 1 0.000000331 -0.000000430 0.000000644 33 1 0.000000420 0.000000302 0.000000782 34 1 -0.000000085 -0.000000067 0.000000064 35 1 0.000000075 0.000000515 0.000000051 36 1 -0.000000157 -0.000000376 -0.000000250 37 1 -0.000000197 -0.000000762 -0.000000304 38 1 -0.000000290 -0.000001187 -0.000000480 39 1 -0.000000333 -0.000000829 -0.000000605 40 1 -0.000000233 -0.000000419 -0.000000444 41 1 0.000000006 0.000000419 0.000000058 42 1 0.000000258 0.000001134 0.000000415 43 1 0.000000295 0.000001078 0.000000513 44 1 0.000000227 0.000000217 0.000000430 45 1 0.000000097 -0.000000020 0.000000314 46 1 -0.000000146 0.000000420 -0.000000362 47 1 -0.000000157 0.000000545 -0.000000390 48 1 -0.000000072 0.000000697 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000036 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= 1.77D-11 DEPred=-8.90D-12 R=-1.99D+00 Trust test=-1.99D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00219 0.00261 0.00306 0.00395 0.00499 Eigenvalues --- 0.00812 0.00944 0.01313 0.01473 0.01639 Eigenvalues --- 0.01795 0.01917 0.02045 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02279 0.02294 0.02423 Eigenvalues --- 0.02476 0.02493 0.03107 0.04613 0.04723 Eigenvalues --- 0.04900 0.05164 0.05504 0.05558 0.05586 Eigenvalues --- 0.05846 0.06062 0.06206 0.06642 0.07333 Eigenvalues --- 0.07414 0.08451 0.08675 0.09849 0.12569 Eigenvalues --- 0.15093 0.15456 0.15740 0.15940 0.15965 Eigenvalues --- 0.15993 0.16002 0.16003 0.16009 0.16017 Eigenvalues --- 0.16028 0.16108 0.16219 0.16957 0.18670 Eigenvalues --- 0.19231 0.19385 0.20781 0.21811 0.22042 Eigenvalues --- 0.22294 0.22688 0.22990 0.23384 0.23707 Eigenvalues --- 0.23975 0.24470 0.24669 0.24830 0.24992 Eigenvalues --- 0.25057 0.25195 0.25800 0.26216 0.26967 Eigenvalues --- 0.27183 0.28755 0.29386 0.29955 0.31118 Eigenvalues --- 0.32528 0.33546 0.34444 0.34489 0.34532 Eigenvalues --- 0.34671 0.34695 0.34823 0.34916 0.35348 Eigenvalues --- 0.35414 0.35446 0.35460 0.35499 0.35526 Eigenvalues --- 0.35715 0.35968 0.36099 0.36492 0.36764 Eigenvalues --- 0.39321 0.40700 0.41036 0.42007 0.42330 Eigenvalues --- 0.43237 0.44316 0.45343 0.45641 0.46449 Eigenvalues --- 0.46764 0.46895 0.47149 0.47441 0.47566 Eigenvalues --- 0.47931 0.48334 0.49187 0.51303 0.52129 Eigenvalues --- 0.52666 0.53896 0.54218 0.56415 0.59306 Eigenvalues --- 0.64134 0.67886 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.83321821D-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= 2.18710455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 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2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 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0.00000 3.14088 D30 0.91814 0.00000 0.00000 0.00001 0.00001 0.91814 D31 3.03379 0.00000 0.00000 0.00001 0.00001 3.03379 D32 -1.13545 0.00000 0.00000 0.00001 0.00001 -1.13545 D33 3.04830 0.00000 0.00000 0.00001 0.00001 3.04831 D34 -1.11923 0.00000 0.00000 0.00001 0.00001 -1.11923 D35 0.99471 0.00000 0.00000 0.00000 0.00000 0.99472 D36 -1.14767 0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08192 -0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 -0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 0.00000 0.00000 1.01135 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 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0.00000 3.14088 D85 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11634 0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.269377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812770 2.790486 3 9 0 2.382341 9.359621 -0.049469 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208236 5.094551 6 7 0 2.114128 10.936097 5.958474 7 7 0 2.699023 12.629233 4.575610 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038409 11.812935 5.606689 11 6 0 1.479345 12.215174 4.279708 12 6 0 -0.110888 10.438685 5.110348 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115301 3.453921 16 6 0 -1.472843 7.893718 5.807506 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862869 7.032149 7.771471 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109509 6.367913 10.064138 22 6 0 0.820638 5.792468 10.914129 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266451 5.349243 9.015128 25 6 0 1.326677 5.924066 8.173672 26 6 0 0.066395 9.648061 2.726279 27 6 0 1.183173 9.291831 1.968386 28 6 0 1.294980 9.718864 0.653795 29 6 0 0.327568 10.500708 0.041346 30 6 0 -0.791196 10.863460 0.784798 31 6 0 -0.900686 10.436255 2.098350 32 1 0 3.989777 11.868480 6.118703 33 1 0 0.834721 12.611531 3.507640 34 1 0 0.911038 7.992841 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733152 7.070301 8.958603 37 1 0 -1.019375 6.782832 10.485360 38 1 0 0.631900 5.746194 11.981250 39 1 0 3.191835 4.951985 8.611899 40 1 0 1.515535 5.972938 7.107176 41 1 0 1.958838 8.682246 2.414587 42 1 0 0.449153 10.815771 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939876 11.090001 4.828559 45 1 0 -0.258179 10.114521 6.141991 46 1 0 -0.481609 6.497543 3.633674 47 1 0 -2.257021 6.511267 3.636144 48 1 0 -1.367280 7.422572 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611643 2.846699 0.000000 6 N 5.923761 5.196455 6.217121 3.090220 1.350354 7 N 7.629519 5.347563 5.672919 4.499332 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206471 5.860752 6.200105 4.067720 2.082461 11 C 6.598671 4.038828 5.264157 3.809659 1.346250 12 C 4.088239 3.016997 5.831319 2.422687 1.445478 13 C 4.036571 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935199 4.263673 17 C 1.715054 6.341176 9.529458 4.983078 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171818 20 C 3.983391 7.641375 9.480796 4.757584 6.050834 21 C 4.700281 8.732042 10.837189 6.080022 7.044082 22 C 6.074745 9.958446 11.634602 6.967566 7.955078 23 C 6.765588 10.226710 11.217388 6.773259 8.003441 24 C 6.297203 9.318025 9.912794 5.616406 7.143533 25 C 4.981807 7.997857 8.974269 4.478141 6.119580 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687410 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724122 31 C 5.606860 1.355062 4.068234 3.686641 3.691415 32 H 7.989828 6.935881 6.850151 4.793046 3.124563 33 H 6.787549 3.435583 5.061924 4.297464 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424573 8.741811 11.366359 6.581573 7.293173 38 H 6.771749 10.820522 12.683023 7.988670 8.802931 39 H 7.122529 9.758344 9.752016 5.804465 7.472321 40 H 4.925497 7.378263 7.964831 3.630081 5.623286 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155984 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842523 6.773211 2.725881 2.042647 46 H 4.210572 4.652651 5.473503 2.625123 5.183274 47 H 3.465310 4.391187 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432222 0.000000 9 N 9.180689 11.266018 7.633308 0.000000 10 C 1.321701 1.358179 5.732465 9.951109 0.000000 11 C 2.203915 1.321597 5.668712 11.343283 2.086470 12 C 2.432577 3.602783 3.376638 10.052648 3.471741 13 C 3.301277 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979297 17 C 6.019016 8.034518 2.306626 7.760895 7.335302 18 C 5.233572 7.363963 1.378587 6.863107 6.539278 19 C 8.245631 10.389574 6.487468 1.163013 9.101164 20 C 5.623016 7.863534 2.462835 5.393642 6.844617 21 C 6.532178 8.787259 3.732537 4.832382 7.708859 22 C 7.258688 9.510337 4.877771 3.510083 8.326671 23 C 7.189272 9.399163 5.090238 2.592327 8.164240 24 C 6.370187 8.537839 4.251959 3.511639 7.347972 25 C 5.536031 7.732312 2.870938 4.834363 6.648173 26 C 4.037243 4.386131 4.430074 11.353618 4.670794 27 C 4.414872 4.498186 5.186820 11.521175 4.799492 28 C 5.503842 5.081558 6.536378 12.835305 5.652950 29 C 6.196270 5.542019 7.211426 13.926231 6.328005 30 C 5.934063 5.447003 6.692510 13.798058 6.230410 31 C 4.923362 4.889159 5.367315 12.578115 5.451620 32 H 2.100731 2.150797 6.350332 9.650695 1.081825 33 H 3.232730 2.148603 6.165635 12.289099 3.146427 34 H 3.241762 5.025686 1.920200 8.168917 4.381448 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887763 8.923054 3.350449 7.716743 8.187724 37 H 6.896459 9.106703 4.073176 5.635865 8.097467 38 H 8.087393 10.319531 5.836199 3.491699 9.123139 39 H 6.634133 8.687614 4.891995 3.494971 7.491827 40 H 5.129403 7.219123 2.524414 5.648661 6.219017 41 H 4.202748 4.560329 4.929565 10.713065 4.599587 42 H 7.145089 6.270093 8.284602 14.927880 7.155422 43 H 6.730291 6.118311 7.453594 14.711011 6.999409 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517242 4.185974 2.765744 9.229131 3.746819 46 H 5.642987 6.971463 2.991175 9.638868 6.673583 47 H 6.639223 7.929343 3.469875 10.543117 7.748052 48 H 6.090161 6.953730 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387404 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212306 4.789180 4.818857 3.915598 4.673363 18 C 6.673988 4.387657 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377025 6.411803 6.530856 6.146936 6.769666 22 C 9.257461 7.492592 7.598026 7.345311 7.885373 23 C 9.261821 7.685192 7.633259 7.544547 7.934295 24 C 8.377634 6.841160 6.601973 6.599745 6.872355 25 C 7.400291 5.642014 5.346232 5.237603 5.562116 26 C 3.316570 2.517995 1.524988 2.537874 2.998597 27 C 3.738430 3.586334 2.534190 3.623005 3.665292 28 C 4.405996 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096027 30 C 4.381424 4.399277 3.851600 4.424444 4.636972 31 C 3.686112 3.113827 2.564739 3.127634 3.616817 32 H 3.131193 4.458312 5.221127 6.633467 7.639456 33 H 1.081077 2.860788 3.591904 4.875293 5.920108 34 H 4.387227 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130616 5.747290 5.878157 4.951790 5.672474 37 H 8.617660 6.563639 6.822146 6.313200 7.047747 38 H 10.093543 8.353472 8.559677 8.276407 8.864260 39 H 8.628697 7.298816 6.943595 7.075686 7.214166 40 H 6.852838 5.155140 4.629946 4.613454 4.790141 41 H 4.023700 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059786 43 H 5.028738 5.080241 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815839 4.227069 45 H 3.301490 1.091359 2.177626 2.730559 4.176700 46 H 6.078980 4.224997 2.786266 2.169696 1.092385 47 H 6.849026 4.712088 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737740 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931673 7.047688 8.894260 7.142151 33 H 5.733410 7.629102 7.224372 11.296855 8.087427 34 H 2.433857 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877078 44 H 3.385058 5.144558 5.013264 9.890834 6.134798 45 H 2.553283 3.924042 3.538625 8.137539 4.485988 46 H 2.767200 4.798654 4.189573 8.574602 5.085540 47 H 2.690895 4.482731 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081595 9.037361 7.929042 6.717926 27 C 8.704110 9.612663 9.368725 8.147029 7.061729 28 C 10.087419 10.996183 10.727835 9.484157 8.423185 29 C 10.850225 11.858670 11.716589 10.527375 9.385020 30 C 10.333479 11.441867 11.462632 10.367938 9.136655 31 C 8.979485 10.111660 10.193813 9.151517 7.888633 32 H 7.913712 8.364058 8.099024 7.338909 6.830157 33 H 9.102856 10.067566 10.128240 9.226218 8.169214 34 H 5.111063 6.005540 5.852684 4.735873 3.543512 35 H 6.804319 8.074473 8.403944 7.546634 6.171403 36 H 2.932416 4.252807 5.275469 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674144 7.400721 6.416716 42 H 11.927475 12.924903 12.753910 11.544073 10.423585 43 H 11.064537 12.225129 12.328826 11.279850 10.015884 44 H 7.099219 8.258173 8.572055 7.795139 6.558500 45 H 5.426086 6.528192 6.829015 6.110364 4.919289 46 H 6.442525 7.429536 7.308337 6.150648 4.920402 47 H 6.778751 7.934590 8.089217 7.123593 5.811786 48 H 7.832751 8.935563 8.935738 7.822560 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641962 5.633940 6.461270 7.226122 7.233140 33 H 3.159589 3.675749 4.089474 4.089984 3.621219 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342168 9.147958 10.518374 11.167555 10.526372 38 H 10.059763 10.636395 12.022189 12.855322 12.392423 39 H 8.152424 8.185674 9.468506 10.604090 10.586481 40 H 5.899050 6.126392 7.465034 8.475725 8.319295 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654138 4.734222 5.439202 5.222372 47 H 4.008190 4.727355 5.639131 5.959724 5.405590 48 H 2.666692 3.192153 3.927897 4.235061 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490850 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012594 4.964672 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734147 8.552657 5.226872 5.206688 37 H 9.148963 8.367981 9.279007 5.639142 6.817553 38 H 11.046140 9.117410 10.907614 7.028883 8.943160 39 H 9.447342 7.395312 9.501478 5.023923 8.084841 40 H 7.130754 6.469649 7.582287 2.759469 5.630030 41 H 3.369485 5.291245 4.230565 3.170955 4.522796 42 H 3.390732 8.010112 4.857168 6.933383 6.064861 43 H 2.136295 8.022618 4.128645 6.557717 4.576864 44 H 2.807661 5.154801 2.684972 3.642343 2.563055 45 H 4.106989 4.595873 3.790685 2.555955 3.020460 46 H 4.248094 7.417252 6.255354 2.653776 3.062839 47 H 4.428317 8.595657 6.840219 3.884643 2.513980 48 H 3.064999 7.890087 5.743627 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809932 10.094662 7.337697 5.436658 42 H 11.095403 12.250685 13.926887 11.579343 9.494012 43 H 9.730043 11.174295 13.144498 11.550567 9.240101 44 H 6.035817 7.110374 9.065745 8.310231 6.116001 45 H 4.829707 5.526701 7.346527 6.682427 4.607641 46 H 5.809679 6.878676 8.454966 6.376963 4.040917 47 H 5.372875 6.965434 8.864084 7.541852 5.154614 48 H 6.703387 8.112803 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531882 0.000000 45 H 4.567287 7.200093 6.086208 1.772392 0.000000 46 H 3.494979 6.393855 6.057147 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911368 4.822663 48 H 3.556674 5.131638 4.543203 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496616437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000018 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 434. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 434. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 0.000000081 -0.000000147 2 9 0.000000236 0.000000687 0.000000385 3 9 0.000000137 0.000000789 0.000000151 4 8 0.000000008 0.000000116 0.000000046 5 7 0.000000284 -0.000000062 0.000000575 6 7 0.000000148 -0.000000163 0.000000370 7 7 0.000000546 -0.000000043 0.000000731 8 7 -0.000000134 -0.000000111 -0.000000202 9 7 -0.000000467 -0.000001449 -0.000000778 10 6 0.000000229 -0.000000264 0.000000666 11 6 0.000000289 0.000000054 0.000000653 12 6 0.000000149 0.000000126 0.000000352 13 6 0.000000019 0.000000236 0.000000065 14 6 -0.000000035 0.000000380 -0.000000055 15 6 -0.000000099 0.000000515 -0.000000276 16 6 -0.000000025 0.000000088 -0.000000084 17 6 -0.000000137 -0.000000259 -0.000000184 18 6 -0.000000105 -0.000000274 -0.000000389 19 6 -0.000000189 -0.000001382 -0.000000488 20 6 -0.000000216 -0.000000566 -0.000000373 21 6 -0.000000233 -0.000000788 -0.000000379 22 6 -0.000000438 -0.000000960 -0.000000430 23 6 -0.000000370 -0.000001002 -0.000000646 24 6 -0.000000251 -0.000000805 -0.000000656 25 6 -0.000000299 -0.000000525 -0.000000486 26 6 0.000000108 0.000000509 0.000000186 27 6 0.000000038 0.000000571 0.000000184 28 6 0.000000152 0.000000767 0.000000243 29 6 0.000000203 0.000000964 0.000000340 30 6 0.000000214 0.000000944 0.000000429 31 6 0.000000251 0.000000671 0.000000381 32 1 0.000000280 -0.000000434 0.000000613 33 1 0.000000360 0.000000317 0.000000692 34 1 -0.000000034 -0.000000012 -0.000000133 35 1 0.000000052 0.000000439 0.000000072 36 1 -0.000000176 -0.000000340 -0.000000291 37 1 -0.000000183 -0.000000806 -0.000000320 38 1 -0.000000290 -0.000001212 -0.000000474 39 1 -0.000000309 -0.000000815 -0.000000615 40 1 -0.000000224 -0.000000392 -0.000000429 41 1 0.000000044 0.000000393 0.000000030 42 1 0.000000248 0.000001146 0.000000397 43 1 0.000000301 0.000001085 0.000000502 44 1 0.000000234 0.000000233 0.000000474 45 1 0.000000158 -0.000000087 0.000000241 46 1 -0.000000177 0.000000392 -0.000000370 47 1 -0.000000167 0.000000558 -0.000000377 48 1 -0.000000079 0.000000691 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000036 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= 1.64D-11 DEPred=-7.27D-12 R=-2.25D+00 Trust test=-2.25D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 Eigenvalues --- 0.00214 0.00243 0.00317 0.00392 0.00552 Eigenvalues --- 0.00805 0.00943 0.01311 0.01479 0.01641 Eigenvalues --- 0.01795 0.01917 0.02044 0.02067 0.02081 Eigenvalues --- 0.02129 0.02142 0.02155 0.02175 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02266 0.02281 0.02291 0.02424 Eigenvalues --- 0.02476 0.02495 0.03111 0.04618 0.04721 Eigenvalues --- 0.04913 0.05171 0.05502 0.05549 0.05586 Eigenvalues --- 0.05926 0.06032 0.06202 0.06645 0.07298 Eigenvalues --- 0.07387 0.08458 0.08658 0.09852 0.12597 Eigenvalues --- 0.15119 0.15485 0.15697 0.15939 0.15967 Eigenvalues --- 0.15992 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16031 0.16106 0.16225 0.16969 0.18601 Eigenvalues --- 0.19288 0.19379 0.20812 0.21837 0.22039 Eigenvalues --- 0.22235 0.22669 0.22989 0.23385 0.23717 Eigenvalues --- 0.23971 0.24477 0.24673 0.24833 0.24989 Eigenvalues --- 0.25052 0.25199 0.25804 0.26208 0.27004 Eigenvalues --- 0.27186 0.28750 0.29384 0.29960 0.31155 Eigenvalues --- 0.32513 0.33471 0.34446 0.34498 0.34534 Eigenvalues --- 0.34696 0.34705 0.34852 0.34934 0.35349 Eigenvalues --- 0.35414 0.35448 0.35461 0.35499 0.35526 Eigenvalues --- 0.35716 0.35971 0.36107 0.36539 0.36682 Eigenvalues --- 0.39325 0.40608 0.41148 0.42128 0.42331 Eigenvalues --- 0.43242 0.44223 0.45347 0.45622 0.46462 Eigenvalues --- 0.46753 0.46850 0.47088 0.47436 0.47570 Eigenvalues --- 0.47928 0.48308 0.49293 0.51246 0.52154 Eigenvalues --- 0.52582 0.53852 0.54240 0.56381 0.59345 Eigenvalues --- 0.64256 0.67987 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.43714853D-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= 2.14235984D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26631 D6 -0.83813 -0.00000 0.00000 0.00001 0.00001 -0.83812 D7 -2.93648 -0.00000 0.00000 0.00001 0.00001 -2.93647 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00002 -0.00002 -1.56634 D15 2.57044 -0.00000 0.00000 -0.00003 -0.00003 2.57042 D16 0.53114 -0.00000 0.00000 -0.00003 -0.00003 0.53111 D17 1.54007 -0.00000 0.00000 -0.00003 -0.00003 1.54004 D18 -0.60636 -0.00000 0.00000 -0.00003 -0.00003 -0.60639 D19 -2.64566 -0.00000 0.00000 -0.00003 -0.00003 -2.64569 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14088 -0.00000 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0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.218387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977468 6.695200 2 9 0 -2.003129 10.812774 2.790484 3 9 0 2.382331 9.359608 -0.049473 4 8 0 1.084526 8.430861 4.470820 5 7 0 1.112614 11.208237 5.094551 6 7 0 2.114111 10.936111 5.958499 7 7 0 2.699050 12.629206 4.575604 8 7 0 -0.487527 7.380564 6.491539 9 7 0 3.764025 4.202897 11.977351 10 6 0 3.038407 11.812932 5.606712 11 6 0 1.479374 12.215151 4.279688 12 6 0 -0.110890 10.438695 5.110344 13 6 0 -0.054234 9.196524 4.177880 14 6 0 -1.351268 8.341299 4.376555 15 6 0 -1.364432 7.115306 3.453926 16 6 0 -1.472843 7.893725 5.807509 17 6 0 -2.182967 7.278228 8.052159 18 6 0 -0.862868 7.032153 7.771472 19 6 0 2.980638 4.685574 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109520 6.367884 10.064135 22 6 0 0.820627 5.792439 10.914125 23 6 0 2.016766 5.277908 10.392549 24 6 0 2.266467 5.349273 9.015130 25 6 0 1.326692 5.924097 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183166 9.291828 1.968384 28 6 0 1.294973 9.718856 0.653791 29 6 0 0.327560 10.500700 0.041342 30 6 0 -0.791201 10.863457 0.784794 31 6 0 -0.900689 10.436256 2.098347 32 1 0 3.989766 11.868481 6.118743 33 1 0 0.834769 12.611493 3.507598 34 1 0 0.911036 7.992849 5.326940 35 1 0 -2.211548 8.973729 4.140464 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019397 6.782779 10.485356 38 1 0 0.631878 5.746141 11.981243 39 1 0 3.191862 4.952038 8.611902 40 1 0 1.515560 5.972992 7.107182 41 1 0 1.958832 8.682243 2.414586 42 1 0 0.449145 10.815760 -0.988882 43 1 0 -1.580380 11.473008 0.358541 44 1 0 -0.939874 11.090014 4.828551 45 1 0 -0.258186 10.114534 6.141987 46 1 0 -0.481614 6.497547 3.633679 47 1 0 -2.257027 6.511274 3.636151 48 1 0 -1.367285 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442847 3.895250 5.611647 2.846690 0.000000 6 N 5.923749 5.196461 6.217156 3.090229 1.350354 7 N 7.629523 5.347576 5.672911 4.499308 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377568 9 N 9.350107 12.702326 13.158466 9.022384 10.172399 10 C 7.206463 5.860763 6.200134 4.067716 2.082461 11 C 6.598682 4.038839 5.264132 3.809630 1.346250 12 C 4.088244 3.016994 5.831320 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716194 3.810428 5.599011 2.960094 5.057617 16 C 1.738015 4.231370 7.163478 2.935199 4.263671 17 C 1.715054 6.341181 9.529455 4.983077 5.920580 18 C 2.543572 6.356378 8.781546 4.079587 5.339299 19 C 8.190033 11.585163 12.257487 7.987352 9.171818 20 C 3.983392 7.641380 9.480793 4.757585 6.050834 21 C 4.700281 8.732056 10.837195 6.080032 7.044104 22 C 6.074745 9.958459 11.634607 6.967575 7.955097 23 C 6.765589 10.226715 11.217385 6.773261 8.003441 24 C 6.297204 9.318021 9.912782 5.616398 7.143513 25 C 4.981809 7.997851 8.974257 4.478131 6.119557 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033971 4.687415 29 C 7.840894 3.617635 2.352110 4.947475 5.162542 30 C 6.927193 2.343956 3.609553 4.798193 4.724129 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989814 6.935893 6.850196 4.793047 3.124563 33 H 6.787569 3.435594 5.061863 4.297425 2.136527 34 H 4.110211 4.783089 5.739212 0.977187 3.230071 35 H 2.843673 2.290845 6.229623 3.356776 4.117446 36 H 2.449403 7.251534 10.609173 6.046983 6.844219 37 H 4.424573 8.741834 11.366373 6.581589 7.293212 38 H 6.771749 10.820540 12.683034 7.988684 8.802961 39 H 7.122531 9.758333 9.751996 5.804450 7.472286 40 H 4.925500 7.378249 7.964808 3.630058 5.623241 41 H 6.562142 4.514155 2.590320 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132079 43 H 7.368069 2.555185 4.509547 5.767774 5.454550 44 H 4.155997 2.315403 6.150323 3.361140 2.073027 45 H 3.492622 3.842517 6.773213 2.725881 2.042646 46 H 4.210568 4.652652 5.473498 2.625129 5.183272 47 H 3.465304 4.391187 6.574228 3.943027 5.961784 48 H 4.611165 3.470750 4.882385 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432210 0.000000 9 N 9.180685 11.265998 7.633309 0.000000 10 C 1.321701 1.358179 5.732453 9.951091 0.000000 11 C 2.203915 1.321597 5.668704 11.343274 2.086470 12 C 2.432576 3.602784 3.376643 10.052658 3.471741 13 C 3.301286 4.418378 2.972956 10.017343 4.295530 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742100 6.940688 3.172762 10.364940 6.788754 16 C 4.705864 6.430168 1.304637 8.894603 5.979288 17 C 6.019003 8.034518 2.306626 7.760896 7.335291 18 C 5.233562 7.363955 1.378586 6.863108 6.539265 19 C 8.245626 10.389555 6.487469 1.163013 9.101146 20 C 5.623007 7.863523 2.462836 5.393643 6.844602 21 C 6.532188 8.787274 3.732540 4.832383 7.708866 22 C 7.258698 9.510347 4.877774 3.510084 8.326675 23 C 7.189265 9.399146 5.090239 2.592328 8.164223 24 C 6.370162 8.537795 4.251957 3.511639 7.347932 25 C 5.536003 7.732269 2.870936 4.834364 6.648132 26 C 4.037263 4.386129 4.430074 11.353620 4.670808 27 C 4.414901 4.498177 5.186818 11.521175 4.799512 28 C 5.503874 5.081554 6.536376 12.835304 5.652977 29 C 6.196298 5.542025 7.211425 13.926232 6.328032 30 C 5.934083 5.447015 6.692510 13.798061 6.230433 31 C 4.923378 4.889167 5.367317 12.578118 5.451636 32 H 2.100731 2.150797 6.350317 9.650670 1.081825 33 H 3.232730 2.148604 6.165630 12.289091 3.146427 34 H 3.241766 5.025665 1.920198 8.168920 4.381440 35 H 5.086012 6.137249 3.322344 10.949206 6.145973 36 H 6.887749 8.923056 3.350449 7.716746 8.187712 37 H 6.896484 9.106741 4.073182 5.635865 8.097493 38 H 8.087413 10.319558 5.836202 3.491699 9.123157 39 H 6.634096 8.687547 4.891992 3.494972 7.491768 40 H 5.129356 7.219053 2.524408 5.648662 6.218953 41 H 4.202780 4.560312 4.929562 10.713064 4.599606 42 H 7.145118 6.270102 8.284601 14.927880 7.155452 43 H 6.730309 6.118328 7.453595 14.711014 6.999431 44 H 3.259954 3.959150 4.090252 10.984735 4.117629 45 H 2.517231 4.185974 2.765750 9.229145 3.746813 46 H 5.642999 6.971449 2.991173 9.638866 6.673585 47 H 6.639227 7.929336 3.469875 10.543116 7.748052 48 H 6.090173 6.953723 4.180072 11.327870 6.995308 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387392 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897248 3.919184 2.563630 1.534430 0.000000 16 C 5.452022 2.969482 2.522980 1.504239 2.481339 17 C 7.212314 4.789188 4.818858 3.915598 4.673359 18 C 6.673988 4.387665 4.272270 3.671221 4.347377 19 C 10.380645 8.974901 8.933168 8.921609 9.263518 20 C 7.389527 5.369216 5.285665 4.934194 5.478726 21 C 8.377048 6.411829 6.530869 6.146940 6.769661 22 C 9.257479 7.492616 7.598037 7.345314 7.885368 23 C 9.261814 7.685202 7.633263 7.544548 7.934294 24 C 8.377601 6.841155 6.601968 6.599743 6.872357 25 C 7.400257 5.642006 5.346224 5.237601 5.562119 26 C 3.316557 2.517995 1.524987 2.537873 2.998596 27 C 3.738406 3.586335 2.534190 3.623003 3.665289 28 C 4.405976 4.728158 3.809514 4.770663 4.657431 29 C 4.714827 5.088307 4.354032 5.125968 5.096024 30 C 4.381423 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221134 6.633467 7.639461 33 H 1.081077 2.860790 3.591883 4.875285 5.920088 34 H 4.387205 2.659588 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154687 36 H 8.130627 5.747298 5.878159 4.951789 5.672469 37 H 8.617705 6.563678 6.822167 6.313207 7.047740 38 H 10.093576 8.353503 8.559694 8.276412 8.864254 39 H 8.628644 7.298800 6.943583 7.075683 7.214171 40 H 6.852779 5.155115 4.629927 4.613449 4.790148 41 H 4.023671 3.825701 2.725092 3.862943 3.818324 42 H 5.547748 6.136479 5.437899 6.176759 6.059782 43 H 5.028744 5.080240 4.700942 5.099463 5.349543 44 H 2.723957 1.091256 2.189301 2.815845 4.227074 45 H 3.301494 1.091358 2.177625 2.730557 4.176699 46 H 6.078963 4.225000 2.786268 2.169697 1.092385 47 H 6.849017 4.712089 3.515158 2.172001 1.093063 48 H 5.880947 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425028 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297918 6.766873 27 C 4.873188 7.238629 6.555015 10.530687 7.372202 28 C 6.128027 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737742 9.099773 31 C 4.533178 6.860412 6.616169 11.497048 7.771503 32 H 6.762813 7.931654 7.047669 8.894235 7.142129 33 H 5.733411 7.629121 7.224378 11.296848 8.087429 34 H 2.433855 4.184537 3.169449 7.105951 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583455 2.163039 38 H 6.867092 5.070340 4.648684 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687010 4.593497 2.152080 41 H 4.889794 7.134983 6.275429 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783567 8.671076 13.632543 9.877081 44 H 3.385067 5.144574 5.013278 9.890848 6.134812 45 H 2.553284 3.924050 3.538635 8.137553 4.486000 46 H 2.767199 4.798649 4.189569 8.574600 5.085537 47 H 2.690894 4.482726 4.394983 9.433023 5.580773 48 H 3.436289 5.707282 5.403939 10.242490 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081605 9.037363 7.929034 6.717918 27 C 8.704118 9.612671 9.368725 8.147019 7.061718 28 C 10.087427 10.996190 10.727833 9.484147 8.423174 29 C 10.850235 11.858678 11.716589 10.527366 9.385010 30 C 10.333491 11.441877 11.462635 10.367931 9.136647 31 C 8.979497 10.111672 10.193816 9.151511 7.888626 32 H 7.913711 8.364055 8.099000 7.338861 6.830111 33 H 9.102885 10.067589 10.128235 9.226186 8.169182 34 H 5.111072 6.005549 5.852687 4.735867 3.543503 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255297 9.049234 8.674143 7.400710 6.416704 42 H 11.927485 12.924911 12.753910 11.544063 10.423575 43 H 11.064550 12.225140 12.328829 11.279845 10.015878 44 H 7.099249 8.258201 8.572069 7.795138 6.558497 45 H 5.426116 6.528219 6.829029 6.110363 4.919284 46 H 6.442517 7.429529 7.308334 6.150651 4.920405 47 H 6.778740 7.934581 8.089216 7.123599 5.811794 48 H 7.832748 8.935560 8.935736 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641982 5.633971 6.461308 7.226160 7.233169 33 H 3.159556 3.675696 4.089420 4.089944 3.621197 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764715 4.042673 5.000779 5.057817 4.104751 36 H 7.302341 8.314801 9.602633 10.032605 9.217938 37 H 8.342187 9.147974 10.518390 11.167573 10.526392 38 H 10.059778 10.636407 12.022201 12.855337 12.392439 39 H 8.152410 8.185656 9.468488 10.604074 10.586467 40 H 5.899030 6.126370 7.465012 8.475706 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929832 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324068 3.654136 4.734218 5.439199 5.222371 47 H 4.008188 4.727352 5.639127 5.959720 5.405588 48 H 2.666690 3.192149 3.927893 4.235057 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490871 0.000000 33 H 3.119208 4.162229 0.000000 34 H 4.435808 5.012589 4.964645 0.000000 35 H 2.833298 7.123866 4.786846 3.481433 0.000000 36 H 7.858161 8.734126 8.552680 5.226872 5.206686 37 H 9.148984 8.367998 9.279061 5.639158 6.817561 38 H 11.046156 9.117420 10.907653 7.028895 8.943165 39 H 9.447329 7.395247 9.501424 5.023910 8.084837 40 H 7.130737 6.469582 7.582228 2.759445 5.630024 41 H 3.369485 5.291275 4.230509 3.170954 4.522796 42 H 3.390732 8.010154 4.857129 6.933381 6.064862 43 H 2.136296 8.022646 4.128638 6.557716 4.576867 44 H 2.807659 5.154799 2.684991 3.642347 2.563060 45 H 4.106986 4.595864 3.790694 2.555958 3.020455 46 H 4.248094 7.417258 6.255326 2.653778 3.062839 47 H 4.428316 8.595659 6.840205 3.884643 2.513979 48 H 3.064998 7.890099 5.743601 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305412 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809946 10.094673 7.337678 5.436634 42 H 11.095403 12.250702 13.926901 11.579326 9.493993 43 H 9.730046 11.174316 13.144516 11.550554 9.240085 44 H 6.035833 7.110418 9.065781 8.310219 6.115982 45 H 4.829714 5.526744 7.346563 6.682415 4.607618 46 H 5.809673 6.878666 8.454957 6.376969 4.040927 47 H 5.372869 6.965418 8.864071 7.541863 5.154631 48 H 6.703383 8.112799 9.924997 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987246 4.531878 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494976 6.393852 6.057147 4.767440 4.407280 47 H 4.896814 6.873346 5.984930 4.911372 4.822661 48 H 3.556670 5.131634 4.543201 4.416434 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497903540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000024 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2044 1042. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3527 3449. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000027 0.000000027 0.000000056 2 9 0.000000193 0.000000690 0.000000396 3 9 0.000000063 0.000000833 0.000000180 4 8 0.000000019 0.000000082 -0.000000278 5 7 0.000000076 -0.000000022 0.000000446 6 7 0.000000342 -0.000000271 0.000000661 7 7 0.000000121 -0.000000022 0.000000816 8 7 -0.000000072 -0.000000064 -0.000000295 9 7 -0.000000471 -0.000001443 -0.000000780 10 6 0.000000342 -0.000000370 0.000000393 11 6 0.000000482 0.000000194 0.000000690 12 6 0.000000337 0.000000060 0.000000263 13 6 0.000000195 0.000000359 0.000000234 14 6 0.000000081 0.000000149 -0.000000046 15 6 -0.000000176 0.000000540 -0.000000214 16 6 -0.000000134 0.000000060 -0.000000192 17 6 -0.000000152 -0.000000160 -0.000000396 18 6 -0.000000240 -0.000000405 0.000000045 19 6 -0.000000395 -0.000001264 -0.000000700 20 6 -0.000000192 -0.000000511 -0.000000423 21 6 -0.000000223 -0.000000782 -0.000000485 22 6 -0.000000167 -0.000001042 -0.000000562 23 6 -0.000000353 -0.000001021 -0.000000490 24 6 -0.000000422 -0.000000768 -0.000000555 25 6 -0.000000221 -0.000000593 -0.000000394 26 6 0.000000185 0.000000515 0.000000178 27 6 0.000000205 0.000000482 0.000000081 28 6 0.000000070 0.000000804 0.000000131 29 6 0.000000294 0.000000969 0.000000381 30 6 0.000000274 0.000000907 0.000000440 31 6 0.000000033 0.000000793 0.000000143 32 1 0.000000276 -0.000000445 0.000000624 33 1 0.000000388 0.000000312 0.000000759 34 1 -0.000000116 -0.000000088 0.000000153 35 1 0.000000074 0.000000555 0.000000046 36 1 -0.000000127 -0.000000377 -0.000000277 37 1 -0.000000191 -0.000000755 -0.000000302 38 1 -0.000000288 -0.000001180 -0.000000490 39 1 -0.000000341 -0.000000830 -0.000000601 40 1 -0.000000231 -0.000000426 -0.000000468 41 1 0.000000004 0.000000417 0.000000081 42 1 0.000000259 0.000001126 0.000000439 43 1 0.000000292 0.000001075 0.000000522 44 1 0.000000214 0.000000227 0.000000410 45 1 0.000000074 -0.000000012 0.000000366 46 1 -0.000000127 0.000000426 -0.000000356 47 1 -0.000000155 0.000000543 -0.000000390 48 1 -0.000000070 0.000000706 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000053 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= 9.09D-13 DEPred=-1.22D-11 R=-7.46D-02 Trust test=-7.46D-02 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 Eigenvalues --- 0.00216 0.00262 0.00305 0.00394 0.00497 Eigenvalues --- 0.00813 0.00945 0.01314 0.01471 0.01639 Eigenvalues --- 0.01795 0.01918 0.02044 0.02067 0.02079 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02280 0.02294 0.02422 Eigenvalues --- 0.02478 0.02493 0.03114 0.04613 0.04721 Eigenvalues --- 0.04898 0.05166 0.05502 0.05558 0.05585 Eigenvalues --- 0.05836 0.06064 0.06211 0.06643 0.07335 Eigenvalues --- 0.07427 0.08456 0.08670 0.09849 0.12568 Eigenvalues --- 0.15094 0.15460 0.15752 0.15940 0.15965 Eigenvalues --- 0.15992 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16029 0.16107 0.16220 0.16971 0.18674 Eigenvalues --- 0.19246 0.19403 0.20776 0.21815 0.22043 Eigenvalues --- 0.22291 0.22687 0.22991 0.23381 0.23718 Eigenvalues --- 0.23965 0.24479 0.24671 0.24831 0.24992 Eigenvalues --- 0.25057 0.25197 0.25799 0.26219 0.26972 Eigenvalues --- 0.27188 0.28763 0.29388 0.29965 0.31127 Eigenvalues --- 0.32556 0.33545 0.34441 0.34494 0.34530 Eigenvalues --- 0.34648 0.34704 0.34828 0.34934 0.35348 Eigenvalues --- 0.35414 0.35450 0.35462 0.35500 0.35527 Eigenvalues --- 0.35715 0.35971 0.36104 0.36474 0.36754 Eigenvalues --- 0.39280 0.40639 0.41077 0.42073 0.42334 Eigenvalues --- 0.43259 0.44325 0.45330 0.45636 0.46494 Eigenvalues --- 0.46762 0.46891 0.47150 0.47435 0.47568 Eigenvalues --- 0.47930 0.48324 0.49234 0.51246 0.52132 Eigenvalues --- 0.52708 0.53907 0.54239 0.56428 0.59288 Eigenvalues --- 0.64096 0.68009 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.85054151D-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= 2.16270723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 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D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.490442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977463 6.695196 2 9 0 -2.003127 10.812769 2.790486 3 9 0 2.382341 9.359622 -0.049468 4 8 0 1.084528 8.430850 4.470817 5 7 0 1.112611 11.208235 5.094552 6 7 0 2.114129 10.936096 5.958472 7 7 0 2.699022 12.629235 4.575611 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038409 11.812935 5.606688 11 6 0 1.479343 12.215175 4.279709 12 6 0 -0.110888 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115300 3.453921 16 6 0 -1.472843 7.893717 5.807505 17 6 0 -2.182968 7.278226 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109508 6.367915 10.064138 22 6 0 0.820639 5.792471 10.914130 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266449 5.349240 9.015128 25 6 0 1.326675 5.924064 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291831 1.968386 28 6 0 1.294981 9.718864 0.653795 29 6 0 0.327568 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989778 11.868480 6.118701 33 1 0 0.834718 12.611533 3.507643 34 1 0 0.911039 7.992840 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733153 7.070300 8.958603 37 1 0 -1.019372 6.782837 10.485360 38 1 0 0.631902 5.746199 11.981251 39 1 0 3.191833 4.951980 8.611898 40 1 0 1.515533 5.972933 7.107175 41 1 0 1.958839 8.682246 2.414588 42 1 0 0.449154 10.815772 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939876 11.090000 4.828560 45 1 0 -0.258179 10.114520 6.141991 46 1 0 -0.481608 6.497543 3.633674 47 1 0 -2.257021 6.511266 3.636144 48 1 0 -1.367279 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846700 0.000000 6 N 5.923762 5.196455 6.217118 3.090219 1.350354 7 N 7.629520 5.347562 5.672920 4.499334 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377571 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206472 5.860751 6.200103 4.067721 2.082461 11 C 6.598671 4.038827 5.264159 3.809661 1.346250 12 C 4.088239 3.016997 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263673 17 C 1.715054 6.341176 9.529458 4.983078 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757583 6.050833 21 C 4.700281 8.732041 10.837188 6.080021 7.044080 22 C 6.074745 9.958445 11.634602 6.967565 7.955076 23 C 6.765588 10.226710 11.217389 6.773259 8.003441 24 C 6.297202 9.318026 9.912795 5.616406 7.143534 25 C 4.981807 7.997857 8.974270 4.478141 6.119581 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687409 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989829 6.935881 6.850148 4.793046 3.124563 33 H 6.787548 3.435583 5.061928 4.297466 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424574 8.741809 11.366358 6.581571 7.293169 38 H 6.771749 10.820520 12.683022 7.988669 8.802928 39 H 7.122529 9.758345 9.752018 5.804466 7.472324 40 H 4.925497 7.378264 7.964833 3.630083 5.623289 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155984 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842523 6.773211 2.725881 2.042648 46 H 4.210572 4.652651 5.473503 2.625123 5.183274 47 H 3.465310 4.391187 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180689 11.266019 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951109 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301276 4.418386 2.972955 10.017338 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742091 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979297 17 C 6.019017 8.034518 2.306626 7.760895 7.335303 18 C 5.233573 7.363963 1.378587 6.863107 6.539279 19 C 8.245631 10.389575 6.487468 1.163013 9.101165 20 C 5.623016 7.863534 2.462835 5.393642 6.844618 21 C 6.532176 8.787257 3.732536 4.832383 7.708857 22 C 7.258687 9.510335 4.877771 3.510083 8.326670 23 C 7.189272 9.399164 5.090238 2.592328 8.164241 24 C 6.370189 8.537842 4.251959 3.511639 7.347975 25 C 5.536033 7.732315 2.870939 4.834363 6.648176 26 C 4.037242 4.386132 4.430074 11.353617 4.670793 27 C 4.414870 4.498187 5.186820 11.521175 4.799490 28 C 5.503840 5.081558 6.536378 12.835305 5.652948 29 C 6.196268 5.542018 7.211426 13.926231 6.328003 30 C 5.934061 5.447002 6.692510 13.798058 6.230409 31 C 4.923361 4.889158 5.367315 12.578114 5.451619 32 H 2.100731 2.150797 6.350332 9.650696 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241761 5.025687 1.920199 8.168917 4.381448 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887765 8.923054 3.350449 7.716743 8.187725 37 H 6.896456 9.106699 4.073176 5.635865 8.097464 38 H 8.087391 10.319528 5.836199 3.491699 9.123136 39 H 6.634136 8.687619 4.891995 3.494971 7.491831 40 H 5.129408 7.219128 2.524415 5.648661 6.219022 41 H 4.202746 4.560330 4.929565 10.713065 4.599586 42 H 7.145087 6.270093 8.284602 14.927879 7.155420 43 H 6.730290 6.118310 7.453594 14.711010 6.999407 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517243 4.185974 2.765743 9.229130 3.746820 46 H 5.642987 6.971463 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469876 10.543117 7.748052 48 H 6.090160 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798823 2.544808 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789180 4.818856 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377023 6.411801 6.530855 6.146936 6.769666 22 C 9.257459 7.492590 7.598024 7.345311 7.885373 23 C 9.261821 7.685191 7.633258 7.544547 7.934296 24 C 8.377636 6.841160 6.601974 6.599745 6.872355 25 C 7.400293 5.642015 5.346232 5.237603 5.562116 26 C 3.316571 2.517995 1.524988 2.537874 2.998598 27 C 3.738432 3.586334 2.534190 3.623005 3.665292 28 C 4.405997 4.728158 3.809514 4.770664 4.657435 29 C 4.714838 5.088307 4.354032 5.125969 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636973 31 C 3.686112 3.113827 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591905 4.875293 5.920110 34 H 4.387228 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747290 5.878157 4.951790 5.672474 37 H 8.617655 6.563636 6.822144 6.313199 7.047747 38 H 10.093540 8.353469 8.559676 8.276407 8.864261 39 H 8.628701 7.298817 6.943596 7.075687 7.214166 40 H 6.852843 5.155142 4.629947 4.613455 4.790140 41 H 4.023702 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136479 5.437900 6.176760 6.059786 43 H 5.028738 5.080241 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730559 4.176700 46 H 6.078981 4.224997 2.786265 2.169696 1.092385 47 H 6.849027 4.712088 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238631 6.555017 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931674 7.047689 8.894262 7.142152 33 H 5.733410 7.629101 7.224372 11.296855 8.087427 34 H 2.433858 4.184538 3.169449 7.105948 3.781330 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829288 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877077 44 H 3.385057 5.144558 5.013263 9.890833 6.134797 45 H 2.553283 3.924042 3.538624 8.137538 4.485987 46 H 2.767200 4.798654 4.189573 8.574603 5.085540 47 H 2.690895 4.482731 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081594 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061730 28 C 10.087418 10.996182 10.727834 9.484158 8.423186 29 C 10.850224 11.858669 11.716589 10.527376 9.385021 30 C 10.333478 11.441866 11.462632 10.367938 9.136656 31 C 8.979484 10.111659 10.193813 9.151518 7.888634 32 H 7.913711 8.364057 8.099026 7.338912 6.830161 33 H 9.102854 10.067564 10.128240 9.226220 8.169216 34 H 5.111062 6.005539 5.852684 4.735874 3.543513 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674144 7.400722 6.416717 42 H 11.927474 12.924902 12.753910 11.544073 10.423586 43 H 11.064536 12.225128 12.328826 11.279851 10.015885 44 H 7.099216 8.258171 8.572055 7.795139 6.558500 45 H 5.426084 6.528190 6.829014 6.110365 4.919290 46 H 6.442525 7.429537 7.308337 6.150648 4.920402 47 H 6.778752 7.934591 8.089217 7.123592 5.811785 48 H 7.832752 8.935564 8.935738 7.822560 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641960 5.633938 6.461267 7.226120 7.233138 33 H 3.159592 3.675752 4.089478 4.089987 3.621220 34 H 3.196343 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342166 9.147957 10.518373 11.167553 10.526370 38 H 10.059762 10.636393 12.022187 12.855321 12.392422 39 H 8.152426 8.185675 9.468508 10.604091 10.586482 40 H 5.899051 6.126394 7.465036 8.475726 8.319297 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654139 4.734222 5.439202 5.222372 47 H 4.008190 4.727356 5.639131 5.959724 5.405591 48 H 2.666692 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490848 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012594 4.964674 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734149 8.552656 5.226872 5.206688 37 H 9.148961 8.367978 9.279002 5.639141 6.817552 38 H 11.046138 9.117408 10.907610 7.028882 8.943159 39 H 9.447343 7.395317 9.501482 5.023924 8.084842 40 H 7.130756 6.469655 7.582292 2.759471 5.630031 41 H 3.369485 5.291243 4.230569 3.170955 4.522796 42 H 3.390732 8.010110 4.857170 6.933383 6.064861 43 H 2.136295 8.022616 4.128646 6.557717 4.576864 44 H 2.807661 5.154801 2.684970 3.642343 2.563054 45 H 4.106989 4.595874 3.790684 2.555955 3.020460 46 H 4.248094 7.417251 6.255356 2.653776 3.062839 47 H 4.428317 8.595657 6.840220 3.884643 2.513980 48 H 3.065000 7.890086 5.743628 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809930 10.094661 7.337699 5.436660 42 H 11.095403 12.250683 13.926886 11.579344 9.494013 43 H 9.730043 11.174293 13.144497 11.550569 9.240102 44 H 6.035817 7.110370 9.065742 8.310232 6.116003 45 H 4.829707 5.526697 7.346524 6.682428 4.607643 46 H 5.809679 6.878677 8.454967 6.376963 4.040916 47 H 5.372875 6.965436 8.864086 7.541851 5.154612 48 H 6.703387 8.112804 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531882 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494980 6.393855 6.057147 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543204 4.416431 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496489629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000027 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000011 0.000000073 -0.000000137 2 9 0.000000235 0.000000688 0.000000390 3 9 0.000000139 0.000000787 0.000000155 4 8 0.000000037 0.000000120 0.000000040 5 7 0.000000278 -0.000000058 0.000000584 6 7 0.000000151 -0.000000211 0.000000415 7 7 0.000000571 -0.000000100 0.000000801 8 7 -0.000000073 -0.000000131 -0.000000216 9 7 -0.000000421 -0.000001480 -0.000000733 10 6 0.000000227 -0.000000173 0.000000576 11 6 0.000000307 0.000000095 0.000000612 12 6 0.000000119 0.000000140 0.000000346 13 6 0.000000004 0.000000210 0.000000063 14 6 -0.000000034 0.000000375 -0.000000063 15 6 -0.000000105 0.000000514 -0.000000276 16 6 -0.000000107 0.000000119 -0.000000095 17 6 -0.000000153 -0.000000252 -0.000000200 18 6 -0.000000147 -0.000000272 -0.000000355 19 6 -0.000000361 -0.000001270 -0.000000647 20 6 -0.000000204 -0.000000567 -0.000000379 21 6 -0.000000241 -0.000000795 -0.000000326 22 6 -0.000000378 -0.000000986 -0.000000441 23 6 -0.000000288 -0.000001053 -0.000000585 24 6 -0.000000239 -0.000000824 -0.000000566 25 6 -0.000000265 -0.000000531 -0.000000501 26 6 0.000000095 0.000000514 0.000000191 27 6 0.000000046 0.000000572 0.000000176 28 6 0.000000144 0.000000778 0.000000233 29 6 0.000000199 0.000000956 0.000000358 30 6 0.000000228 0.000000940 0.000000420 31 6 0.000000254 0.000000670 0.000000375 32 1 0.000000266 -0.000000451 0.000000616 33 1 0.000000347 0.000000320 0.000000699 34 1 -0.000000041 -0.000000009 -0.000000134 35 1 0.000000053 0.000000436 0.000000076 36 1 -0.000000176 -0.000000334 -0.000000298 37 1 -0.000000181 -0.000000804 -0.000000323 38 1 -0.000000299 -0.000001197 -0.000000494 39 1 -0.000000334 -0.000000810 -0.000000629 40 1 -0.000000228 -0.000000399 -0.000000433 41 1 0.000000045 0.000000388 0.000000035 42 1 0.000000245 0.000001148 0.000000398 43 1 0.000000301 0.000001085 0.000000503 44 1 0.000000240 0.000000230 0.000000485 45 1 0.000000169 -0.000000095 0.000000239 46 1 -0.000000176 0.000000390 -0.000000369 47 1 -0.000000162 0.000000562 -0.000000378 48 1 -0.000000079 0.000000692 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001480 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000029 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= -6.37D-12 DEPred=-1.49D-11 R= 4.27D-01 Trust test= 4.27D-01 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 Eigenvalues --- 0.00217 0.00249 0.00315 0.00395 0.00535 Eigenvalues --- 0.00807 0.00944 0.01312 0.01476 0.01639 Eigenvalues --- 0.01795 0.01918 0.02043 0.02067 0.02078 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02266 0.02280 0.02292 0.02423 Eigenvalues --- 0.02477 0.02494 0.03106 0.04618 0.04723 Eigenvalues --- 0.04905 0.05168 0.05508 0.05551 0.05586 Eigenvalues --- 0.05912 0.06045 0.06202 0.06644 0.07298 Eigenvalues --- 0.07391 0.08456 0.08655 0.09853 0.12587 Eigenvalues --- 0.15109 0.15480 0.15702 0.15941 0.15967 Eigenvalues --- 0.15992 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16030 0.16107 0.16230 0.16981 0.18626 Eigenvalues --- 0.19252 0.19392 0.20785 0.21829 0.22040 Eigenvalues --- 0.22243 0.22673 0.22995 0.23383 0.23719 Eigenvalues --- 0.23978 0.24475 0.24675 0.24833 0.24997 Eigenvalues --- 0.25054 0.25199 0.25803 0.26212 0.26994 Eigenvalues --- 0.27186 0.28752 0.29384 0.29987 0.31154 Eigenvalues --- 0.32532 0.33518 0.34447 0.34489 0.34530 Eigenvalues --- 0.34661 0.34700 0.34825 0.34952 0.35349 Eigenvalues --- 0.35414 0.35449 0.35462 0.35500 0.35527 Eigenvalues --- 0.35716 0.35972 0.36111 0.36492 0.36672 Eigenvalues --- 0.39388 0.40583 0.41106 0.42100 0.42334 Eigenvalues --- 0.43250 0.44269 0.45341 0.45632 0.46511 Eigenvalues --- 0.46758 0.46894 0.47095 0.47449 0.47578 Eigenvalues --- 0.47931 0.48342 0.49321 0.51248 0.52202 Eigenvalues --- 0.52611 0.53857 0.54271 0.56407 0.59330 Eigenvalues --- 0.64239 0.67932 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.63674261D-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= 2.17303588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 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2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 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0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.591349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695199 2 9 0 -2.003129 10.812773 2.790484 3 9 0 2.382334 9.359612 -0.049471 4 8 0 1.084526 8.430858 4.470819 5 7 0 1.112613 11.208236 5.094551 6 7 0 2.114115 10.936107 5.958493 7 7 0 2.699044 12.629212 4.575606 8 7 0 -0.487528 7.380562 6.491538 9 7 0 3.764025 4.202898 11.977352 10 6 0 3.038408 11.812932 5.606707 11 6 0 1.479367 12.215156 4.279693 12 6 0 -0.110890 10.438692 5.110345 13 6 0 -0.054233 9.196522 4.177880 14 6 0 -1.351268 8.341297 4.376554 15 6 0 -1.364431 7.115305 3.453924 16 6 0 -1.472844 7.893723 5.807508 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980637 4.685575 11.266067 20 6 0 0.124826 6.437177 8.682566 21 6 0 -0.109517 6.367891 10.064135 22 6 0 0.820630 5.792447 10.914126 23 6 0 2.016765 5.277909 10.392550 24 6 0 2.266463 5.349266 9.015130 25 6 0 1.326688 5.924090 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183168 9.291829 1.968384 28 6 0 1.294975 9.718858 0.653792 29 6 0 0.327563 10.500702 0.041343 30 6 0 -0.791200 10.863458 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989768 11.868479 6.118734 33 1 0 0.834758 12.611502 3.507608 34 1 0 0.911036 7.992847 5.326940 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733153 7.070302 8.958604 37 1 0 -1.019391 6.782792 10.485357 38 1 0 0.631884 5.746155 11.981244 39 1 0 3.191855 4.952025 8.611901 40 1 0 1.515554 5.972978 7.107180 41 1 0 1.958833 8.682244 2.414586 42 1 0 0.449147 10.815763 -0.988881 43 1 0 -1.580378 11.473009 0.358542 44 1 0 -0.939875 11.090011 4.828553 45 1 0 -0.258185 10.114530 6.141988 46 1 0 -0.481613 6.497546 3.633677 47 1 0 -2.257025 6.511272 3.636149 48 1 0 -1.367284 7.422574 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895249 5.611646 2.846693 0.000000 6 N 5.923752 5.196460 6.217147 3.090227 1.350354 7 N 7.629522 5.347574 5.672912 4.499314 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350107 12.702325 13.158466 9.022383 10.172398 10 C 7.206464 5.860761 6.200126 4.067716 2.082461 11 C 6.598679 4.038836 5.264138 3.809637 1.346250 12 C 4.088242 3.016995 5.831319 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716195 3.810428 5.599013 2.960093 5.057618 16 C 1.738015 4.231370 7.163479 2.935199 4.263671 17 C 1.715054 6.341180 9.529456 4.983077 5.920579 18 C 2.543572 6.356377 8.781546 4.079587 5.339299 19 C 8.190033 11.585162 12.257487 7.987351 9.171817 20 C 3.983391 7.641379 9.480794 4.757584 6.050833 21 C 4.700281 8.732053 10.837193 6.080030 7.044097 22 C 6.074745 9.958456 11.634606 6.967572 7.955091 23 C 6.765589 10.226714 11.217386 6.773260 8.003440 24 C 6.297204 9.318022 9.912784 5.616400 7.143517 25 C 4.981809 7.997853 8.974260 4.478133 6.119562 26 C 5.266008 2.375623 3.626511 2.358306 3.022820 27 C 6.424584 3.625135 2.348262 2.648241 3.667494 28 C 7.594473 4.079165 1.343870 4.033971 4.687414 29 C 7.840894 3.617635 2.352110 4.947475 5.162540 30 C 6.927193 2.343956 3.609552 4.798194 4.724127 31 C 5.606862 1.355061 4.068234 3.686640 3.691419 32 H 7.989817 6.935891 6.850184 4.793046 3.124563 33 H 6.787565 3.435592 5.061877 4.297434 2.136527 34 H 4.110212 4.783090 5.739212 0.977187 3.230072 35 H 2.843673 2.290845 6.229623 3.356775 4.117445 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741828 11.366369 6.581585 7.293201 38 H 6.771749 10.820536 12.683031 7.988680 8.802953 39 H 7.122531 9.758336 9.752001 5.804453 7.472294 40 H 4.925499 7.378252 7.964814 3.630063 5.623252 41 H 6.562142 4.514155 2.590321 2.248488 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132077 43 H 7.368068 2.555185 4.509547 5.767774 5.454548 44 H 4.155994 2.315404 6.150323 3.361140 2.073027 45 H 3.492621 3.842519 6.773212 2.725881 2.042646 46 H 4.210569 4.652652 5.473500 2.625128 5.183273 47 H 3.465305 4.391187 6.574229 3.943026 5.961785 48 H 4.611166 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432212 0.000000 9 N 9.180684 11.266001 7.633309 0.000000 10 C 1.321701 1.358178 5.732456 9.951093 0.000000 11 C 2.203915 1.321597 5.668706 11.343275 2.086470 12 C 2.432576 3.602784 3.376641 10.052655 3.471741 13 C 3.301284 4.418380 2.972956 10.017342 4.295529 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742098 6.940690 3.172762 10.364940 6.788753 16 C 4.705866 6.430170 1.304637 8.894602 5.979290 17 C 6.019006 8.034518 2.306626 7.760896 7.335294 18 C 5.233564 7.363957 1.378587 6.863107 6.539268 19 C 8.245626 10.389558 6.487469 1.163013 9.101149 20 C 5.623008 7.863525 2.462836 5.393643 6.844605 21 C 6.532184 8.787269 3.732539 4.832383 7.708863 22 C 7.258694 9.510343 4.877773 3.510083 8.326673 23 C 7.189266 9.399149 5.090238 2.592328 8.164225 24 C 6.370167 8.537805 4.251958 3.511639 7.347940 25 C 5.536009 7.732278 2.870936 4.834363 6.648141 26 C 4.037258 4.386130 4.430074 11.353619 4.670805 27 C 4.414894 4.498179 5.186818 11.521175 4.799507 28 C 5.503866 5.081555 6.536376 12.835304 5.652970 29 C 6.196291 5.542023 7.211426 13.926231 6.328025 30 C 5.934079 5.447012 6.692510 13.798060 6.230427 31 C 4.923374 4.889166 5.367316 12.578117 5.451632 32 H 2.100731 2.150797 6.350320 9.650673 1.081825 33 H 3.232730 2.148604 6.165631 12.289092 3.146427 34 H 3.241765 5.025669 1.920198 8.168919 4.381441 35 H 5.086012 6.137248 3.322344 10.949205 6.145972 36 H 6.887752 8.923055 3.350449 7.716745 8.187714 37 H 6.896476 9.106731 4.073181 5.635865 8.097486 38 H 8.087406 10.319549 5.836202 3.491699 9.123150 39 H 6.634104 8.687562 4.891993 3.494972 7.491781 40 H 5.129367 7.219069 2.524410 5.648661 6.218968 41 H 4.202772 4.560316 4.929563 10.713064 4.599600 42 H 7.145111 6.270100 8.284602 14.927879 7.155445 43 H 6.730305 6.118324 7.453595 14.711013 6.999426 44 H 3.259955 3.959148 4.090250 10.984731 4.117629 45 H 2.517234 4.185974 2.765748 9.229141 3.746814 46 H 5.642996 6.971452 2.991174 9.638867 6.673584 47 H 6.639226 7.929338 3.469875 10.543116 7.748052 48 H 6.090170 6.953725 4.180072 11.327870 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387395 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897251 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789186 4.818858 3.915598 4.673361 18 C 6.673988 4.387663 4.272270 3.671221 4.347378 19 C 10.380646 8.974898 8.933167 8.921608 9.263518 20 C 7.389527 5.369213 5.285664 4.934194 5.478726 21 C 8.377041 6.411822 6.530866 6.146939 6.769662 22 C 9.257474 7.492609 7.598034 7.345313 7.885370 23 C 9.261814 7.685199 7.633262 7.544548 7.934295 24 C 8.377608 6.841155 6.601969 6.599744 6.872357 25 C 7.400265 5.642008 5.346226 5.237601 5.562118 26 C 3.316560 2.517995 1.524987 2.537873 2.998596 27 C 3.738412 3.586335 2.534190 3.623004 3.665290 28 C 4.405980 4.728158 3.809514 4.770663 4.657432 29 C 4.714830 5.088307 4.354032 5.125969 5.096025 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591888 4.875287 5.920093 34 H 4.387210 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738531 2.169111 1.093521 2.154688 36 H 8.130624 5.747296 5.878158 4.951789 5.672470 37 H 8.617693 6.563668 6.822162 6.313205 7.047742 38 H 10.093567 8.353495 8.559690 8.276411 8.864256 39 H 8.628656 7.298804 6.943586 7.075684 7.214170 40 H 6.852793 5.155121 4.629932 4.613450 4.790146 41 H 4.023677 3.825700 2.725092 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176760 6.059783 43 H 5.028743 5.080240 4.700942 5.099463 5.349543 44 H 2.723955 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091359 2.177626 2.730557 4.176700 46 H 6.078967 4.224999 2.786267 2.169697 1.092385 47 H 6.849020 4.712089 3.515158 2.172001 1.093063 48 H 5.880950 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766873 27 C 4.873189 7.238630 6.555015 10.530687 7.372202 28 C 6.128028 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874659 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771502 32 H 6.762816 7.931658 7.047672 8.894239 7.142133 33 H 5.733411 7.629116 7.224376 11.296849 8.087428 34 H 2.433856 4.184537 3.169449 7.105950 3.781331 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742229 2.729809 4.583455 2.163039 38 H 6.867092 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034317 2.687010 4.593497 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385065 5.144570 5.013275 9.890844 6.134808 45 H 2.553283 3.924048 3.538632 8.137549 4.485997 46 H 2.767199 4.798650 4.189571 8.574601 5.085538 47 H 2.690895 4.482727 4.394984 9.433023 5.580774 48 H 3.436289 5.707283 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081602 9.037362 7.929036 6.717920 27 C 8.704116 9.612669 9.368725 8.147021 7.061721 28 C 10.087425 10.996188 10.727833 9.484149 8.423177 29 C 10.850232 11.858676 11.716589 10.527368 9.385012 30 C 10.333488 11.441875 11.462634 10.367933 9.136649 31 C 8.979494 10.111669 10.193815 9.151513 7.888628 32 H 7.913710 8.364053 8.099004 7.338871 6.830121 33 H 9.102877 10.067583 10.128235 9.226194 8.169190 34 H 5.111070 6.005546 5.852686 4.735868 3.543505 35 H 6.804323 8.074476 8.403945 7.546633 6.171402 36 H 2.932412 4.252805 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255295 9.049232 8.674143 7.400713 6.416706 42 H 11.927482 12.924909 12.753910 11.544065 10.423578 43 H 11.064547 12.225137 12.328829 11.279846 10.015879 44 H 7.099242 8.258194 8.572066 7.795138 6.558498 45 H 5.426108 6.528212 6.829025 6.110363 4.919285 46 H 6.442520 7.429531 7.308335 6.150650 4.920405 47 H 6.778743 7.934584 8.089216 7.123597 5.811792 48 H 7.832749 8.935561 8.935737 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641977 5.633963 6.461298 7.226150 7.233162 33 H 3.159564 3.675709 4.089433 4.089954 3.621203 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764715 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342182 9.147970 10.518386 11.167568 10.526387 38 H 10.059774 10.636404 12.022198 12.855333 12.392435 39 H 8.152413 8.185660 9.468492 10.604077 10.586470 40 H 5.899035 6.126375 7.465018 8.475710 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929832 4.987090 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324068 3.654137 4.734219 5.439200 5.222372 47 H 4.008189 4.727353 5.639128 5.959721 5.405589 48 H 2.666691 3.192150 3.927894 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119212 4.162229 0.000000 34 H 4.435809 5.012589 4.964651 0.000000 35 H 2.833297 7.123865 4.786844 3.481434 0.000000 36 H 7.858161 8.734131 8.552674 5.226872 5.206687 37 H 9.148979 8.367992 9.279047 5.639154 6.817559 38 H 11.046152 9.117416 10.907642 7.028892 8.943164 39 H 9.447332 7.395261 9.501437 5.023913 8.084838 40 H 7.130742 6.469598 7.582243 2.759451 5.630026 41 H 3.369485 5.291267 4.230522 3.170954 4.522796 42 H 3.390732 8.010143 4.857138 6.933382 6.064862 43 H 2.136296 8.022639 4.128640 6.557717 4.576866 44 H 2.807659 5.154800 2.684986 3.642346 2.563059 45 H 4.106987 4.595866 3.790692 2.555958 3.020456 46 H 4.248094 7.417256 6.255333 2.653778 3.062839 47 H 4.428316 8.595658 6.840209 3.884643 2.513979 48 H 3.064998 7.890095 5.743607 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305412 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809942 10.094670 7.337682 5.436640 42 H 11.095403 12.250698 13.926897 11.579330 9.493997 43 H 9.730045 11.174311 13.144511 11.550557 9.240089 44 H 6.035829 7.110407 9.065772 8.310222 6.115987 45 H 4.829712 5.526732 7.346553 6.682418 4.607624 46 H 5.809675 6.878669 8.454960 6.376968 4.040924 47 H 5.372871 6.965423 8.864075 7.541861 5.154626 48 H 6.703385 8.112800 9.924998 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987247 4.531879 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896815 6.873348 5.984930 4.911371 4.822661 48 H 3.556671 5.131635 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497831785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000020 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1710. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1710. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2458 1407. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 0.000000061 -0.000000039 2 9 0.000000229 0.000000678 0.000000379 3 9 0.000000092 0.000000819 0.000000163 4 8 -0.000000014 0.000000098 -0.000000173 5 7 0.000000242 0.000000066 0.000000459 6 7 0.000000248 -0.000000277 0.000000553 7 7 0.000000143 0.000000041 0.000000691 8 7 -0.000000145 -0.000000068 -0.000000246 9 7 -0.000000462 -0.000001449 -0.000000772 10 6 0.000000310 -0.000000435 0.000000557 11 6 0.000000360 0.000000113 0.000000681 12 6 0.000000296 0.000000084 0.000000295 13 6 0.000000157 0.000000329 0.000000182 14 6 0.000000045 0.000000219 -0.000000029 15 6 -0.000000154 0.000000531 -0.000000234 16 6 -0.000000080 0.000000054 -0.000000145 17 6 -0.000000114 -0.000000192 -0.000000343 18 6 -0.000000141 -0.000000380 -0.000000097 19 6 -0.000000361 -0.000001284 -0.000000663 20 6 -0.000000207 -0.000000518 -0.000000434 21 6 -0.000000214 -0.000000784 -0.000000452 22 6 -0.000000205 -0.000001028 -0.000000535 23 6 -0.000000362 -0.000001012 -0.000000538 24 6 -0.000000404 -0.000000773 -0.000000569 25 6 -0.000000230 -0.000000592 -0.000000406 26 6 0.000000174 0.000000513 0.000000173 27 6 0.000000143 0.000000504 0.000000136 28 6 0.000000120 0.000000770 0.000000179 29 6 0.000000264 0.000000982 0.000000342 30 6 0.000000226 0.000000927 0.000000460 31 6 0.000000084 0.000000754 0.000000233 32 1 0.000000328 -0.000000431 0.000000644 33 1 0.000000418 0.000000301 0.000000781 34 1 -0.000000082 -0.000000066 0.000000057 35 1 0.000000073 0.000000516 0.000000051 36 1 -0.000000157 -0.000000376 -0.000000250 37 1 -0.000000203 -0.000000759 -0.000000304 38 1 -0.000000293 -0.000001184 -0.000000489 39 1 -0.000000341 -0.000000824 -0.000000607 40 1 -0.000000234 -0.000000417 -0.000000451 41 1 0.000000007 0.000000418 0.000000058 42 1 0.000000258 0.000001134 0.000000416 43 1 0.000000295 0.000001078 0.000000514 44 1 0.000000227 0.000000219 0.000000430 45 1 0.000000097 -0.000000023 0.000000317 46 1 -0.000000145 0.000000419 -0.000000362 47 1 -0.000000158 0.000000544 -0.000000389 48 1 -0.000000072 0.000000697 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000466 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 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= -9.09D-13 DEPred=-8.59D-12 R= 1.06D-01 Trust test= 1.06D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00219 0.00260 0.00306 0.00395 0.00500 Eigenvalues --- 0.00818 0.00945 0.01311 0.01473 0.01639 Eigenvalues --- 0.01795 0.01918 0.02042 0.02067 0.02076 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02279 0.02294 0.02423 Eigenvalues --- 0.02479 0.02493 0.03110 0.04613 0.04726 Eigenvalues --- 0.04888 0.05169 0.05508 0.05557 0.05585 Eigenvalues --- 0.05839 0.06067 0.06205 0.06643 0.07333 Eigenvalues --- 0.07415 0.08446 0.08673 0.09853 0.12568 Eigenvalues --- 0.15095 0.15460 0.15747 0.15942 0.15968 Eigenvalues --- 0.15993 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16030 0.16107 0.16227 0.16980 0.18673 Eigenvalues --- 0.19223 0.19406 0.20777 0.21817 0.22044 Eigenvalues --- 0.22289 0.22697 0.23000 0.23385 0.23713 Eigenvalues --- 0.23980 0.24470 0.24668 0.24833 0.24995 Eigenvalues --- 0.25060 0.25199 0.25799 0.26217 0.26967 Eigenvalues --- 0.27182 0.28758 0.29386 0.29979 0.31126 Eigenvalues --- 0.32559 0.33538 0.34444 0.34485 0.34531 Eigenvalues --- 0.34662 0.34699 0.34820 0.34949 0.35350 Eigenvalues --- 0.35414 0.35449 0.35462 0.35499 0.35527 Eigenvalues --- 0.35716 0.35970 0.36111 0.36482 0.36760 Eigenvalues --- 0.39374 0.40603 0.41083 0.42081 0.42332 Eigenvalues --- 0.43259 0.44309 0.45338 0.45642 0.46501 Eigenvalues --- 0.46763 0.46912 0.47149 0.47459 0.47574 Eigenvalues --- 0.47931 0.48349 0.49241 0.51249 0.52205 Eigenvalues --- 0.52688 0.53895 0.54238 0.56419 0.59299 Eigenvalues --- 0.64152 0.67854 1.26229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.78934960D-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= 2.18765107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56634 0.00000 0.00000 0.00002 0.00002 -1.56632 D15 2.57042 0.00000 0.00000 0.00002 0.00002 2.57044 D16 0.53112 0.00000 0.00000 0.00002 0.00002 0.53114 D17 1.54004 0.00000 0.00000 0.00002 0.00002 1.54007 D18 -0.60638 0.00000 0.00000 0.00002 0.00002 -0.60636 D19 -2.64568 0.00000 0.00000 0.00002 0.00002 -2.64566 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D30 0.91814 0.00000 0.00000 0.00001 0.00001 0.91814 D31 3.03379 0.00000 0.00000 0.00001 0.00001 3.03379 D32 -1.13545 0.00000 0.00000 0.00001 0.00001 -1.13545 D33 3.04830 0.00000 0.00000 0.00001 0.00001 3.04831 D34 -1.11923 0.00000 0.00000 0.00001 0.00001 -1.11923 D35 0.99471 0.00000 0.00000 0.00000 0.00000 0.99472 D36 -1.14767 0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08192 -0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 -0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 0.00000 0.00000 1.01136 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 -0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98859 -0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00000 -0.00000 2.36132 D64 -0.80828 -0.00000 0.00000 0.00000 0.00000 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00000 -0.00000 -1.77117 D66 1.34241 0.00000 0.00000 0.00000 0.00000 1.34241 D67 0.30103 -0.00000 0.00000 -0.00000 -0.00000 0.30103 D68 -2.86858 0.00000 0.00000 0.00000 0.00000 -2.86858 D69 -0.01285 0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02291 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86904 -0.00000 0.00000 -0.00002 -0.00002 2.86903 D74 -0.27414 -0.00000 0.00000 -0.00002 -0.00002 -0.27416 D75 -0.28886 -0.00000 0.00000 -0.00002 -0.00002 -0.28888 D76 2.85114 -0.00000 0.00000 -0.00002 -0.00002 2.85112 D77 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11181 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 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-0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.162650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812770 2.790486 3 9 0 2.382340 9.359621 -0.049469 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208236 5.094551 6 7 0 2.114128 10.936097 5.958474 7 7 0 2.699023 12.629233 4.575610 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038409 11.812935 5.606689 11 6 0 1.479345 12.215174 4.279708 12 6 0 -0.110888 10.438685 5.110348 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115301 3.453921 16 6 0 -1.472843 7.893718 5.807506 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109509 6.367913 10.064138 22 6 0 0.820638 5.792468 10.914129 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266451 5.349243 9.015128 25 6 0 1.326677 5.924067 8.173672 26 6 0 0.066395 9.648061 2.726279 27 6 0 1.183173 9.291831 1.968386 28 6 0 1.294980 9.718864 0.653795 29 6 0 0.327568 10.500708 0.041346 30 6 0 -0.791196 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989777 11.868480 6.118703 33 1 0 0.834721 12.611531 3.507640 34 1 0 0.911038 7.992841 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733152 7.070301 8.958603 37 1 0 -1.019375 6.782832 10.485360 38 1 0 0.631899 5.746194 11.981250 39 1 0 3.191835 4.951985 8.611899 40 1 0 1.515536 5.972938 7.107176 41 1 0 1.958838 8.682246 2.414587 42 1 0 0.449153 10.815771 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939876 11.090001 4.828559 45 1 0 -0.258179 10.114521 6.141991 46 1 0 -0.481609 6.497543 3.633674 47 1 0 -2.257021 6.511267 3.636144 48 1 0 -1.367280 7.422572 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611643 2.846699 0.000000 6 N 5.923761 5.196455 6.217121 3.090220 1.350354 7 N 7.629519 5.347562 5.672919 4.499332 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206471 5.860752 6.200105 4.067720 2.082461 11 C 6.598671 4.038828 5.264157 3.809659 1.346250 12 C 4.088239 3.016997 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935199 4.263673 17 C 1.715054 6.341176 9.529458 4.983078 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171818 20 C 3.983391 7.641375 9.480796 4.757584 6.050833 21 C 4.700281 8.732042 10.837189 6.080022 7.044082 22 C 6.074745 9.958446 11.634602 6.967566 7.955078 23 C 6.765588 10.226710 11.217389 6.773260 8.003441 24 C 6.297203 9.318025 9.912794 5.616406 7.143533 25 C 4.981807 7.997857 8.974269 4.478140 6.119579 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687410 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724122 31 C 5.606860 1.355062 4.068234 3.686641 3.691415 32 H 7.989828 6.935881 6.850151 4.793046 3.124563 33 H 6.787549 3.435583 5.061924 4.297464 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844216 37 H 4.424573 8.741811 11.366359 6.581573 7.293174 38 H 6.771749 10.820522 12.683024 7.988671 8.802931 39 H 7.122529 9.758344 9.752016 5.804465 7.472320 40 H 4.925497 7.378263 7.964831 3.630081 5.623285 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155984 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842523 6.773211 2.725881 2.042647 46 H 4.210572 4.652651 5.473503 2.625123 5.183274 47 H 3.465310 4.391187 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432222 0.000000 9 N 9.180689 11.266018 7.633308 0.000000 10 C 1.321701 1.358179 5.732465 9.951109 0.000000 11 C 2.203915 1.321597 5.668712 11.343283 2.086470 12 C 2.432577 3.602783 3.376638 10.052648 3.471741 13 C 3.301277 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894602 5.979297 17 C 6.019016 8.034518 2.306626 7.760895 7.335303 18 C 5.233572 7.363963 1.378587 6.863107 6.539278 19 C 8.245631 10.389574 6.487468 1.163013 9.101164 20 C 5.623016 7.863534 2.462835 5.393642 6.844617 21 C 6.532178 8.787259 3.732537 4.832382 7.708859 22 C 7.258689 9.510337 4.877771 3.510083 8.326671 23 C 7.189272 9.399163 5.090238 2.592328 8.164240 24 C 6.370187 8.537839 4.251959 3.511639 7.347972 25 C 5.536031 7.732312 2.870938 4.834363 6.648173 26 C 4.037243 4.386131 4.430074 11.353618 4.670793 27 C 4.414872 4.498186 5.186820 11.521175 4.799492 28 C 5.503842 5.081558 6.536378 12.835305 5.652950 29 C 6.196270 5.542019 7.211426 13.926232 6.328005 30 C 5.934063 5.447003 6.692510 13.798059 6.230410 31 C 4.923362 4.889159 5.367315 12.578115 5.451620 32 H 2.100731 2.150797 6.350332 9.650695 1.081825 33 H 3.232730 2.148603 6.165635 12.289100 3.146427 34 H 3.241762 5.025686 1.920200 8.168917 4.381448 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887764 8.923054 3.350449 7.716743 8.187724 37 H 6.896460 9.106703 4.073176 5.635865 8.097468 38 H 8.087393 10.319532 5.836199 3.491699 9.123139 39 H 6.634133 8.687614 4.891995 3.494971 7.491826 40 H 5.129403 7.219122 2.524414 5.648661 6.219017 41 H 4.202748 4.560329 4.929565 10.713065 4.599587 42 H 7.145089 6.270093 8.284602 14.927880 7.155422 43 H 6.730291 6.118311 7.453594 14.711011 6.999409 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517242 4.185974 2.765744 9.229131 3.746819 46 H 5.642987 6.971463 2.991175 9.638868 6.673583 47 H 6.639223 7.929343 3.469875 10.543117 7.748052 48 H 6.090161 6.953730 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387404 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212306 4.789180 4.818857 3.915598 4.673363 18 C 6.673988 4.387657 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377025 6.411803 6.530856 6.146936 6.769666 22 C 9.257461 7.492592 7.598026 7.345311 7.885373 23 C 9.261821 7.685192 7.633259 7.544547 7.934296 24 C 8.377634 6.841159 6.601973 6.599745 6.872355 25 C 7.400290 5.642014 5.346232 5.237603 5.562116 26 C 3.316570 2.517995 1.524988 2.537874 2.998597 27 C 3.738430 3.586334 2.534190 3.623005 3.665292 28 C 4.405996 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096027 30 C 4.381424 4.399277 3.851600 4.424444 4.636972 31 C 3.686112 3.113827 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639456 33 H 1.081077 2.860788 3.591904 4.875293 5.920109 34 H 4.387227 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130616 5.747290 5.878157 4.951790 5.672474 37 H 8.617660 6.563639 6.822146 6.313200 7.047747 38 H 10.093543 8.353472 8.559678 8.276407 8.864260 39 H 8.628697 7.298815 6.943595 7.075686 7.214167 40 H 6.852838 5.155139 4.629946 4.613454 4.790141 41 H 4.023700 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059786 43 H 5.028738 5.080241 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815839 4.227069 45 H 3.301490 1.091359 2.177626 2.730559 4.176700 46 H 6.078980 4.224997 2.786266 2.169696 1.092385 47 H 6.849026 4.712088 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238630 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737740 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931673 7.047688 8.894260 7.142151 33 H 5.733410 7.629102 7.224372 11.296855 8.087427 34 H 2.433857 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877078 44 H 3.385058 5.144558 5.013264 9.890834 6.134797 45 H 2.553283 3.924042 3.538625 8.137539 4.485987 46 H 2.767200 4.798654 4.189573 8.574603 5.085540 47 H 2.690895 4.482731 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081595 9.037361 7.929042 6.717926 27 C 8.704110 9.612664 9.368725 8.147029 7.061729 28 C 10.087419 10.996183 10.727835 9.484157 8.423185 29 C 10.850225 11.858670 11.716589 10.527375 9.385020 30 C 10.333479 11.441867 11.462632 10.367938 9.136655 31 C 8.979485 10.111660 10.193813 9.151517 7.888633 32 H 7.913712 8.364058 8.099025 7.338908 6.830157 33 H 9.102856 10.067566 10.128240 9.226218 8.169214 34 H 5.111063 6.005540 5.852684 4.735873 3.543512 35 H 6.804319 8.074473 8.403944 7.546634 6.171403 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674144 7.400721 6.416716 42 H 11.927475 12.924903 12.753910 11.544073 10.423585 43 H 11.064537 12.225129 12.328826 11.279850 10.015884 44 H 7.099219 8.258173 8.572055 7.795139 6.558500 45 H 5.426086 6.528192 6.829015 6.110364 4.919289 46 H 6.442525 7.429536 7.308337 6.150649 4.920402 47 H 6.778751 7.934590 8.089217 7.123593 5.811786 48 H 7.832751 8.935563 8.935738 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641962 5.633940 6.461270 7.226122 7.233140 33 H 3.159589 3.675749 4.089474 4.089984 3.621219 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342168 9.147958 10.518374 11.167555 10.526372 38 H 10.059763 10.636395 12.022189 12.855323 12.392423 39 H 8.152424 8.185674 9.468506 10.604090 10.586481 40 H 5.899050 6.126392 7.465034 8.475725 8.319295 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654138 4.734222 5.439202 5.222372 47 H 4.008190 4.727355 5.639131 5.959724 5.405590 48 H 2.666692 3.192153 3.927897 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490850 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012594 4.964672 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734147 8.552657 5.226872 5.206688 37 H 9.148963 8.367981 9.279007 5.639142 6.817553 38 H 11.046140 9.117411 10.907614 7.028883 8.943160 39 H 9.447342 7.395312 9.501478 5.023923 8.084841 40 H 7.130754 6.469649 7.582287 2.759468 5.630030 41 H 3.369485 5.291245 4.230565 3.170955 4.522796 42 H 3.390732 8.010112 4.857168 6.933383 6.064861 43 H 2.136295 8.022618 4.128645 6.557717 4.576864 44 H 2.807661 5.154801 2.684972 3.642343 2.563055 45 H 4.106989 4.595873 3.790685 2.555955 3.020460 46 H 4.248094 7.417252 6.255354 2.653776 3.062839 47 H 4.428317 8.595657 6.840219 3.884643 2.513980 48 H 3.065000 7.890087 5.743627 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809932 10.094662 7.337697 5.436658 42 H 11.095403 12.250685 13.926887 11.579343 9.494012 43 H 9.730043 11.174295 13.144498 11.550567 9.240101 44 H 6.035817 7.110374 9.065745 8.310230 6.116001 45 H 4.829707 5.526701 7.346527 6.682426 4.607640 46 H 5.809679 6.878676 8.454966 6.376963 4.040917 47 H 5.372875 6.965434 8.864084 7.541852 5.154614 48 H 6.703387 8.112803 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531882 0.000000 45 H 4.567287 7.200093 6.086208 1.772392 0.000000 46 H 3.494979 6.393855 6.057147 4.767434 4.407278 47 H 4.896817 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543203 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496558386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000017 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2420 1729. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 0.000000077 -0.000000154 2 9 0.000000239 0.000000685 0.000000383 3 9 0.000000139 0.000000789 0.000000149 4 8 0.000000011 0.000000120 0.000000041 5 7 0.000000296 -0.000000057 0.000000577 6 7 0.000000144 -0.000000163 0.000000372 7 7 0.000000546 -0.000000036 0.000000727 8 7 -0.000000132 -0.000000096 -0.000000250 9 7 -0.000000399 -0.000001492 -0.000000717 10 6 0.000000223 -0.000000272 0.000000668 11 6 0.000000284 0.000000048 0.000000656 12 6 0.000000147 0.000000125 0.000000352 13 6 0.000000012 0.000000240 0.000000062 14 6 -0.000000037 0.000000379 -0.000000044 15 6 -0.000000099 0.000000513 -0.000000275 16 6 -0.000000037 0.000000094 -0.000000085 17 6 -0.000000171 -0.000000249 -0.000000186 18 6 -0.000000122 -0.000000273 -0.000000378 19 6 -0.000000579 -0.000001140 -0.000000840 20 6 -0.000000204 -0.000000569 -0.000000377 21 6 -0.000000213 -0.000000814 -0.000000273 22 6 -0.000000195 -0.000001069 -0.000000511 23 6 -0.000000236 -0.000001083 -0.000000526 24 6 -0.000000279 -0.000000829 -0.000000383 25 6 -0.000000203 -0.000000572 -0.000000481 26 6 0.000000110 0.000000507 0.000000185 27 6 0.000000034 0.000000572 0.000000188 28 6 0.000000151 0.000000766 0.000000249 29 6 0.000000204 0.000000964 0.000000337 30 6 0.000000212 0.000000944 0.000000431 31 6 0.000000253 0.000000670 0.000000386 32 1 0.000000280 -0.000000433 0.000000612 33 1 0.000000363 0.000000317 0.000000693 34 1 -0.000000034 -0.000000013 -0.000000128 35 1 0.000000055 0.000000436 0.000000073 36 1 -0.000000177 -0.000000343 -0.000000282 37 1 -0.000000204 -0.000000793 -0.000000328 38 1 -0.000000315 -0.000001192 -0.000000530 39 1 -0.000000365 -0.000000786 -0.000000632 40 1 -0.000000237 -0.000000384 -0.000000449 41 1 0.000000044 0.000000394 0.000000029 42 1 0.000000247 0.000001146 0.000000397 43 1 0.000000301 0.000001084 0.000000502 44 1 0.000000236 0.000000232 0.000000474 45 1 0.000000161 -0.000000085 0.000000238 46 1 -0.000000179 0.000000393 -0.000000372 47 1 -0.000000165 0.000000558 -0.000000378 48 1 -0.000000079 0.000000690 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000037 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 105 DE= -1.36D-12 DEPred=-7.16D-12 R= 1.90D-01 Trust test= 1.90D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00214 0.00242 0.00317 0.00392 0.00554 Eigenvalues --- 0.00809 0.00943 0.01311 0.01478 0.01640 Eigenvalues --- 0.01795 0.01918 0.02042 0.02067 0.02078 Eigenvalues --- 0.02129 0.02142 0.02154 0.02175 0.02187 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02266 0.02281 0.02291 0.02425 Eigenvalues --- 0.02478 0.02496 0.03106 0.04618 0.04725 Eigenvalues --- 0.04896 0.05175 0.05510 0.05550 0.05586 Eigenvalues --- 0.05925 0.06034 0.06196 0.06645 0.07291 Eigenvalues --- 0.07396 0.08453 0.08662 0.09857 0.12596 Eigenvalues --- 0.15119 0.15478 0.15680 0.15943 0.15971 Eigenvalues --- 0.15992 0.16002 0.16004 0.16009 0.16015 Eigenvalues --- 0.16029 0.16107 0.16232 0.16988 0.18608 Eigenvalues --- 0.19240 0.19402 0.20817 0.21839 0.22039 Eigenvalues --- 0.22238 0.22668 0.22999 0.23387 0.23715 Eigenvalues --- 0.23986 0.24470 0.24672 0.24835 0.24995 Eigenvalues --- 0.25055 0.25203 0.25802 0.26211 0.26996 Eigenvalues --- 0.27172 0.28747 0.29383 0.29997 0.31151 Eigenvalues --- 0.32548 0.33485 0.34448 0.34484 0.34532 Eigenvalues --- 0.34656 0.34708 0.34824 0.34966 0.35351 Eigenvalues --- 0.35414 0.35444 0.35461 0.35500 0.35527 Eigenvalues --- 0.35718 0.35972 0.36119 0.36492 0.36678 Eigenvalues --- 0.39460 0.40629 0.41014 0.41984 0.42339 Eigenvalues --- 0.43252 0.44243 0.45348 0.45728 0.46531 Eigenvalues --- 0.46765 0.46905 0.47112 0.47455 0.47575 Eigenvalues --- 0.47931 0.48355 0.49328 0.51237 0.52285 Eigenvalues --- 0.52589 0.53855 0.54266 0.56394 0.59331 Eigenvalues --- 0.64292 0.67814 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.49332646D-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= 2.14422615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26631 D6 -0.83813 -0.00000 0.00000 0.00001 0.00001 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00001 0.00001 -2.93647 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 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0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.227570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977468 6.695199 2 9 0 -2.003129 10.812774 2.790483 3 9 0 2.382331 9.359608 -0.049473 4 8 0 1.084526 8.430861 4.470820 5 7 0 1.112614 11.208237 5.094551 6 7 0 2.114111 10.936111 5.958499 7 7 0 2.699050 12.629206 4.575605 8 7 0 -0.487527 7.380564 6.491539 9 7 0 3.764025 4.202897 11.977351 10 6 0 3.038407 11.812932 5.606712 11 6 0 1.479374 12.215150 4.279688 12 6 0 -0.110890 10.438695 5.110344 13 6 0 -0.054234 9.196524 4.177880 14 6 0 -1.351268 8.341299 4.376555 15 6 0 -1.364432 7.115306 3.453926 16 6 0 -1.472843 7.893725 5.807509 17 6 0 -2.182967 7.278228 8.052159 18 6 0 -0.862868 7.032153 7.771472 19 6 0 2.980638 4.685575 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109520 6.367884 10.064135 22 6 0 0.820627 5.792439 10.914125 23 6 0 2.016766 5.277909 10.392549 24 6 0 2.266467 5.349274 9.015130 25 6 0 1.326692 5.924097 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183166 9.291828 1.968384 28 6 0 1.294973 9.718856 0.653791 29 6 0 0.327561 10.500700 0.041342 30 6 0 -0.791201 10.863457 0.784794 31 6 0 -0.900689 10.436256 2.098347 32 1 0 3.989766 11.868481 6.118744 33 1 0 0.834769 12.611493 3.507598 34 1 0 0.911036 7.992850 5.326940 35 1 0 -2.211548 8.973730 4.140464 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019398 6.782778 10.485356 38 1 0 0.631879 5.746140 11.981242 39 1 0 3.191862 4.952039 8.611902 40 1 0 1.515561 5.972992 7.107182 41 1 0 1.958831 8.682242 2.414586 42 1 0 0.449145 10.815759 -0.988882 43 1 0 -1.580379 11.473008 0.358541 44 1 0 -0.939874 11.090014 4.828551 45 1 0 -0.258186 10.114534 6.141987 46 1 0 -0.481615 6.497547 3.633679 47 1 0 -2.257027 6.511274 3.636151 48 1 0 -1.367286 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442847 3.895250 5.611647 2.846690 0.000000 6 N 5.923749 5.196461 6.217156 3.090229 1.350354 7 N 7.629523 5.347576 5.672911 4.499308 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377568 9 N 9.350106 12.702325 13.158466 9.022383 10.172399 10 C 7.206463 5.860763 6.200134 4.067716 2.082461 11 C 6.598682 4.038839 5.264132 3.809630 1.346250 12 C 4.088244 3.016994 5.831320 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716193 3.810428 5.599011 2.960094 5.057617 16 C 1.738015 4.231370 7.163478 2.935199 4.263671 17 C 1.715054 6.341182 9.529455 4.983077 5.920580 18 C 2.543572 6.356378 8.781545 4.079587 5.339299 19 C 8.190033 11.585163 12.257486 7.987351 9.171817 20 C 3.983392 7.641380 9.480793 4.757585 6.050834 21 C 4.700281 8.732056 10.837195 6.080032 7.044104 22 C 6.074745 9.958460 11.634607 6.967574 7.955097 23 C 6.765589 10.226715 11.217385 6.773261 8.003441 24 C 6.297204 9.318021 9.912781 5.616398 7.143512 25 C 4.981809 7.997852 8.974256 4.478130 6.119556 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033971 4.687415 29 C 7.840894 3.617635 2.352110 4.947475 5.162542 30 C 6.927193 2.343956 3.609553 4.798193 4.724129 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989814 6.935893 6.850196 4.793047 3.124563 33 H 6.787570 3.435594 5.061863 4.297425 2.136527 34 H 4.110211 4.783089 5.739212 0.977187 3.230070 35 H 2.843673 2.290845 6.229623 3.356776 4.117446 36 H 2.449403 7.251534 10.609173 6.046983 6.844219 37 H 4.424573 8.741834 11.366373 6.581590 7.293212 38 H 6.771749 10.820540 12.683033 7.988683 8.802961 39 H 7.122531 9.758333 9.751996 5.804449 7.472285 40 H 4.925500 7.378249 7.964808 3.630057 5.623241 41 H 6.562142 4.514155 2.590320 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132079 43 H 7.368069 2.555185 4.509547 5.767774 5.454550 44 H 4.155998 2.315403 6.150323 3.361140 2.073027 45 H 3.492622 3.842517 6.773213 2.725881 2.042646 46 H 4.210568 4.652652 5.473498 2.625129 5.183272 47 H 3.465304 4.391187 6.574228 3.943027 5.961784 48 H 4.611165 3.470750 4.882385 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432210 0.000000 9 N 9.180684 11.265997 7.633309 0.000000 10 C 1.321701 1.358179 5.732453 9.951090 0.000000 11 C 2.203915 1.321597 5.668704 11.343273 2.086470 12 C 2.432576 3.602784 3.376643 10.052657 3.471741 13 C 3.301286 4.418378 2.972956 10.017342 4.295530 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742100 6.940688 3.172762 10.364940 6.788754 16 C 4.705864 6.430168 1.304637 8.894602 5.979288 17 C 6.019003 8.034519 2.306626 7.760896 7.335291 18 C 5.233562 7.363955 1.378586 6.863107 6.539265 19 C 8.245625 10.389554 6.487468 1.163013 9.101145 20 C 5.623007 7.863523 2.462836 5.393642 6.844602 21 C 6.532188 8.787274 3.732540 4.832382 7.708866 22 C 7.258698 9.510347 4.877774 3.510083 8.326675 23 C 7.189265 9.399145 5.090239 2.592327 8.164222 24 C 6.370162 8.537795 4.251958 3.511639 7.347931 25 C 5.536002 7.732268 2.870936 4.834363 6.648131 26 C 4.037263 4.386130 4.430074 11.353619 4.670808 27 C 4.414901 4.498178 5.186817 11.521175 4.799512 28 C 5.503874 5.081555 6.536376 12.835303 5.652977 29 C 6.196298 5.542025 7.211425 13.926231 6.328032 30 C 5.934083 5.447015 6.692510 13.798060 6.230433 31 C 4.923378 4.889167 5.367316 12.578117 5.451636 32 H 2.100731 2.150797 6.350317 9.650669 1.081825 33 H 3.232730 2.148604 6.165630 12.289090 3.146427 34 H 3.241766 5.025665 1.920198 8.168919 4.381440 35 H 5.086012 6.137249 3.322344 10.949205 6.145973 36 H 6.887749 8.923056 3.350449 7.716745 8.187712 37 H 6.896484 9.106742 4.073182 5.635864 8.097494 38 H 8.087413 10.319557 5.836202 3.491698 9.123156 39 H 6.634095 8.687546 4.891992 3.494972 7.491767 40 H 5.129355 7.219052 2.524408 5.648661 6.218953 41 H 4.202780 4.560312 4.929562 10.713063 4.599606 42 H 7.145118 6.270102 8.284601 14.927879 7.155452 43 H 6.730309 6.118328 7.453595 14.711013 6.999431 44 H 3.259954 3.959150 4.090252 10.984734 4.117629 45 H 2.517231 4.185974 2.765750 9.229144 3.746813 46 H 5.642999 6.971449 2.991174 9.638866 6.673585 47 H 6.639227 7.929336 3.469875 10.543115 7.748052 48 H 6.090173 6.953723 4.180072 11.327870 6.995308 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387392 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897248 3.919184 2.563630 1.534430 0.000000 16 C 5.452022 2.969482 2.522980 1.504239 2.481339 17 C 7.212314 4.789188 4.818858 3.915598 4.673359 18 C 6.673988 4.387665 4.272270 3.671221 4.347377 19 C 10.380644 8.974901 8.933167 8.921608 9.263518 20 C 7.389527 5.369216 5.285665 4.934195 5.478726 21 C 8.377048 6.411829 6.530869 6.146940 6.769661 22 C 9.257479 7.492616 7.598037 7.345314 7.885368 23 C 9.261813 7.685202 7.633263 7.544548 7.934294 24 C 8.377601 6.841154 6.601968 6.599743 6.872358 25 C 7.400257 5.642006 5.346224 5.237601 5.562119 26 C 3.316557 2.517995 1.524987 2.537873 2.998596 27 C 3.738407 3.586335 2.534190 3.623003 3.665289 28 C 4.405976 4.728158 3.809514 4.770663 4.657431 29 C 4.714827 5.088307 4.354032 5.125968 5.096024 30 C 4.381423 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221134 6.633467 7.639461 33 H 1.081077 2.860790 3.591883 4.875285 5.920088 34 H 4.387205 2.659587 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154688 36 H 8.130627 5.747298 5.878159 4.951789 5.672469 37 H 8.617705 6.563678 6.822167 6.313207 7.047740 38 H 10.093576 8.353503 8.559694 8.276412 8.864254 39 H 8.628643 7.298800 6.943583 7.075683 7.214171 40 H 6.852778 5.155114 4.629927 4.613449 4.790148 41 H 4.023671 3.825701 2.725092 3.862943 3.818324 42 H 5.547748 6.136479 5.437899 6.176759 6.059782 43 H 5.028744 5.080240 4.700942 5.099463 5.349543 44 H 2.723957 1.091256 2.189301 2.815845 4.227074 45 H 3.301494 1.091358 2.177625 2.730557 4.176699 46 H 6.078963 4.225000 2.786268 2.169697 1.092385 47 H 6.849017 4.712089 3.515158 2.172001 1.093063 48 H 5.880947 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535881 1.469568 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718047 1.403015 22 C 5.979376 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453007 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297917 6.766873 27 C 4.873188 7.238629 6.555015 10.530687 7.372202 28 C 6.128027 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992234 8.555867 12.917001 9.551130 30 C 5.874659 8.222255 7.968545 12.737741 9.099773 31 C 4.533178 6.860412 6.616169 11.497047 7.771503 32 H 6.762813 7.931654 7.047669 8.894234 7.142129 33 H 5.733411 7.629121 7.224378 11.296847 8.087429 34 H 2.433855 4.184537 3.169449 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648684 2.674499 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275429 9.765559 6.905902 42 H 7.643511 10.058954 9.632282 13.934539 10.621398 43 H 6.520283 8.783567 8.671077 13.632543 9.877081 44 H 3.385067 5.144574 5.013278 9.890847 6.134812 45 H 2.553284 3.924050 3.538635 8.137552 4.486000 46 H 2.767199 4.798649 4.189569 8.574600 5.085537 47 H 2.690894 4.482726 4.394983 9.433022 5.580773 48 H 3.436289 5.707282 5.403939 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081605 9.037363 7.929034 6.717918 27 C 8.704118 9.612671 9.368725 8.147019 7.061718 28 C 10.087427 10.996190 10.727833 9.484147 8.423174 29 C 10.850235 11.858678 11.716589 10.527366 9.385010 30 C 10.333491 11.441877 11.462634 10.367931 9.136647 31 C 8.979497 10.111672 10.193816 9.151511 7.888626 32 H 7.913711 8.364054 8.098999 7.338861 6.830110 33 H 9.102885 10.067589 10.128235 9.226186 8.169182 34 H 5.111072 6.005548 5.852686 4.735867 3.543502 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084778 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255297 9.049234 8.674142 7.400710 6.416703 42 H 11.927485 12.924911 12.753910 11.544063 10.423575 43 H 11.064550 12.225140 12.328829 11.279845 10.015878 44 H 7.099250 8.258201 8.572069 7.795138 6.558497 45 H 5.426116 6.528219 6.829028 6.110363 4.919284 46 H 6.442517 7.429529 7.308334 6.150651 4.920406 47 H 6.778740 7.934581 8.089216 7.123599 5.811794 48 H 7.832748 8.935560 8.935736 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641982 5.633971 6.461308 7.226160 7.233169 33 H 3.159556 3.675696 4.089420 4.089944 3.621197 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764715 4.042673 5.000779 5.057817 4.104751 36 H 7.302341 8.314801 9.602633 10.032605 9.217938 37 H 8.342187 9.147975 10.518390 11.167573 10.526392 38 H 10.059778 10.636407 12.022201 12.855336 12.392439 39 H 8.152410 8.185656 9.468488 10.604073 10.586467 40 H 5.899030 6.126370 7.465012 8.475705 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324068 3.654136 4.734218 5.439199 5.222371 47 H 4.008188 4.727352 5.639127 5.959720 5.405588 48 H 2.666690 3.192149 3.927893 4.235057 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490871 0.000000 33 H 3.119208 4.162229 0.000000 34 H 4.435808 5.012589 4.964644 0.000000 35 H 2.833298 7.123866 4.786846 3.481433 0.000000 36 H 7.858161 8.734126 8.552680 5.226872 5.206686 37 H 9.148984 8.367998 9.279061 5.639158 6.817561 38 H 11.046156 9.117420 10.907653 7.028895 8.943165 39 H 9.447328 7.395246 9.501424 5.023910 8.084837 40 H 7.130737 6.469582 7.582228 2.759445 5.630024 41 H 3.369485 5.291275 4.230509 3.170954 4.522796 42 H 3.390732 8.010154 4.857129 6.933381 6.064862 43 H 2.136296 8.022646 4.128638 6.557716 4.576867 44 H 2.807659 5.154799 2.684991 3.642347 2.563060 45 H 4.106986 4.595864 3.790694 2.555958 3.020455 46 H 4.248094 7.417258 6.255326 2.653778 3.062839 47 H 4.428316 8.595659 6.840205 3.884643 2.513979 48 H 3.064998 7.890099 5.743601 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809946 10.094673 7.337678 5.436634 42 H 11.095403 12.250702 13.926901 11.579326 9.493993 43 H 9.730046 11.174316 13.144516 11.550554 9.240085 44 H 6.035833 7.110419 9.065781 8.310219 6.115982 45 H 4.829714 5.526744 7.346563 6.682415 4.607618 46 H 5.809673 6.878666 8.454957 6.376969 4.040927 47 H 5.372869 6.965418 8.864071 7.541863 5.154631 48 H 6.703383 8.112799 9.924997 8.087716 5.702604 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987246 4.531878 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494976 6.393852 6.057147 4.767440 4.407281 47 H 4.896814 6.873346 5.984930 4.911372 4.822661 48 H 3.556670 5.131634 4.543201 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498286007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000024 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1443 955. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2818 2697. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000029 0.000000063 2 9 0.000000194 0.000000688 0.000000396 3 9 0.000000065 0.000000832 0.000000178 4 8 0.000000032 0.000000083 -0.000000287 5 7 0.000000070 -0.000000022 0.000000436 6 7 0.000000350 -0.000000267 0.000000667 7 7 0.000000122 -0.000000026 0.000000821 8 7 -0.000000066 -0.000000071 -0.000000277 9 7 -0.000000498 -0.000001428 -0.000000804 10 6 0.000000350 -0.000000369 0.000000391 11 6 0.000000482 0.000000195 0.000000692 12 6 0.000000330 0.000000055 0.000000261 13 6 0.000000198 0.000000365 0.000000235 14 6 0.000000083 0.000000143 -0.000000049 15 6 -0.000000175 0.000000541 -0.000000212 16 6 -0.000000136 0.000000056 -0.000000180 17 6 -0.000000136 -0.000000162 -0.000000404 18 6 -0.000000239 -0.000000407 0.000000054 19 6 -0.000000186 -0.000001390 -0.000000514 20 6 -0.000000208 -0.000000505 -0.000000430 21 6 -0.000000262 -0.000000755 -0.000000515 22 6 -0.000000317 -0.000000974 -0.000000521 23 6 -0.000000379 -0.000001008 -0.000000510 24 6 -0.000000412 -0.000000748 -0.000000727 25 6 -0.000000250 -0.000000575 -0.000000430 26 6 0.000000185 0.000000519 0.000000181 27 6 0.000000212 0.000000479 0.000000077 28 6 0.000000064 0.000000805 0.000000133 29 6 0.000000294 0.000000970 0.000000380 30 6 0.000000276 0.000000906 0.000000439 31 6 0.000000025 0.000000798 0.000000138 32 1 0.000000276 -0.000000445 0.000000623 33 1 0.000000386 0.000000311 0.000000758 34 1 -0.000000121 -0.000000096 0.000000163 35 1 0.000000069 0.000000557 0.000000043 36 1 -0.000000122 -0.000000378 -0.000000282 37 1 -0.000000179 -0.000000762 -0.000000305 38 1 -0.000000288 -0.000001185 -0.000000455 39 1 -0.000000309 -0.000000845 -0.000000608 40 1 -0.000000230 -0.000000427 -0.000000455 41 1 0.000000003 0.000000417 0.000000081 42 1 0.000000258 0.000001125 0.000000440 43 1 0.000000291 0.000001075 0.000000523 44 1 0.000000211 0.000000228 0.000000409 45 1 0.000000073 -0.000000013 0.000000368 46 1 -0.000000127 0.000000427 -0.000000355 47 1 -0.000000155 0.000000545 -0.000000390 48 1 -0.000000070 0.000000707 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001428 RMS 0.000000471 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 0.000000055 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 106 DE= 2.73D-12 DEPred=-1.23D-11 R=-2.22D-01 Trust test=-2.22D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 Eigenvalues --- 0.00216 0.00262 0.00305 0.00394 0.00498 Eigenvalues --- 0.00817 0.00946 0.01312 0.01472 0.01639 Eigenvalues --- 0.01795 0.01918 0.02044 0.02067 0.02077 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02280 0.02294 0.02423 Eigenvalues --- 0.02479 0.02493 0.03113 0.04610 0.04727 Eigenvalues --- 0.04883 0.05172 0.05513 0.05559 0.05585 Eigenvalues --- 0.05834 0.06073 0.06208 0.06645 0.07331 Eigenvalues --- 0.07427 0.08438 0.08690 0.09853 0.12565 Eigenvalues --- 0.15072 0.15452 0.15744 0.15941 0.15967 Eigenvalues --- 0.15993 0.16002 0.16004 0.16009 0.16017 Eigenvalues --- 0.16031 0.16109 0.16227 0.16983 0.18685 Eigenvalues --- 0.19204 0.19429 0.20764 0.21818 0.22043 Eigenvalues --- 0.22307 0.22692 0.23000 0.23383 0.23713 Eigenvalues --- 0.23988 0.24484 0.24668 0.24834 0.24996 Eigenvalues --- 0.25060 0.25202 0.25796 0.26229 0.26961 Eigenvalues --- 0.27160 0.28755 0.29386 0.30022 0.31124 Eigenvalues --- 0.32574 0.33553 0.34447 0.34484 0.34532 Eigenvalues --- 0.34664 0.34707 0.34822 0.34956 0.35350 Eigenvalues --- 0.35414 0.35446 0.35461 0.35500 0.35527 Eigenvalues --- 0.35717 0.35973 0.36114 0.36495 0.36758 Eigenvalues --- 0.39501 0.40711 0.41077 0.42067 0.42332 Eigenvalues --- 0.43254 0.44367 0.45336 0.45629 0.46509 Eigenvalues --- 0.46765 0.46933 0.47166 0.47440 0.47570 Eigenvalues --- 0.47933 0.48379 0.49271 0.51290 0.52179 Eigenvalues --- 0.52705 0.53908 0.54256 0.56442 0.59294 Eigenvalues --- 0.64158 0.67826 1.26227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.03433387D-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= 2.15860684D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.501341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977463 6.695196 2 9 0 -2.003126 10.812770 2.790486 3 9 0 2.382341 9.359621 -0.049469 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208235 5.094552 6 7 0 2.114129 10.936096 5.958472 7 7 0 2.699022 12.629235 4.575611 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038409 11.812935 5.606688 11 6 0 1.479344 12.215175 4.279709 12 6 0 -0.110888 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115300 3.453921 16 6 0 -1.472843 7.893717 5.807505 17 6 0 -2.182968 7.278226 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980633 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109508 6.367915 10.064138 22 6 0 0.820639 5.792471 10.914130 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266450 5.349241 9.015128 25 6 0 1.326676 5.924064 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291831 1.968386 28 6 0 1.294981 9.718864 0.653795 29 6 0 0.327568 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989778 11.868480 6.118701 33 1 0 0.834718 12.611533 3.507643 34 1 0 0.911039 7.992840 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733153 7.070300 8.958602 37 1 0 -1.019372 6.782837 10.485360 38 1 0 0.631901 5.746199 11.981251 39 1 0 3.191833 4.951980 8.611898 40 1 0 1.515533 5.972934 7.107175 41 1 0 1.958839 8.682246 2.414587 42 1 0 0.449153 10.815772 -0.988876 43 1 0 -1.580375 11.473012 0.358546 44 1 0 -0.939876 11.090000 4.828560 45 1 0 -0.258179 10.114520 6.141991 46 1 0 -0.481608 6.497543 3.633674 47 1 0 -2.257021 6.511266 3.636144 48 1 0 -1.367279 7.422571 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611642 2.846700 0.000000 6 N 5.923762 5.196454 6.217119 3.090219 1.350354 7 N 7.629520 5.347562 5.672920 4.499334 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377571 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206472 5.860751 6.200103 4.067721 2.082461 11 C 6.598671 4.038827 5.264159 3.809661 1.346250 12 C 4.088239 3.016997 5.831319 2.422688 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057618 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341176 9.529458 4.983078 5.920578 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757584 6.050833 21 C 4.700281 8.732041 10.837188 6.080022 7.044080 22 C 6.074745 9.958445 11.634602 6.967565 7.955076 23 C 6.765588 10.226710 11.217389 6.773259 8.003441 24 C 6.297202 9.318026 9.912795 5.616407 7.143534 25 C 4.981807 7.997857 8.974270 4.478141 6.119581 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687409 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989829 6.935881 6.850149 4.793046 3.124563 33 H 6.787548 3.435582 5.061928 4.297466 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844217 37 H 4.424574 8.741809 11.366358 6.581571 7.293170 38 H 6.771749 10.820520 12.683023 7.988669 8.802928 39 H 7.122529 9.758345 9.752018 5.804466 7.472323 40 H 4.925497 7.378264 7.964833 3.630083 5.623289 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155984 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842523 6.773211 2.725881 2.042648 46 H 4.210572 4.652652 5.473503 2.625123 5.183274 47 H 3.465309 4.391188 6.574233 3.943023 5.961786 48 H 4.611168 3.470751 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180689 11.266019 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951109 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301276 4.418386 2.972955 10.017338 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742091 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979297 17 C 6.019017 8.034518 2.306626 7.760895 7.335304 18 C 5.233573 7.363963 1.378587 6.863106 6.539279 19 C 8.245631 10.389575 6.487468 1.163013 9.101164 20 C 5.623016 7.863534 2.462835 5.393642 6.844618 21 C 6.532176 8.787257 3.732536 4.832382 7.708857 22 C 7.258687 9.510335 4.877771 3.510083 8.326670 23 C 7.189272 9.399164 5.090238 2.592327 8.164241 24 C 6.370189 8.537842 4.251959 3.511639 7.347975 25 C 5.536033 7.732315 2.870939 4.834363 6.648176 26 C 4.037242 4.386132 4.430074 11.353617 4.670793 27 C 4.414870 4.498187 5.186820 11.521175 4.799491 28 C 5.503840 5.081558 6.536378 12.835305 5.652949 29 C 6.196268 5.542018 7.211426 13.926231 6.328003 30 C 5.934062 5.447002 6.692510 13.798058 6.230409 31 C 4.923361 4.889158 5.367315 12.578114 5.451619 32 H 2.100731 2.150797 6.350332 9.650696 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241761 5.025687 1.920200 8.168917 4.381448 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887765 8.923054 3.350449 7.716743 8.187725 37 H 6.896457 9.106699 4.073176 5.635865 8.097464 38 H 8.087391 10.319528 5.836199 3.491699 9.123136 39 H 6.634136 8.687619 4.891995 3.494971 7.491831 40 H 5.129407 7.219128 2.524415 5.648661 6.219022 41 H 4.202746 4.560330 4.929565 10.713065 4.599586 42 H 7.145087 6.270093 8.284602 14.927880 7.155421 43 H 6.730290 6.118310 7.453594 14.711010 6.999407 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517243 4.185974 2.765743 9.229130 3.746820 46 H 5.642987 6.971463 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469876 10.543117 7.748052 48 H 6.090160 6.953731 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789180 4.818857 3.915598 4.673364 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377023 6.411801 6.530855 6.146936 6.769666 22 C 9.257459 7.492590 7.598025 7.345311 7.885373 23 C 9.261821 7.685191 7.633259 7.544547 7.934296 24 C 8.377636 6.841160 6.601974 6.599745 6.872355 25 C 7.400293 5.642015 5.346232 5.237603 5.562116 26 C 3.316571 2.517995 1.524988 2.537874 2.998598 27 C 3.738432 3.586334 2.534190 3.623005 3.665292 28 C 4.405997 4.728158 3.809514 4.770664 4.657435 29 C 4.714838 5.088307 4.354032 5.125969 5.096028 30 C 4.381424 4.399277 3.851600 4.424444 4.636973 31 C 3.686112 3.113827 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591905 4.875294 5.920110 34 H 4.387228 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130616 5.747290 5.878157 4.951790 5.672474 37 H 8.617656 6.563636 6.822144 6.313199 7.047747 38 H 10.093540 8.353469 8.559676 8.276407 8.864261 39 H 8.628701 7.298817 6.943596 7.075687 7.214166 40 H 6.852843 5.155142 4.629947 4.613455 4.790140 41 H 4.023702 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136479 5.437900 6.176760 6.059786 43 H 5.028737 5.080241 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730559 4.176700 46 H 6.078981 4.224997 2.786265 2.169696 1.092385 47 H 6.849027 4.712088 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238631 6.555017 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579246 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931674 7.047689 8.894261 7.142152 33 H 5.733410 7.629102 7.224372 11.296855 8.087427 34 H 2.433858 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829288 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877077 44 H 3.385057 5.144558 5.013263 9.890833 6.134797 45 H 2.553283 3.924042 3.538625 8.137538 4.485987 46 H 2.767200 4.798654 4.189573 8.574603 5.085540 47 H 2.690895 4.482731 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081594 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061730 28 C 10.087418 10.996183 10.727835 9.484158 8.423186 29 C 10.850224 11.858669 11.716589 10.527376 9.385021 30 C 10.333478 11.441866 11.462632 10.367938 9.136656 31 C 8.979484 10.111660 10.193813 9.151518 7.888634 32 H 7.913711 8.364057 8.099026 7.338912 6.830161 33 H 9.102854 10.067564 10.128240 9.226220 8.169216 34 H 5.111062 6.005539 5.852684 4.735874 3.543513 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674144 7.400722 6.416717 42 H 11.927474 12.924902 12.753910 11.544073 10.423586 43 H 11.064536 12.225128 12.328826 11.279851 10.015885 44 H 7.099216 8.258171 8.572055 7.795139 6.558500 45 H 5.426084 6.528190 6.829014 6.110365 4.919290 46 H 6.442525 7.429537 7.308337 6.150648 4.920402 47 H 6.778752 7.934591 8.089217 7.123592 5.811786 48 H 7.832752 8.935564 8.935738 7.822560 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641960 5.633938 6.461267 7.226120 7.233138 33 H 3.159592 3.675752 4.089478 4.089987 3.621220 34 H 3.196343 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342166 9.147957 10.518373 11.167553 10.526370 38 H 10.059762 10.636394 12.022188 12.855321 12.392422 39 H 8.152425 8.185675 9.468508 10.604091 10.586482 40 H 5.899051 6.126394 7.465036 8.475727 8.319297 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654139 4.734222 5.439202 5.222373 47 H 4.008190 4.727355 5.639131 5.959724 5.405591 48 H 2.666692 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490848 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012594 4.964674 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734149 8.552656 5.226872 5.206688 37 H 9.148961 8.367978 9.279003 5.639141 6.817552 38 H 11.046138 9.117408 10.907610 7.028882 8.943159 39 H 9.447343 7.395317 9.501482 5.023924 8.084841 40 H 7.130756 6.469654 7.582291 2.759471 5.630030 41 H 3.369485 5.291243 4.230569 3.170955 4.522796 42 H 3.390732 8.010110 4.857170 6.933383 6.064861 43 H 2.136295 8.022616 4.128646 6.557717 4.576864 44 H 2.807661 5.154801 2.684971 3.642343 2.563054 45 H 4.106989 4.595874 3.790684 2.555955 3.020460 46 H 4.248094 7.417251 6.255356 2.653776 3.062839 47 H 4.428317 8.595657 6.840220 3.884643 2.513980 48 H 3.065000 7.890086 5.743628 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809930 10.094661 7.337699 5.436660 42 H 11.095403 12.250683 13.926886 11.579344 9.494013 43 H 9.730043 11.174293 13.144497 11.550568 9.240102 44 H 6.035817 7.110371 9.065742 8.310232 6.116003 45 H 4.829707 5.526697 7.346524 6.682428 4.607643 46 H 5.809679 6.878677 8.454967 6.376963 4.040916 47 H 5.372875 6.965436 8.864085 7.541851 5.154612 48 H 6.703387 8.112804 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531882 0.000000 45 H 4.567288 7.200093 6.086209 1.772392 0.000000 46 H 3.494979 6.393855 6.057148 4.767434 4.407278 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543204 4.416431 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496380342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000026 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2438 611. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 0.000000074 -0.000000140 2 9 0.000000228 0.000000686 0.000000392 3 9 0.000000132 0.000000789 0.000000160 4 8 0.000000019 0.000000115 0.000000055 5 7 0.000000259 -0.000000066 0.000000580 6 7 0.000000153 -0.000000206 0.000000412 7 7 0.000000562 -0.000000112 0.000000806 8 7 -0.000000070 -0.000000127 -0.000000226 9 7 -0.000000418 -0.000001481 -0.000000728 10 6 0.000000239 -0.000000166 0.000000576 11 6 0.000000312 0.000000101 0.000000614 12 6 0.000000127 0.000000139 0.000000347 13 6 0.000000004 0.000000212 0.000000063 14 6 -0.000000026 0.000000380 -0.000000062 15 6 -0.000000106 0.000000513 -0.000000275 16 6 -0.000000107 0.000000118 -0.000000103 17 6 -0.000000159 -0.000000248 -0.000000200 18 6 -0.000000148 -0.000000275 -0.000000356 19 6 -0.000000440 -0.000001223 -0.000000723 20 6 -0.000000198 -0.000000568 -0.000000380 21 6 -0.000000221 -0.000000810 -0.000000314 22 6 -0.000000296 -0.000001022 -0.000000478 23 6 -0.000000282 -0.000001055 -0.000000576 24 6 -0.000000258 -0.000000829 -0.000000471 25 6 -0.000000252 -0.000000540 -0.000000483 26 6 0.000000094 0.000000511 0.000000189 27 6 0.000000045 0.000000570 0.000000174 28 6 0.000000150 0.000000778 0.000000227 29 6 0.000000200 0.000000954 0.000000359 30 6 0.000000230 0.000000939 0.000000418 31 6 0.000000259 0.000000672 0.000000373 32 1 0.000000267 -0.000000451 0.000000617 33 1 0.000000347 0.000000320 0.000000698 34 1 -0.000000034 -0.000000004 -0.000000141 35 1 0.000000053 0.000000441 0.000000075 36 1 -0.000000176 -0.000000334 -0.000000296 37 1 -0.000000188 -0.000000799 -0.000000322 38 1 -0.000000300 -0.000001195 -0.000000507 39 1 -0.000000346 -0.000000804 -0.000000628 40 1 -0.000000231 -0.000000397 -0.000000440 41 1 0.000000045 0.000000390 0.000000036 42 1 0.000000246 0.000001148 0.000000399 43 1 0.000000301 0.000001085 0.000000504 44 1 0.000000242 0.000000231 0.000000484 45 1 0.000000170 -0.000000096 0.000000243 46 1 -0.000000176 0.000000390 -0.000000370 47 1 -0.000000164 0.000000559 -0.000000378 48 1 -0.000000078 0.000000692 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001481 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000028 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= -1.55D-11 DEPred=-1.50D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 Eigenvalues --- 0.00218 0.00249 0.00315 0.00395 0.00537 Eigenvalues --- 0.00811 0.00944 0.01312 0.01477 0.01640 Eigenvalues --- 0.01795 0.01918 0.02044 0.02067 0.02078 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02266 0.02281 0.02292 0.02424 Eigenvalues --- 0.02478 0.02495 0.03108 0.04618 0.04725 Eigenvalues --- 0.04893 0.05171 0.05510 0.05553 0.05587 Eigenvalues --- 0.05913 0.06054 0.06198 0.06646 0.07295 Eigenvalues --- 0.07403 0.08461 0.08670 0.09855 0.12588 Eigenvalues --- 0.15103 0.15471 0.15689 0.15942 0.15967 Eigenvalues --- 0.15993 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16031 0.16108 0.16229 0.16991 0.18639 Eigenvalues --- 0.19213 0.19425 0.20783 0.21838 0.22039 Eigenvalues --- 0.22266 0.22669 0.22998 0.23385 0.23713 Eigenvalues --- 0.23993 0.24472 0.24671 0.24836 0.24998 Eigenvalues --- 0.25055 0.25202 0.25798 0.26215 0.26991 Eigenvalues --- 0.27166 0.28748 0.29383 0.30042 0.31164 Eigenvalues --- 0.32556 0.33529 0.34448 0.34483 0.34532 Eigenvalues --- 0.34660 0.34715 0.34823 0.34972 0.35352 Eigenvalues --- 0.35414 0.35445 0.35461 0.35500 0.35528 Eigenvalues --- 0.35718 0.35973 0.36123 0.36506 0.36675 Eigenvalues --- 0.39509 0.40661 0.41081 0.42047 0.42337 Eigenvalues --- 0.43250 0.44296 0.45343 0.45665 0.46516 Eigenvalues --- 0.46764 0.46933 0.47118 0.47450 0.47581 Eigenvalues --- 0.47935 0.48393 0.49328 0.51253 0.52208 Eigenvalues --- 0.52632 0.53854 0.54284 0.56424 0.59339 Eigenvalues --- 0.64252 0.67789 1.26238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.59887419D-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= 2.17859887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 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0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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D29 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91815 -0.00000 0.00000 -0.00001 -0.00001 0.91814 D31 3.03379 -0.00000 0.00000 -0.00001 -0.00001 3.03379 D32 -1.13545 -0.00000 0.00000 -0.00001 -0.00001 -1.13545 D33 3.04831 -0.00000 0.00000 -0.00001 -0.00001 3.04830 D34 -1.11923 -0.00000 0.00000 -0.00001 -0.00001 -1.11923 D35 0.99472 -0.00000 0.00000 -0.00000 -0.00000 0.99471 D36 -1.14767 -0.00000 0.00000 -0.00000 -0.00000 -1.14767 D37 0.96798 0.00000 0.00000 -0.00000 -0.00000 0.96798 D38 3.08193 0.00000 0.00000 -0.00000 -0.00000 3.08192 D39 -1.05376 -0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01136 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 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0.00000 0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.487174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695199 2 9 0 -2.003129 10.812773 2.790484 3 9 0 2.382334 9.359612 -0.049471 4 8 0 1.084526 8.430858 4.470819 5 7 0 1.112613 11.208236 5.094551 6 7 0 2.114115 10.936107 5.958493 7 7 0 2.699044 12.629212 4.575606 8 7 0 -0.487528 7.380562 6.491538 9 7 0 3.764025 4.202898 11.977352 10 6 0 3.038408 11.812932 5.606706 11 6 0 1.479367 12.215156 4.279693 12 6 0 -0.110890 10.438692 5.110345 13 6 0 -0.054233 9.196522 4.177880 14 6 0 -1.351268 8.341297 4.376554 15 6 0 -1.364431 7.115305 3.453924 16 6 0 -1.472844 7.893723 5.807508 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980637 4.685576 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109517 6.367891 10.064135 22 6 0 0.820630 5.792447 10.914126 23 6 0 2.016765 5.277909 10.392550 24 6 0 2.266463 5.349266 9.015130 25 6 0 1.326688 5.924090 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183168 9.291829 1.968384 28 6 0 1.294975 9.718858 0.653792 29 6 0 0.327563 10.500702 0.041343 30 6 0 -0.791200 10.863458 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989768 11.868479 6.118734 33 1 0 0.834757 12.611503 3.507609 34 1 0 0.911036 7.992847 5.326940 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733153 7.070302 8.958604 37 1 0 -1.019392 6.782792 10.485357 38 1 0 0.631884 5.746155 11.981244 39 1 0 3.191855 4.952025 8.611901 40 1 0 1.515554 5.972979 7.107180 41 1 0 1.958833 8.682244 2.414586 42 1 0 0.449147 10.815763 -0.988881 43 1 0 -1.580378 11.473009 0.358542 44 1 0 -0.939875 11.090011 4.828553 45 1 0 -0.258185 10.114530 6.141988 46 1 0 -0.481613 6.497546 3.633677 47 1 0 -2.257025 6.511272 3.636149 48 1 0 -1.367284 7.422574 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895249 5.611646 2.846693 0.000000 6 N 5.923752 5.196460 6.217147 3.090227 1.350354 7 N 7.629522 5.347573 5.672912 4.499314 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702324 13.158466 9.022383 10.172398 10 C 7.206464 5.860761 6.200126 4.067716 2.082461 11 C 6.598679 4.038836 5.264138 3.809637 1.346250 12 C 4.088242 3.016995 5.831319 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716195 3.810428 5.599013 2.960093 5.057618 16 C 1.738015 4.231370 7.163479 2.935199 4.263671 17 C 1.715054 6.341180 9.529456 4.983077 5.920579 18 C 2.543572 6.356377 8.781546 4.079587 5.339299 19 C 8.190033 11.585162 12.257487 7.987351 9.171816 20 C 3.983391 7.641379 9.480794 4.757584 6.050833 21 C 4.700281 8.732053 10.837193 6.080030 7.044097 22 C 6.074745 9.958456 11.634606 6.967572 7.955091 23 C 6.765589 10.226714 11.217386 6.773260 8.003440 24 C 6.297204 9.318022 9.912784 5.616400 7.143517 25 C 4.981809 7.997853 8.974260 4.478133 6.119562 26 C 5.266008 2.375623 3.626511 2.358306 3.022820 27 C 6.424584 3.625135 2.348262 2.648241 3.667494 28 C 7.594473 4.079165 1.343870 4.033971 4.687413 29 C 7.840894 3.617635 2.352110 4.947475 5.162540 30 C 6.927193 2.343956 3.609552 4.798194 4.724127 31 C 5.606862 1.355061 4.068234 3.686640 3.691419 32 H 7.989817 6.935891 6.850184 4.793046 3.124563 33 H 6.787564 3.435592 5.061878 4.297435 2.136527 34 H 4.110212 4.783090 5.739212 0.977187 3.230072 35 H 2.843673 2.290845 6.229623 3.356775 4.117445 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741828 11.366369 6.581585 7.293202 38 H 6.771749 10.820536 12.683031 7.988680 8.802953 39 H 7.122531 9.758336 9.752001 5.804453 7.472293 40 H 4.925499 7.378252 7.964814 3.630063 5.623252 41 H 6.562142 4.514155 2.590321 2.248488 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132077 43 H 7.368068 2.555185 4.509547 5.767774 5.454548 44 H 4.155994 2.315404 6.150323 3.361140 2.073027 45 H 3.492621 3.842519 6.773212 2.725881 2.042646 46 H 4.210569 4.652652 5.473500 2.625128 5.183273 47 H 3.465306 4.391187 6.574229 3.943026 5.961785 48 H 4.611166 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432212 0.000000 9 N 9.180684 11.266001 7.633308 0.000000 10 C 1.321701 1.358178 5.732456 9.951093 0.000000 11 C 2.203915 1.321597 5.668706 11.343274 2.086470 12 C 2.432576 3.602784 3.376641 10.052655 3.471741 13 C 3.301284 4.418380 2.972956 10.017341 4.295529 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742098 6.940690 3.172762 10.364940 6.788753 16 C 4.705866 6.430170 1.304637 8.894602 5.979290 17 C 6.019006 8.034518 2.306626 7.760896 7.335294 18 C 5.233564 7.363957 1.378587 6.863107 6.539268 19 C 8.245625 10.389558 6.487468 1.163013 9.101148 20 C 5.623008 7.863525 2.462836 5.393642 6.844605 21 C 6.532185 8.787270 3.732539 4.832382 7.708863 22 C 7.258694 9.510343 4.877773 3.510083 8.326673 23 C 7.189266 9.399148 5.090238 2.592327 8.164225 24 C 6.370167 8.537805 4.251958 3.511639 7.347940 25 C 5.536009 7.732278 2.870936 4.834363 6.648141 26 C 4.037258 4.386130 4.430074 11.353619 4.670805 27 C 4.414893 4.498179 5.186818 11.521175 4.799507 28 C 5.503866 5.081555 6.536376 12.835304 5.652970 29 C 6.196290 5.542023 7.211426 13.926231 6.328025 30 C 5.934078 5.447012 6.692510 13.798060 6.230427 31 C 4.923374 4.889165 5.367316 12.578116 5.451632 32 H 2.100731 2.150797 6.350320 9.650673 1.081825 33 H 3.232730 2.148604 6.165631 12.289092 3.146427 34 H 3.241765 5.025670 1.920198 8.168919 4.381441 35 H 5.086012 6.137248 3.322344 10.949205 6.145972 36 H 6.887752 8.923055 3.350449 7.716745 8.187714 37 H 6.896477 9.106731 4.073181 5.635865 8.097486 38 H 8.087407 10.319550 5.836201 3.491699 9.123150 39 H 6.634104 8.687562 4.891992 3.494972 7.491781 40 H 5.129367 7.219069 2.524410 5.648661 6.218968 41 H 4.202772 4.560316 4.929563 10.713064 4.599600 42 H 7.145111 6.270100 8.284602 14.927879 7.155444 43 H 6.730305 6.118324 7.453595 14.711012 6.999426 44 H 3.259955 3.959148 4.090250 10.984731 4.117629 45 H 2.517234 4.185974 2.765748 9.229140 3.746814 46 H 5.642996 6.971452 2.991174 9.638867 6.673584 47 H 6.639226 7.929338 3.469875 10.543116 7.748052 48 H 6.090170 6.953725 4.180072 11.327870 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387395 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897251 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789186 4.818858 3.915598 4.673361 18 C 6.673988 4.387662 4.272270 3.671221 4.347378 19 C 10.380645 8.974898 8.933166 8.921608 9.263518 20 C 7.389527 5.369213 5.285664 4.934194 5.478726 21 C 8.377042 6.411822 6.530866 6.146939 6.769662 22 C 9.257474 7.492609 7.598034 7.345313 7.885370 23 C 9.261814 7.685199 7.633261 7.544548 7.934295 24 C 8.377608 6.841155 6.601969 6.599744 6.872357 25 C 7.400265 5.642008 5.346226 5.237601 5.562118 26 C 3.316560 2.517995 1.524987 2.537873 2.998596 27 C 3.738412 3.586335 2.534190 3.623004 3.665290 28 C 4.405980 4.728158 3.809514 4.770663 4.657432 29 C 4.714830 5.088307 4.354032 5.125969 5.096025 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591888 4.875287 5.920093 34 H 4.387210 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738531 2.169111 1.093521 2.154688 36 H 8.130624 5.747296 5.878158 4.951790 5.672471 37 H 8.617693 6.563668 6.822162 6.313205 7.047742 38 H 10.093567 8.353495 8.559690 8.276411 8.864256 39 H 8.628656 7.298803 6.943586 7.075684 7.214170 40 H 6.852793 5.155120 4.629931 4.613450 4.790146 41 H 4.023678 3.825700 2.725092 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176760 6.059783 43 H 5.028743 5.080240 4.700942 5.099463 5.349543 44 H 2.723955 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091359 2.177626 2.730557 4.176700 46 H 6.078967 4.224999 2.786267 2.169697 1.092385 47 H 6.849020 4.712089 3.515158 2.172001 1.093063 48 H 5.880950 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297916 6.766873 27 C 4.873189 7.238630 6.555015 10.530687 7.372202 28 C 6.128028 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917001 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771502 32 H 6.762816 7.931658 7.047673 8.894239 7.142133 33 H 5.733411 7.629116 7.224376 11.296848 8.087428 34 H 2.433856 4.184537 3.169449 7.105950 3.781331 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742229 2.729809 4.583454 2.163039 38 H 6.867092 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034318 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385065 5.144570 5.013274 9.890843 6.134808 45 H 2.553283 3.924047 3.538632 8.137549 4.485996 46 H 2.767199 4.798650 4.189571 8.574601 5.085538 47 H 2.690895 4.482727 4.394984 9.433023 5.580774 48 H 3.436289 5.707283 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081602 9.037362 7.929036 6.717920 27 C 8.704116 9.612669 9.368725 8.147021 7.061721 28 C 10.087425 10.996188 10.727833 9.484149 8.423177 29 C 10.850232 11.858676 11.716589 10.527368 9.385012 30 C 10.333488 11.441875 11.462634 10.367933 9.136649 31 C 8.979494 10.111669 10.193815 9.151513 7.888628 32 H 7.913710 8.364054 8.099004 7.338871 6.830121 33 H 9.102877 10.067582 10.128235 9.226193 8.169190 34 H 5.111070 6.005546 5.852686 4.735868 3.543505 35 H 6.804323 8.074476 8.403945 7.546633 6.171402 36 H 2.932412 4.252805 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255295 9.049232 8.674143 7.400713 6.416706 42 H 11.927482 12.924909 12.753909 11.544065 10.423578 43 H 11.064547 12.225137 12.328828 11.279846 10.015879 44 H 7.099241 8.258193 8.572065 7.795138 6.558497 45 H 5.426108 6.528212 6.829025 6.110363 4.919285 46 H 6.442520 7.429531 7.308335 6.150650 4.920405 47 H 6.778743 7.934584 8.089216 7.123598 5.811792 48 H 7.832749 8.935561 8.935737 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641977 5.633963 6.461298 7.226150 7.233161 33 H 3.159564 3.675709 4.089433 4.089954 3.621203 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764715 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342182 9.147970 10.518386 11.167568 10.526387 38 H 10.059774 10.636404 12.022198 12.855333 12.392435 39 H 8.152413 8.185660 9.468492 10.604077 10.586470 40 H 5.899035 6.126375 7.465018 8.475710 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929832 4.987090 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654137 4.734219 5.439200 5.222372 47 H 4.008189 4.727353 5.639128 5.959722 5.405589 48 H 2.666691 3.192150 3.927894 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490865 0.000000 33 H 3.119212 4.162229 0.000000 34 H 4.435809 5.012590 4.964651 0.000000 35 H 2.833297 7.123865 4.786844 3.481434 0.000000 36 H 7.858160 8.734131 8.552674 5.226872 5.206687 37 H 9.148979 8.367993 9.279047 5.639154 6.817559 38 H 11.046152 9.117416 10.907642 7.028892 8.943164 39 H 9.447332 7.395261 9.501437 5.023913 8.084838 40 H 7.130742 6.469598 7.582242 2.759451 5.630026 41 H 3.369485 5.291267 4.230522 3.170954 4.522796 42 H 3.390732 8.010143 4.857138 6.933382 6.064862 43 H 2.136296 8.022639 4.128640 6.557717 4.576866 44 H 2.807659 5.154800 2.684986 3.642346 2.563059 45 H 4.106987 4.595866 3.790692 2.555958 3.020456 46 H 4.248094 7.417256 6.255333 2.653778 3.062839 47 H 4.428316 8.595658 6.840209 3.884643 2.513979 48 H 3.064998 7.890095 5.743608 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305411 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809942 10.094670 7.337682 5.436640 42 H 11.095403 12.250698 13.926897 11.579330 9.493997 43 H 9.730045 11.174311 13.144511 11.550557 9.240089 44 H 6.035829 7.110407 9.065772 8.310221 6.115987 45 H 4.829712 5.526733 7.346553 6.682417 4.607624 46 H 5.809675 6.878669 8.454960 6.376968 4.040924 47 H 5.372871 6.965423 8.864075 7.541861 5.154627 48 H 6.703385 8.112800 9.924998 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987247 4.531879 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896815 6.873348 5.984930 4.911371 4.822661 48 H 3.556671 5.131635 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498018953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000020 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 725. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000060 -0.000000040 2 9 0.000000232 0.000000677 0.000000377 3 9 0.000000096 0.000000818 0.000000160 4 8 -0.000000009 0.000000098 -0.000000170 5 7 0.000000250 0.000000066 0.000000462 6 7 0.000000245 -0.000000276 0.000000550 7 7 0.000000151 0.000000048 0.000000689 8 7 -0.000000149 -0.000000068 -0.000000247 9 7 -0.000000464 -0.000001448 -0.000000776 10 6 0.000000305 -0.000000439 0.000000560 11 6 0.000000353 0.000000107 0.000000681 12 6 0.000000294 0.000000084 0.000000297 13 6 0.000000153 0.000000330 0.000000180 14 6 0.000000041 0.000000219 -0.000000027 15 6 -0.000000153 0.000000532 -0.000000235 16 6 -0.000000077 0.000000054 -0.000000139 17 6 -0.000000111 -0.000000193 -0.000000342 18 6 -0.000000138 -0.000000380 -0.000000099 19 6 -0.000000305 -0.000001318 -0.000000608 20 6 -0.000000209 -0.000000518 -0.000000432 21 6 -0.000000224 -0.000000776 -0.000000464 22 6 -0.000000265 -0.000001002 -0.000000511 23 6 -0.000000367 -0.000001010 -0.000000545 24 6 -0.000000393 -0.000000769 -0.000000637 25 6 -0.000000242 -0.000000585 -0.000000415 26 6 0.000000173 0.000000514 0.000000172 27 6 0.000000140 0.000000505 0.000000138 28 6 0.000000119 0.000000770 0.000000183 29 6 0.000000262 0.000000983 0.000000340 30 6 0.000000223 0.000000927 0.000000462 31 6 0.000000086 0.000000753 0.000000238 32 1 0.000000329 -0.000000431 0.000000643 33 1 0.000000418 0.000000302 0.000000780 34 1 -0.000000082 -0.000000065 0.000000055 35 1 0.000000073 0.000000514 0.000000051 36 1 -0.000000156 -0.000000376 -0.000000251 37 1 -0.000000197 -0.000000763 -0.000000304 38 1 -0.000000290 -0.000001187 -0.000000480 39 1 -0.000000333 -0.000000828 -0.000000606 40 1 -0.000000233 -0.000000418 -0.000000445 41 1 0.000000007 0.000000418 0.000000057 42 1 0.000000258 0.000001134 0.000000414 43 1 0.000000295 0.000001079 0.000000513 44 1 0.000000228 0.000000218 0.000000431 45 1 0.000000097 -0.000000022 0.000000313 46 1 -0.000000146 0.000000419 -0.000000362 47 1 -0.000000157 0.000000545 -0.000000389 48 1 -0.000000072 0.000000697 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000035 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= 3.18D-11 DEPred=-8.49D-12 R=-3.75D+00 Trust test=-3.75D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 Eigenvalues --- 0.00220 0.00260 0.00306 0.00395 0.00501 Eigenvalues --- 0.00817 0.00946 0.01310 0.01472 0.01640 Eigenvalues --- 0.01795 0.01918 0.02047 0.02067 0.02078 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02187 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02266 0.02280 0.02294 0.02422 Eigenvalues --- 0.02481 0.02494 0.03112 0.04616 0.04728 Eigenvalues --- 0.04885 0.05169 0.05511 0.05559 0.05586 Eigenvalues --- 0.05841 0.06076 0.06205 0.06640 0.07340 Eigenvalues --- 0.07423 0.08459 0.08693 0.09851 0.12569 Eigenvalues --- 0.15080 0.15450 0.15732 0.15941 0.15968 Eigenvalues --- 0.15993 0.16002 0.16004 0.16009 0.16017 Eigenvalues --- 0.16031 0.16109 0.16225 0.16991 0.18685 Eigenvalues --- 0.19192 0.19440 0.20794 0.21806 0.22044 Eigenvalues --- 0.22309 0.22698 0.22999 0.23388 0.23708 Eigenvalues --- 0.23994 0.24466 0.24666 0.24836 0.24996 Eigenvalues --- 0.25061 0.25202 0.25796 0.26219 0.26966 Eigenvalues --- 0.27172 0.28756 0.29385 0.30041 0.31144 Eigenvalues --- 0.32583 0.33546 0.34447 0.34489 0.34534 Eigenvalues --- 0.34682 0.34734 0.34826 0.34967 0.35352 Eigenvalues --- 0.35415 0.35445 0.35461 0.35499 0.35528 Eigenvalues --- 0.35719 0.35972 0.36122 0.36536 0.36764 Eigenvalues --- 0.39505 0.40702 0.41075 0.42063 0.42332 Eigenvalues --- 0.43240 0.44326 0.45338 0.45635 0.46498 Eigenvalues --- 0.46764 0.46927 0.47165 0.47466 0.47576 Eigenvalues --- 0.47936 0.48402 0.49246 0.51268 0.52137 Eigenvalues --- 0.52729 0.53886 0.54236 0.56434 0.59334 Eigenvalues --- 0.64187 0.67887 1.26239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.73357654D-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= 2.20270909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56634 0.00000 0.00000 0.00002 0.00002 -1.56632 D15 2.57042 0.00000 0.00000 0.00002 0.00002 2.57044 D16 0.53112 0.00000 0.00000 0.00002 0.00002 0.53114 D17 1.54004 0.00000 0.00000 0.00002 0.00002 1.54007 D18 -0.60638 0.00000 0.00000 0.00002 0.00002 -0.60636 D19 -2.64568 0.00000 0.00000 0.00002 0.00002 -2.64566 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 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0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11634 0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.977611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812770 2.790486 3 9 0 2.382340 9.359620 -0.049469 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112612 11.208235 5.094551 6 7 0 2.114128 10.936097 5.958474 7 7 0 2.699024 12.629233 4.575610 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038409 11.812935 5.606689 11 6 0 1.479346 12.215173 4.279707 12 6 0 -0.110888 10.438685 5.110348 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364428 7.115301 3.453921 16 6 0 -1.472843 7.893718 5.807506 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109509 6.367912 10.064138 22 6 0 0.820638 5.792468 10.914129 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266451 5.349244 9.015129 25 6 0 1.326677 5.924067 8.173673 26 6 0 0.066394 9.648061 2.726279 27 6 0 1.183172 9.291831 1.968386 28 6 0 1.294980 9.718863 0.653795 29 6 0 0.327568 10.500708 0.041346 30 6 0 -0.791196 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989777 11.868480 6.118704 33 1 0 0.834722 12.611531 3.507640 34 1 0 0.911038 7.992841 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733153 7.070300 8.958603 37 1 0 -1.019375 6.782831 10.485360 38 1 0 0.631899 5.746194 11.981250 39 1 0 3.191836 4.951986 8.611899 40 1 0 1.515536 5.972939 7.107176 41 1 0 1.958838 8.682246 2.414587 42 1 0 0.449153 10.815771 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939876 11.090001 4.828559 45 1 0 -0.258179 10.114521 6.141991 46 1 0 -0.481609 6.497543 3.633674 47 1 0 -2.257021 6.511267 3.636144 48 1 0 -1.367280 7.422572 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895245 5.611643 2.846699 0.000000 6 N 5.923761 5.196455 6.217121 3.090220 1.350354 7 N 7.629520 5.347563 5.672919 4.499332 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377571 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206471 5.860752 6.200105 4.067720 2.082461 11 C 6.598672 4.038828 5.264157 3.809659 1.346250 12 C 4.088239 3.016997 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341177 9.529458 4.983078 5.920578 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757584 6.050833 21 C 4.700281 8.732042 10.837189 6.080023 7.044082 22 C 6.074745 9.958447 11.634602 6.967566 7.955078 23 C 6.765588 10.226710 11.217389 6.773259 8.003441 24 C 6.297203 9.318025 9.912794 5.616406 7.143532 25 C 4.981807 7.997857 8.974269 4.478140 6.119579 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687410 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927191 2.343956 3.609552 4.798194 4.724122 31 C 5.606860 1.355062 4.068234 3.686641 3.691415 32 H 7.989828 6.935881 6.850152 4.793046 3.124562 33 H 6.787549 3.435583 5.061923 4.297464 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844217 37 H 4.424573 8.741811 11.366359 6.581573 7.293174 38 H 6.771749 10.820522 12.683024 7.988671 8.802931 39 H 7.122529 9.758344 9.752016 5.804464 7.472320 40 H 4.925497 7.378263 7.964830 3.630081 5.623285 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155985 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842522 6.773211 2.725881 2.042647 46 H 4.210572 4.652651 5.473503 2.625123 5.183274 47 H 3.465309 4.391188 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432222 0.000000 9 N 9.180689 11.266018 7.633308 0.000000 10 C 1.321701 1.358179 5.732465 9.951108 0.000000 11 C 2.203915 1.321597 5.668712 11.343283 2.086470 12 C 2.432577 3.602783 3.376638 10.052648 3.471741 13 C 3.301277 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979297 17 C 6.019016 8.034518 2.306626 7.760895 7.335303 18 C 5.233572 7.363963 1.378587 6.863107 6.539278 19 C 8.245631 10.389574 6.487468 1.163013 9.101163 20 C 5.623016 7.863534 2.462835 5.393642 6.844617 21 C 6.532178 8.787259 3.732537 4.832382 7.708859 22 C 7.258688 9.510337 4.877771 3.510083 8.326671 23 C 7.189271 9.399163 5.090238 2.592327 8.164240 24 C 6.370186 8.537838 4.251959 3.511639 7.347971 25 C 5.536030 7.732311 2.870938 4.834363 6.648172 26 C 4.037243 4.386131 4.430074 11.353618 4.670794 27 C 4.414872 4.498186 5.186820 11.521175 4.799492 28 C 5.503843 5.081558 6.536378 12.835305 5.652950 29 C 6.196270 5.542019 7.211426 13.926231 6.328005 30 C 5.934063 5.447003 6.692510 13.798058 6.230410 31 C 4.923363 4.889159 5.367315 12.578115 5.451620 32 H 2.100731 2.150797 6.350331 9.650694 1.081825 33 H 3.232730 2.148603 6.165635 12.289099 3.146427 34 H 3.241762 5.025686 1.920200 8.168917 4.381448 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887764 8.923054 3.350449 7.716743 8.187724 37 H 6.896460 9.106703 4.073176 5.635865 8.097468 38 H 8.087393 10.319532 5.836199 3.491699 9.123139 39 H 6.634132 8.687613 4.891995 3.494971 7.491825 40 H 5.129402 7.219122 2.524414 5.648661 6.219016 41 H 4.202748 4.560329 4.929565 10.713065 4.599587 42 H 7.145089 6.270094 8.284602 14.927880 7.155422 43 H 6.730291 6.118311 7.453594 14.711011 6.999409 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517242 4.185974 2.765744 9.229131 3.746819 46 H 5.642987 6.971462 2.991175 9.638868 6.673583 47 H 6.639223 7.929343 3.469876 10.543117 7.748052 48 H 6.090161 6.953730 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387404 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212306 4.789180 4.818857 3.915598 4.673363 18 C 6.673988 4.387657 4.272268 3.671221 4.347380 19 C 10.380653 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377025 6.411803 6.530856 6.146936 6.769666 22 C 9.257461 7.492592 7.598026 7.345311 7.885373 23 C 9.261821 7.685192 7.633259 7.544547 7.934296 24 C 8.377633 6.841159 6.601973 6.599745 6.872355 25 C 7.400290 5.642014 5.346232 5.237603 5.562116 26 C 3.316570 2.517995 1.524988 2.537874 2.998597 27 C 3.738430 3.586334 2.534190 3.623005 3.665292 28 C 4.405996 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096027 30 C 4.381424 4.399277 3.851600 4.424444 4.636972 31 C 3.686112 3.113827 2.564739 3.127634 3.616817 32 H 3.131193 4.458312 5.221127 6.633467 7.639456 33 H 1.081077 2.860788 3.591904 4.875293 5.920108 34 H 4.387227 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130616 5.747291 5.878157 4.951790 5.672474 37 H 8.617660 6.563640 6.822147 6.313200 7.047747 38 H 10.093543 8.353472 8.559678 8.276407 8.864260 39 H 8.628696 7.298815 6.943595 7.075686 7.214167 40 H 6.852837 5.155139 4.629945 4.613454 4.790141 41 H 4.023700 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059786 43 H 5.028738 5.080241 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815839 4.227069 45 H 3.301490 1.091359 2.177626 2.730559 4.176700 46 H 6.078980 4.224997 2.786266 2.169696 1.092385 47 H 6.849026 4.712088 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766872 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533177 6.860409 6.616167 11.497045 7.771500 32 H 6.762824 7.931673 7.047688 8.894260 7.142150 33 H 5.733410 7.629103 7.224373 11.296855 8.087427 34 H 2.433858 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877078 44 H 3.385058 5.144559 5.013264 9.890834 6.134798 45 H 2.553283 3.924042 3.538625 8.137539 4.485988 46 H 2.767200 4.798654 4.189573 8.574603 5.085540 47 H 2.690895 4.482731 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081595 9.037361 7.929042 6.717926 27 C 8.704110 9.612664 9.368725 8.147029 7.061729 28 C 10.087419 10.996183 10.727835 9.484157 8.423185 29 C 10.850225 11.858670 11.716589 10.527375 9.385020 30 C 10.333479 11.441867 11.462632 10.367938 9.136655 31 C 8.979485 10.111661 10.193813 9.151517 7.888633 32 H 7.913712 8.364058 8.099024 7.338908 6.830157 33 H 9.102857 10.067566 10.128239 9.226217 8.169213 34 H 5.111063 6.005540 5.852684 4.735873 3.543512 35 H 6.804319 8.074473 8.403944 7.546634 6.171403 36 H 2.932416 4.252807 5.275469 5.287842 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674144 7.400721 6.416716 42 H 11.927475 12.924903 12.753910 11.544073 10.423585 43 H 11.064538 12.225129 12.328826 11.279850 10.015884 44 H 7.099219 8.258173 8.572055 7.795139 6.558500 45 H 5.426087 6.528192 6.829015 6.110364 4.919289 46 H 6.442525 7.429536 7.308337 6.150649 4.920403 47 H 6.778751 7.934590 8.089217 7.123593 5.811787 48 H 7.832751 8.935563 8.935738 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641962 5.633941 6.461270 7.226123 7.233140 33 H 3.159589 3.675749 4.089474 4.089984 3.621219 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342168 9.147959 10.518375 11.167555 10.526372 38 H 10.059763 10.636395 12.022189 12.855323 12.392423 39 H 8.152424 8.185674 9.468506 10.604090 10.586481 40 H 5.899049 6.126392 7.465033 8.475725 8.319295 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929833 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654138 4.734221 5.439202 5.222372 47 H 4.008190 4.727355 5.639131 5.959724 5.405590 48 H 2.666692 3.192152 3.927897 4.235061 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490850 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012594 4.964672 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734147 8.552658 5.226872 5.206688 37 H 9.148964 8.367981 9.279008 5.639143 6.817553 38 H 11.046140 9.117411 10.907614 7.028883 8.943160 39 H 9.447342 7.395311 9.501477 5.023923 8.084841 40 H 7.130754 6.469648 7.582286 2.759468 5.630030 41 H 3.369485 5.291245 4.230565 3.170955 4.522796 42 H 3.390732 8.010113 4.857167 6.933383 6.064861 43 H 2.136295 8.022618 4.128645 6.557717 4.576864 44 H 2.807661 5.154801 2.684972 3.642343 2.563055 45 H 4.106989 4.595873 3.790685 2.555955 3.020460 46 H 4.248094 7.417252 6.255354 2.653776 3.062839 47 H 4.428317 8.595657 6.840219 3.884643 2.513980 48 H 3.064999 7.890087 5.743626 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809932 10.094662 7.337697 5.436658 42 H 11.095403 12.250685 13.926887 11.579342 9.494012 43 H 9.730043 11.174295 13.144499 11.550567 9.240101 44 H 6.035818 7.110375 9.065745 8.310230 6.116000 45 H 4.829707 5.526702 7.346528 6.682426 4.607640 46 H 5.809679 6.878676 8.454966 6.376964 4.040917 47 H 5.372875 6.965434 8.864084 7.541852 5.154614 48 H 6.703387 8.112803 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494979 6.393855 6.057147 4.767434 4.407278 47 H 4.896817 6.873351 5.984932 4.911368 4.822663 48 H 3.556674 5.131638 4.543203 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496590279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000017 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2097 303. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2818 2697. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 0.000000083 -0.000000151 2 9 0.000000233 0.000000686 0.000000385 3 9 0.000000135 0.000000790 0.000000151 4 8 0.000000007 0.000000120 0.000000043 5 7 0.000000284 -0.000000059 0.000000568 6 7 0.000000147 -0.000000162 0.000000373 7 7 0.000000538 -0.000000043 0.000000730 8 7 -0.000000141 -0.000000110 -0.000000202 9 7 -0.000000467 -0.000001448 -0.000000778 10 6 0.000000235 -0.000000266 0.000000667 11 6 0.000000289 0.000000052 0.000000658 12 6 0.000000149 0.000000121 0.000000351 13 6 0.000000016 0.000000243 0.000000063 14 6 -0.000000031 0.000000381 -0.000000055 15 6 -0.000000098 0.000000512 -0.000000275 16 6 -0.000000020 0.000000087 -0.000000083 17 6 -0.000000133 -0.000000258 -0.000000185 18 6 -0.000000100 -0.000000277 -0.000000389 19 6 -0.000000189 -0.000001382 -0.000000488 20 6 -0.000000214 -0.000000567 -0.000000372 21 6 -0.000000231 -0.000000789 -0.000000386 22 6 -0.000000430 -0.000000963 -0.000000434 23 6 -0.000000371 -0.000001001 -0.000000645 24 6 -0.000000255 -0.000000804 -0.000000651 25 6 -0.000000304 -0.000000523 -0.000000482 26 6 0.000000108 0.000000505 0.000000188 27 6 0.000000039 0.000000571 0.000000182 28 6 0.000000151 0.000000767 0.000000246 29 6 0.000000205 0.000000963 0.000000339 30 6 0.000000215 0.000000943 0.000000426 31 6 0.000000250 0.000000673 0.000000383 32 1 0.000000282 -0.000000433 0.000000613 33 1 0.000000362 0.000000316 0.000000694 34 1 -0.000000036 -0.000000015 -0.000000128 35 1 0.000000051 0.000000442 0.000000071 36 1 -0.000000175 -0.000000340 -0.000000290 37 1 -0.000000184 -0.000000804 -0.000000320 38 1 -0.000000288 -0.000001212 -0.000000474 39 1 -0.000000311 -0.000000815 -0.000000614 40 1 -0.000000225 -0.000000392 -0.000000429 41 1 0.000000045 0.000000394 0.000000030 42 1 0.000000247 0.000001146 0.000000398 43 1 0.000000301 0.000001084 0.000000502 44 1 0.000000234 0.000000233 0.000000473 45 1 0.000000161 -0.000000087 0.000000243 46 1 -0.000000178 0.000000392 -0.000000371 47 1 -0.000000168 0.000000556 -0.000000377 48 1 -0.000000078 0.000000692 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000035 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 109 DE= -1.36D-12 DEPred=-6.98D-12 R= 1.96D-01 Trust test= 1.96D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 Eigenvalues --- 0.00215 0.00241 0.00317 0.00393 0.00553 Eigenvalues --- 0.00809 0.00944 0.01312 0.01479 0.01641 Eigenvalues --- 0.01795 0.01918 0.02047 0.02067 0.02080 Eigenvalues --- 0.02129 0.02142 0.02154 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02266 0.02282 0.02292 0.02425 Eigenvalues --- 0.02480 0.02497 0.03108 0.04620 0.04727 Eigenvalues --- 0.04896 0.05175 0.05509 0.05552 0.05587 Eigenvalues --- 0.05925 0.06047 0.06198 0.06645 0.07295 Eigenvalues --- 0.07408 0.08455 0.08678 0.09856 0.12599 Eigenvalues --- 0.15112 0.15475 0.15695 0.15940 0.15970 Eigenvalues --- 0.15992 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16033 0.16107 0.16227 0.16995 0.18624 Eigenvalues --- 0.19235 0.19433 0.20822 0.21847 0.22038 Eigenvalues --- 0.22261 0.22668 0.22999 0.23390 0.23712 Eigenvalues --- 0.23996 0.24470 0.24669 0.24838 0.24992 Eigenvalues --- 0.25057 0.25205 0.25800 0.26218 0.26998 Eigenvalues --- 0.27170 0.28739 0.29383 0.30056 0.31174 Eigenvalues --- 0.32574 0.33489 0.34448 0.34492 0.34534 Eigenvalues --- 0.34673 0.34746 0.34829 0.34983 0.35352 Eigenvalues --- 0.35415 0.35447 0.35462 0.35500 0.35528 Eigenvalues --- 0.35720 0.35974 0.36130 0.36529 0.36714 Eigenvalues --- 0.39502 0.40635 0.41172 0.42193 0.42333 Eigenvalues --- 0.43249 0.44275 0.45349 0.45634 0.46496 Eigenvalues --- 0.46760 0.46888 0.47114 0.47458 0.47579 Eigenvalues --- 0.47936 0.48406 0.49314 0.51232 0.52194 Eigenvalues --- 0.52642 0.53843 0.54266 0.56406 0.59356 Eigenvalues --- 0.64303 0.67887 1.26288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.29127849D-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= 2.14892929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 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0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.164871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977468 6.695200 2 9 0 -2.003129 10.812774 2.790483 3 9 0 2.382332 9.359609 -0.049473 4 8 0 1.084526 8.430861 4.470820 5 7 0 1.112614 11.208237 5.094551 6 7 0 2.114111 10.936111 5.958499 7 7 0 2.699050 12.629207 4.575605 8 7 0 -0.487527 7.380564 6.491539 9 7 0 3.764025 4.202897 11.977351 10 6 0 3.038407 11.812932 5.606712 11 6 0 1.479374 12.215151 4.279688 12 6 0 -0.110891 10.438695 5.110344 13 6 0 -0.054234 9.196524 4.177880 14 6 0 -1.351268 8.341299 4.376555 15 6 0 -1.364432 7.115306 3.453926 16 6 0 -1.472843 7.893725 5.807509 17 6 0 -2.182967 7.278228 8.052159 18 6 0 -0.862868 7.032153 7.771472 19 6 0 2.980638 4.685574 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109520 6.367885 10.064135 22 6 0 0.820628 5.792440 10.914125 23 6 0 2.016766 5.277908 10.392549 24 6 0 2.266467 5.349273 9.015130 25 6 0 1.326691 5.924097 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183166 9.291828 1.968384 28 6 0 1.294973 9.718856 0.653791 29 6 0 0.327561 10.500700 0.041342 30 6 0 -0.791201 10.863457 0.784794 31 6 0 -0.900689 10.436256 2.098347 32 1 0 3.989765 11.868481 6.118743 33 1 0 0.834769 12.611494 3.507598 34 1 0 0.911036 7.992849 5.326940 35 1 0 -2.211548 8.973729 4.140464 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019397 6.782779 10.485356 38 1 0 0.631879 5.746142 11.981243 39 1 0 3.191861 4.952037 8.611902 40 1 0 1.515560 5.972991 7.107182 41 1 0 1.958832 8.682243 2.414586 42 1 0 0.449145 10.815760 -0.988882 43 1 0 -1.580380 11.473008 0.358541 44 1 0 -0.939874 11.090014 4.828551 45 1 0 -0.258186 10.114533 6.141987 46 1 0 -0.481614 6.497547 3.633679 47 1 0 -2.257026 6.511274 3.636151 48 1 0 -1.367285 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442847 3.895250 5.611647 2.846690 0.000000 6 N 5.923749 5.196461 6.217156 3.090229 1.350354 7 N 7.629523 5.347577 5.672911 4.499308 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377568 9 N 9.350107 12.702326 13.158466 9.022384 10.172399 10 C 7.206463 5.860763 6.200134 4.067716 2.082461 11 C 6.598681 4.038839 5.264132 3.809630 1.346250 12 C 4.088243 3.016994 5.831320 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716194 3.810428 5.599012 2.960093 5.057617 16 C 1.738015 4.231370 7.163478 2.935199 4.263671 17 C 1.715054 6.341181 9.529455 4.983077 5.920580 18 C 2.543572 6.356378 8.781546 4.079587 5.339299 19 C 8.190033 11.585163 12.257487 7.987352 9.171818 20 C 3.983392 7.641380 9.480793 4.757585 6.050834 21 C 4.700281 8.732056 10.837195 6.080032 7.044103 22 C 6.074745 9.958459 11.634607 6.967574 7.955096 23 C 6.765589 10.226715 11.217385 6.773261 8.003441 24 C 6.297204 9.318021 9.912782 5.616398 7.143513 25 C 4.981809 7.997852 8.974257 4.478131 6.119557 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033972 4.687415 29 C 7.840894 3.617635 2.352110 4.947475 5.162542 30 C 6.927193 2.343956 3.609553 4.798194 4.724129 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989814 6.935894 6.850195 4.793047 3.124563 33 H 6.787569 3.435594 5.061863 4.297425 2.136527 34 H 4.110211 4.783089 5.739212 0.977187 3.230070 35 H 2.843673 2.290845 6.229623 3.356776 4.117446 36 H 2.449403 7.251534 10.609173 6.046983 6.844219 37 H 4.424573 8.741834 11.366372 6.581589 7.293211 38 H 6.771749 10.820540 12.683033 7.988683 8.802961 39 H 7.122531 9.758334 9.751996 5.804450 7.472286 40 H 4.925500 7.378249 7.964808 3.630058 5.623242 41 H 6.562142 4.514155 2.590320 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132079 43 H 7.368068 2.555185 4.509547 5.767774 5.454550 44 H 4.155997 2.315403 6.150323 3.361140 2.073027 45 H 3.492622 3.842517 6.773213 2.725881 2.042646 46 H 4.210568 4.652652 5.473499 2.625129 5.183272 47 H 3.465304 4.391187 6.574228 3.943027 5.961784 48 H 4.611165 3.470750 4.882385 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432210 0.000000 9 N 9.180685 11.265998 7.633309 0.000000 10 C 1.321701 1.358179 5.732453 9.951091 0.000000 11 C 2.203915 1.321597 5.668704 11.343273 2.086470 12 C 2.432576 3.602784 3.376643 10.052658 3.471741 13 C 3.301286 4.418378 2.972956 10.017343 4.295530 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742100 6.940688 3.172762 10.364940 6.788754 16 C 4.705864 6.430168 1.304637 8.894603 5.979288 17 C 6.019003 8.034518 2.306626 7.760896 7.335291 18 C 5.233562 7.363955 1.378586 6.863108 6.539265 19 C 8.245626 10.389555 6.487469 1.163013 9.101146 20 C 5.623007 7.863523 2.462836 5.393643 6.844602 21 C 6.532188 8.787274 3.732540 4.832383 7.708866 22 C 7.258697 9.510347 4.877774 3.510084 8.326675 23 C 7.189265 9.399146 5.090239 2.592328 8.164223 24 C 6.370162 8.537795 4.251957 3.511639 7.347932 25 C 5.536003 7.732269 2.870936 4.834364 6.648132 26 C 4.037263 4.386130 4.430074 11.353620 4.670808 27 C 4.414901 4.498177 5.186818 11.521175 4.799512 28 C 5.503874 5.081554 6.536376 12.835304 5.652977 29 C 6.196297 5.542025 7.211425 13.926232 6.328032 30 C 5.934083 5.447015 6.692510 13.798061 6.230433 31 C 4.923378 4.889167 5.367316 12.578118 5.451636 32 H 2.100731 2.150797 6.350317 9.650670 1.081825 33 H 3.232730 2.148604 6.165630 12.289091 3.146427 34 H 3.241766 5.025665 1.920198 8.168920 4.381440 35 H 5.086012 6.137249 3.322344 10.949206 6.145973 36 H 6.887748 8.923056 3.350449 7.716746 8.187712 37 H 6.896483 9.106740 4.073182 5.635865 8.097492 38 H 8.087412 10.319557 5.836202 3.491699 9.123156 39 H 6.634096 8.687548 4.891992 3.494972 7.491769 40 H 5.129356 7.219054 2.524408 5.648662 6.218954 41 H 4.202780 4.560312 4.929562 10.713064 4.599605 42 H 7.145118 6.270102 8.284601 14.927880 7.155452 43 H 6.730309 6.118328 7.453595 14.711014 6.999431 44 H 3.259954 3.959150 4.090252 10.984735 4.117629 45 H 2.517231 4.185974 2.765750 9.229145 3.746813 46 H 5.642999 6.971449 2.991173 9.638866 6.673585 47 H 6.639227 7.929336 3.469875 10.543116 7.748052 48 H 6.090173 6.953724 4.180072 11.327870 6.995308 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387392 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897248 3.919184 2.563630 1.534430 0.000000 16 C 5.452022 2.969482 2.522980 1.504239 2.481339 17 C 7.212314 4.789188 4.818858 3.915598 4.673360 18 C 6.673988 4.387665 4.272270 3.671221 4.347377 19 C 10.380645 8.974901 8.933168 8.921609 9.263518 20 C 7.389527 5.369216 5.285665 4.934194 5.478726 21 C 8.377047 6.411828 6.530869 6.146940 6.769661 22 C 9.257479 7.492615 7.598037 7.345314 7.885368 23 C 9.261813 7.685202 7.633263 7.544548 7.934294 24 C 8.377601 6.841155 6.601968 6.599743 6.872357 25 C 7.400257 5.642007 5.346225 5.237601 5.562119 26 C 3.316557 2.517995 1.524987 2.537873 2.998596 27 C 3.738407 3.586335 2.534190 3.623003 3.665289 28 C 4.405976 4.728158 3.809514 4.770663 4.657431 29 C 4.714827 5.088307 4.354032 5.125968 5.096024 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221134 6.633467 7.639461 33 H 1.081077 2.860790 3.591883 4.875285 5.920088 34 H 4.387205 2.659587 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154688 36 H 8.130627 5.747298 5.878159 4.951789 5.672469 37 H 8.617704 6.563677 6.822167 6.313207 7.047740 38 H 10.093575 8.353503 8.559694 8.276412 8.864254 39 H 8.628644 7.298800 6.943583 7.075683 7.214171 40 H 6.852779 5.155115 4.629927 4.613449 4.790148 41 H 4.023671 3.825700 2.725092 3.862943 3.818324 42 H 5.547748 6.136479 5.437899 6.176759 6.059782 43 H 5.028744 5.080240 4.700942 5.099463 5.349543 44 H 2.723957 1.091256 2.189301 2.815845 4.227074 45 H 3.301494 1.091358 2.177625 2.730557 4.176699 46 H 6.078963 4.225000 2.786268 2.169697 1.092385 47 H 6.849017 4.712089 3.515158 2.172001 1.093063 48 H 5.880947 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425028 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297918 6.766873 27 C 4.873188 7.238629 6.555015 10.530687 7.372202 28 C 6.128027 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874659 8.222254 7.968544 12.737742 9.099773 31 C 4.533178 6.860411 6.616169 11.497048 7.771503 32 H 6.762813 7.931654 7.047669 8.894235 7.142129 33 H 5.733411 7.629120 7.224378 11.296848 8.087429 34 H 2.433855 4.184537 3.169449 7.105951 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583455 2.163039 38 H 6.867092 5.070340 4.648684 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034318 2.687010 4.593497 2.152080 41 H 4.889794 7.134983 6.275429 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520283 8.783567 8.671076 13.632543 9.877081 44 H 3.385067 5.144573 5.013278 9.890848 6.134812 45 H 2.553283 3.924049 3.538634 8.137553 4.486000 46 H 2.767199 4.798649 4.189569 8.574600 5.085537 47 H 2.690894 4.482726 4.394983 9.433022 5.580773 48 H 3.436289 5.707282 5.403939 10.242490 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081604 9.037363 7.929035 6.717918 27 C 8.704118 9.612671 9.368725 8.147019 7.061718 28 C 10.087427 10.996190 10.727833 9.484147 8.423174 29 C 10.850234 11.858678 11.716589 10.527366 9.385010 30 C 10.333491 11.441877 11.462635 10.367931 9.136647 31 C 8.979497 10.111671 10.193816 9.151512 7.888626 32 H 7.913711 8.364054 8.098999 7.338862 6.830111 33 H 9.102885 10.067589 10.128235 9.226187 8.169183 34 H 5.111072 6.005548 5.852686 4.735867 3.543503 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255297 9.049234 8.674143 7.400710 6.416704 42 H 11.927484 12.924911 12.753910 11.544064 10.423575 43 H 11.064550 12.225140 12.328829 11.279845 10.015878 44 H 7.099249 8.258200 8.572069 7.795138 6.558497 45 H 5.426115 6.528219 6.829028 6.110363 4.919284 46 H 6.442517 7.429529 7.308334 6.150650 4.920405 47 H 6.778740 7.934581 8.089216 7.123598 5.811793 48 H 7.832748 8.935560 8.935736 7.822560 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641982 5.633971 6.461308 7.226160 7.233169 33 H 3.159556 3.675696 4.089420 4.089944 3.621197 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764715 4.042673 5.000779 5.057817 4.104751 36 H 7.302341 8.314801 9.602633 10.032605 9.217938 37 H 8.342186 9.147974 10.518390 11.167572 10.526391 38 H 10.059778 10.636407 12.022201 12.855336 12.392439 39 H 8.152410 8.185657 9.468488 10.604074 10.586467 40 H 5.899030 6.126370 7.465013 8.475706 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324068 3.654136 4.734218 5.439199 5.222371 47 H 4.008188 4.727352 5.639127 5.959720 5.405588 48 H 2.666690 3.192149 3.927893 4.235057 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490871 0.000000 33 H 3.119208 4.162229 0.000000 34 H 4.435808 5.012589 4.964645 0.000000 35 H 2.833298 7.123866 4.786846 3.481433 0.000000 36 H 7.858161 8.734126 8.552680 5.226871 5.206686 37 H 9.148984 8.367997 9.279060 5.639157 6.817561 38 H 11.046156 9.117419 10.907652 7.028895 8.943165 39 H 9.447329 7.395247 9.501425 5.023911 8.084837 40 H 7.130738 6.469583 7.582229 2.759445 5.630024 41 H 3.369485 5.291275 4.230509 3.170954 4.522796 42 H 3.390732 8.010154 4.857129 6.933381 6.064862 43 H 2.136296 8.022646 4.128638 6.557716 4.576867 44 H 2.807659 5.154799 2.684990 3.642347 2.563060 45 H 4.106986 4.595864 3.790694 2.555958 3.020455 46 H 4.248094 7.417258 6.255326 2.653778 3.062839 47 H 4.428316 8.595659 6.840205 3.884643 2.513979 48 H 3.064998 7.890099 5.743601 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305412 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809946 10.094673 7.337678 5.436634 42 H 11.095403 12.250702 13.926901 11.579326 9.493993 43 H 9.730046 11.174316 13.144515 11.550554 9.240086 44 H 6.035832 7.110418 9.065781 8.310219 6.115983 45 H 4.829714 5.526743 7.346562 6.682415 4.607619 46 H 5.809674 6.878666 8.454957 6.376969 4.040926 47 H 5.372869 6.965419 8.864071 7.541863 5.154630 48 H 6.703383 8.112799 9.924997 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987246 4.531879 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494976 6.393852 6.057147 4.767440 4.407280 47 H 4.896814 6.873347 5.984930 4.911372 4.822661 48 H 3.556670 5.131634 4.543202 4.416434 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497978277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000024 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 0.000000025 0.000000056 2 9 0.000000196 0.000000687 0.000000396 3 9 0.000000068 0.000000830 0.000000179 4 8 0.000000022 0.000000079 -0.000000265 5 7 0.000000076 -0.000000023 0.000000448 6 7 0.000000342 -0.000000270 0.000000651 7 7 0.000000134 -0.000000023 0.000000818 8 7 -0.000000065 -0.000000068 -0.000000293 9 7 -0.000000466 -0.000001446 -0.000000777 10 6 0.000000342 -0.000000366 0.000000399 11 6 0.000000474 0.000000192 0.000000684 12 6 0.000000330 0.000000064 0.000000266 13 6 0.000000195 0.000000351 0.000000235 14 6 0.000000073 0.000000156 -0.000000047 15 6 -0.000000175 0.000000543 -0.000000217 16 6 -0.000000137 0.000000066 -0.000000194 17 6 -0.000000154 -0.000000162 -0.000000392 18 6 -0.000000246 -0.000000400 0.000000040 19 6 -0.000000403 -0.000001259 -0.000000705 20 6 -0.000000196 -0.000000512 -0.000000420 21 6 -0.000000225 -0.000000781 -0.000000474 22 6 -0.000000174 -0.000001041 -0.000000555 23 6 -0.000000350 -0.000001023 -0.000000492 24 6 -0.000000414 -0.000000770 -0.000000557 25 6 -0.000000215 -0.000000596 -0.000000400 26 6 0.000000182 0.000000520 0.000000179 27 6 0.000000202 0.000000483 0.000000084 28 6 0.000000070 0.000000804 0.000000132 29 6 0.000000289 0.000000969 0.000000381 30 6 0.000000273 0.000000907 0.000000441 31 6 0.000000039 0.000000791 0.000000148 32 1 0.000000275 -0.000000445 0.000000624 33 1 0.000000385 0.000000312 0.000000758 34 1 -0.000000113 -0.000000083 0.000000135 35 1 0.000000073 0.000000550 0.000000047 36 1 -0.000000128 -0.000000377 -0.000000278 37 1 -0.000000190 -0.000000756 -0.000000302 38 1 -0.000000290 -0.000001180 -0.000000490 39 1 -0.000000340 -0.000000830 -0.000000603 40 1 -0.000000230 -0.000000425 -0.000000468 41 1 0.000000005 0.000000416 0.000000080 42 1 0.000000258 0.000001126 0.000000437 43 1 0.000000292 0.000001076 0.000000522 44 1 0.000000217 0.000000226 0.000000412 45 1 0.000000073 -0.000000013 0.000000362 46 1 -0.000000127 0.000000425 -0.000000355 47 1 -0.000000154 0.000000545 -0.000000390 48 1 -0.000000070 0.000000705 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000051 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 DE= -5.37D-11 DEPred=-1.16D-11 R= 4.61D+00 Trust test= 4.61D+00 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00218 0.00262 0.00305 0.00395 0.00502 Eigenvalues --- 0.00818 0.00946 0.01310 0.01473 0.01641 Eigenvalues --- 0.01795 0.01919 0.02050 0.02067 0.02079 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02186 Eigenvalues --- 0.02197 0.02202 0.02214 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02280 0.02294 0.02423 Eigenvalues --- 0.02484 0.02494 0.03114 0.04615 0.04726 Eigenvalues --- 0.04883 0.05172 0.05511 0.05560 0.05586 Eigenvalues --- 0.05835 0.06082 0.06207 0.06640 0.07345 Eigenvalues --- 0.07432 0.08456 0.08698 0.09848 0.12569 Eigenvalues --- 0.15079 0.15450 0.15745 0.15939 0.15967 Eigenvalues --- 0.15993 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16031 0.16107 0.16223 0.16995 0.18694 Eigenvalues --- 0.19197 0.19445 0.20809 0.21806 0.22043 Eigenvalues --- 0.22320 0.22688 0.23000 0.23387 0.23711 Eigenvalues --- 0.23995 0.24473 0.24667 0.24837 0.24996 Eigenvalues --- 0.25061 0.25203 0.25797 0.26221 0.26966 Eigenvalues --- 0.27170 0.28743 0.29386 0.30070 0.31151 Eigenvalues --- 0.32604 0.33560 0.34446 0.34494 0.34533 Eigenvalues --- 0.34685 0.34748 0.34825 0.34970 0.35351 Eigenvalues --- 0.35415 0.35447 0.35463 0.35500 0.35528 Eigenvalues --- 0.35719 0.35974 0.36125 0.36542 0.36776 Eigenvalues --- 0.39526 0.40693 0.41100 0.42122 0.42336 Eigenvalues --- 0.43256 0.44358 0.45330 0.45635 0.46526 Eigenvalues --- 0.46764 0.46939 0.47167 0.47458 0.47572 Eigenvalues --- 0.47937 0.48413 0.49238 0.51277 0.52115 Eigenvalues --- 0.52785 0.53899 0.54260 0.56461 0.59326 Eigenvalues --- 0.64178 0.67976 1.26267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.61254262D-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= 2.17677926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 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0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05315 0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 -0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98859 -0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00000 -0.00000 2.36132 D64 -0.80828 -0.00000 0.00000 0.00000 0.00000 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00000 -0.00000 -1.77117 D66 1.34241 0.00000 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D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.421040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977463 6.695196 2 9 0 -2.003126 10.812770 2.790486 3 9 0 2.382341 9.359621 -0.049469 4 8 0 1.084528 8.430850 4.470817 5 7 0 1.112611 11.208235 5.094552 6 7 0 2.114129 10.936096 5.958472 7 7 0 2.699022 12.629234 4.575611 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202899 11.977355 10 6 0 3.038409 11.812935 5.606688 11 6 0 1.479344 12.215175 4.279709 12 6 0 -0.110887 10.438684 5.110349 13 6 0 -0.054230 9.196517 4.177880 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115301 3.453920 16 6 0 -1.472843 7.893717 5.807505 17 6 0 -2.182968 7.278225 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685576 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109508 6.367915 10.064138 22 6 0 0.820639 5.792471 10.914130 23 6 0 2.016762 5.277909 10.392551 24 6 0 2.266450 5.349242 9.015128 25 6 0 1.326676 5.924065 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291831 1.968386 28 6 0 1.294980 9.718864 0.653795 29 6 0 0.327568 10.500709 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436256 2.098350 32 1 0 3.989778 11.868479 6.118701 33 1 0 0.834719 12.611533 3.507643 34 1 0 0.911039 7.992841 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733153 7.070299 8.958602 37 1 0 -1.019373 6.782836 10.485360 38 1 0 0.631901 5.746198 11.981250 39 1 0 3.191834 4.951982 8.611899 40 1 0 1.515534 5.972935 7.107175 41 1 0 1.958838 8.682246 2.414587 42 1 0 0.449153 10.815772 -0.988876 43 1 0 -1.580375 11.473012 0.358546 44 1 0 -0.939876 11.090000 4.828560 45 1 0 -0.258179 10.114520 6.141991 46 1 0 -0.481609 6.497543 3.633673 47 1 0 -2.257021 6.511267 3.636143 48 1 0 -1.367280 7.422572 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442846 3.895245 5.611642 2.846700 0.000000 6 N 5.923763 5.196455 6.217119 3.090219 1.350354 7 N 7.629520 5.347562 5.672920 4.499333 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377571 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206472 5.860751 6.200104 4.067721 2.082461 11 C 6.598672 4.038827 5.264159 3.809660 1.346250 12 C 4.088240 3.016997 5.831319 2.422688 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341177 9.529458 4.983078 5.920578 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757584 6.050833 21 C 4.700281 8.732041 10.837188 6.080022 7.044080 22 C 6.074745 9.958446 11.634602 6.967565 7.955076 23 C 6.765588 10.226710 11.217389 6.773259 8.003441 24 C 6.297202 9.318025 9.912794 5.616406 7.143534 25 C 4.981807 7.997857 8.974270 4.478141 6.119581 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687409 29 C 7.840895 3.617635 2.352110 4.947475 5.162535 30 C 6.927192 2.343956 3.609552 4.798194 4.724121 31 C 5.606861 1.355062 4.068234 3.686641 3.691414 32 H 7.989829 6.935881 6.850149 4.793046 3.124563 33 H 6.787549 3.435583 5.061927 4.297466 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844217 37 H 4.424573 8.741809 11.366358 6.581571 7.293171 38 H 6.771749 10.820521 12.683023 7.988669 8.802928 39 H 7.122529 9.758345 9.752018 5.804466 7.472322 40 H 4.925497 7.378264 7.964832 3.630083 5.623288 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155985 2.315406 6.150325 3.361141 2.073025 45 H 3.492622 3.842523 6.773211 2.725882 2.042648 46 H 4.210572 4.652651 5.473503 2.625123 5.183274 47 H 3.465309 4.391188 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432222 0.000000 9 N 9.180688 11.266018 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951108 0.000000 11 C 2.203915 1.321597 5.668712 11.343283 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301276 4.418386 2.972955 10.017338 4.295527 14 C 4.609170 5.901772 2.478349 10.053093 5.730165 15 C 5.742091 6.940697 3.172763 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894601 5.979297 17 C 6.019017 8.034519 2.306626 7.760895 7.335304 18 C 5.233573 7.363963 1.378587 6.863107 6.539279 19 C 8.245630 10.389574 6.487468 1.163013 9.101164 20 C 5.623016 7.863534 2.462835 5.393642 6.844618 21 C 6.532177 8.787258 3.732536 4.832383 7.708858 22 C 7.258687 9.510335 4.877771 3.510083 8.326670 23 C 7.189271 9.399163 5.090238 2.592328 8.164240 24 C 6.370188 8.537841 4.251959 3.511639 7.347974 25 C 5.536032 7.732314 2.870939 4.834363 6.648175 26 C 4.037242 4.386132 4.430074 11.353617 4.670793 27 C 4.414870 4.498187 5.186820 11.521175 4.799491 28 C 5.503841 5.081558 6.536378 12.835305 5.652949 29 C 6.196268 5.542019 7.211426 13.926231 6.328003 30 C 5.934062 5.447002 6.692510 13.798058 6.230409 31 C 4.923362 4.889159 5.367315 12.578114 5.451619 32 H 2.100731 2.150797 6.350332 9.650695 1.081825 33 H 3.232730 2.148603 6.165636 12.289099 3.146427 34 H 3.241761 5.025687 1.920200 8.168917 4.381448 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887765 8.923055 3.350449 7.716743 8.187726 37 H 6.896457 9.106700 4.073176 5.635865 8.097465 38 H 8.087391 10.319529 5.836199 3.491699 9.123136 39 H 6.634135 8.687617 4.891995 3.494971 7.491829 40 H 5.129406 7.219126 2.524415 5.648661 6.219020 41 H 4.202746 4.560330 4.929565 10.713065 4.599586 42 H 7.145087 6.270093 8.284602 14.927880 7.155421 43 H 6.730290 6.118311 7.453594 14.711010 6.999408 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517243 4.185974 2.765743 9.229130 3.746820 46 H 5.642987 6.971463 2.991175 9.638869 6.673583 47 H 6.639223 7.929344 3.469876 10.543117 7.748052 48 H 6.090160 6.953731 4.180073 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212306 4.789180 4.818857 3.915598 4.673363 18 C 6.673988 4.387656 4.272268 3.671221 4.347380 19 C 10.380653 8.974890 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377023 6.411801 6.530855 6.146936 6.769666 22 C 9.257459 7.492591 7.598025 7.345311 7.885373 23 C 9.261821 7.685191 7.633258 7.544547 7.934296 24 C 8.377635 6.841160 6.601973 6.599745 6.872355 25 C 7.400292 5.642015 5.346232 5.237603 5.562116 26 C 3.316571 2.517995 1.524988 2.537874 2.998597 27 C 3.738431 3.586334 2.534190 3.623005 3.665292 28 C 4.405997 4.728158 3.809514 4.770664 4.657434 29 C 4.714838 5.088307 4.354032 5.125969 5.096027 30 C 4.381424 4.399277 3.851600 4.424444 4.636972 31 C 3.686112 3.113827 2.564739 3.127634 3.616818 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591905 4.875294 5.920110 34 H 4.387228 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130616 5.747291 5.878157 4.951790 5.672473 37 H 8.617657 6.563637 6.822145 6.313199 7.047747 38 H 10.093540 8.353469 8.559676 8.276407 8.864261 39 H 8.628700 7.298816 6.943596 7.075687 7.214167 40 H 6.852841 5.155141 4.629947 4.613455 4.790141 41 H 4.023702 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136479 5.437900 6.176760 6.059786 43 H 5.028738 5.080241 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730559 4.176700 46 H 6.078981 4.224997 2.786265 2.169696 1.092385 47 H 6.849027 4.712088 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238631 6.555017 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579246 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533178 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931675 7.047689 8.894260 7.142151 33 H 5.733410 7.629102 7.224372 11.296855 8.087427 34 H 2.433858 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829288 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408422 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877077 44 H 3.385058 5.144558 5.013264 9.890833 6.134797 45 H 2.553283 3.924043 3.538625 8.137538 4.485987 46 H 2.767200 4.798654 4.189574 8.574603 5.085541 47 H 2.690895 4.482731 4.394987 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242492 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081594 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061730 28 C 10.087418 10.996183 10.727835 9.484158 8.423186 29 C 10.850224 11.858669 11.716589 10.527376 9.385020 30 C 10.333478 11.441866 11.462632 10.367938 9.136655 31 C 8.979484 10.111660 10.193813 9.151518 7.888634 32 H 7.913711 8.364057 8.099025 7.338910 6.830159 33 H 9.102854 10.067564 10.128239 9.226219 8.169215 34 H 5.111062 6.005539 5.852684 4.735874 3.543512 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674144 7.400722 6.416717 42 H 11.927475 12.924902 12.753910 11.544073 10.423586 43 H 11.064537 12.225128 12.328826 11.279851 10.015885 44 H 7.099217 8.258171 8.572055 7.795139 6.558500 45 H 5.426084 6.528190 6.829014 6.110364 4.919290 46 H 6.442526 7.429537 7.308338 6.150649 4.920403 47 H 6.778752 7.934591 8.089218 7.123593 5.811786 48 H 7.832752 8.935564 8.935738 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641960 5.633939 6.461268 7.226120 7.233138 33 H 3.159591 3.675752 4.089477 4.089987 3.621220 34 H 3.196342 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342166 9.147957 10.518373 11.167553 10.526370 38 H 10.059762 10.636394 12.022188 12.855322 12.392422 39 H 8.152425 8.185675 9.468507 10.604091 10.586482 40 H 5.899051 6.126393 7.465035 8.475726 8.319297 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654138 4.734222 5.439202 5.222372 47 H 4.008190 4.727355 5.639131 5.959724 5.405590 48 H 2.666692 3.192153 3.927897 4.235061 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490849 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012594 4.964673 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734150 8.552657 5.226872 5.206688 37 H 9.148962 8.367979 9.279003 5.639141 6.817552 38 H 11.046139 9.117409 10.907611 7.028882 8.943159 39 H 9.447343 7.395315 9.501481 5.023924 8.084842 40 H 7.130756 6.469653 7.582290 2.759470 5.630030 41 H 3.369485 5.291243 4.230568 3.170955 4.522796 42 H 3.390732 8.010110 4.857170 6.933383 6.064861 43 H 2.136295 8.022617 4.128646 6.557717 4.576864 44 H 2.807661 5.154801 2.684971 3.642343 2.563054 45 H 4.106989 4.595874 3.790684 2.555955 3.020460 46 H 4.248094 7.417251 6.255356 2.653776 3.062839 47 H 4.428317 8.595657 6.840220 3.884643 2.513980 48 H 3.064999 7.890086 5.743628 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809931 10.094661 7.337698 5.436660 42 H 11.095403 12.250683 13.926886 11.579344 9.494013 43 H 9.730043 11.174293 13.144497 11.550568 9.240102 44 H 6.035818 7.110371 9.065743 8.310231 6.116002 45 H 4.829708 5.526698 7.346525 6.682427 4.607642 46 H 5.809679 6.878677 8.454967 6.376964 4.040917 47 H 5.372875 6.965436 8.864086 7.541852 5.154613 48 H 6.703387 8.112804 9.925002 8.087715 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494979 6.393855 6.057147 4.767434 4.407279 47 H 4.896818 6.873351 5.984932 4.911367 4.822663 48 H 3.556674 5.131638 4.543203 4.416431 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496323665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000026 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2748 2602. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 0.000000077 -0.000000143 2 9 0.000000227 0.000000687 0.000000392 3 9 0.000000131 0.000000791 0.000000158 4 8 0.000000019 0.000000121 0.000000046 5 7 0.000000262 -0.000000067 0.000000572 6 7 0.000000151 -0.000000197 0.000000407 7 7 0.000000557 -0.000000110 0.000000806 8 7 -0.000000081 -0.000000125 -0.000000220 9 7 -0.000000428 -0.000001476 -0.000000740 10 6 0.000000252 -0.000000174 0.000000585 11 6 0.000000304 0.000000097 0.000000621 12 6 0.000000123 0.000000134 0.000000347 13 6 0.000000005 0.000000221 0.000000059 14 6 -0.000000021 0.000000376 -0.000000061 15 6 -0.000000101 0.000000510 -0.000000273 16 6 -0.000000092 0.000000111 -0.000000092 17 6 -0.000000151 -0.000000249 -0.000000198 18 6 -0.000000139 -0.000000275 -0.000000362 19 6 -0.000000353 -0.000001275 -0.000000637 20 6 -0.000000199 -0.000000569 -0.000000377 21 6 -0.000000236 -0.000000798 -0.000000338 22 6 -0.000000366 -0.000000990 -0.000000453 23 6 -0.000000292 -0.000001051 -0.000000586 24 6 -0.000000250 -0.000000821 -0.000000556 25 6 -0.000000273 -0.000000529 -0.000000495 26 6 0.000000097 0.000000509 0.000000190 27 6 0.000000046 0.000000571 0.000000172 28 6 0.000000149 0.000000775 0.000000233 29 6 0.000000202 0.000000956 0.000000356 30 6 0.000000230 0.000000940 0.000000415 31 6 0.000000257 0.000000673 0.000000375 32 1 0.000000270 -0.000000449 0.000000616 33 1 0.000000348 0.000000317 0.000000697 34 1 -0.000000040 -0.000000012 -0.000000130 35 1 0.000000050 0.000000442 0.000000073 36 1 -0.000000174 -0.000000334 -0.000000297 37 1 -0.000000183 -0.000000801 -0.000000323 38 1 -0.000000296 -0.000001198 -0.000000494 39 1 -0.000000335 -0.000000810 -0.000000626 40 1 -0.000000232 -0.000000397 -0.000000435 41 1 0.000000045 0.000000391 0.000000034 42 1 0.000000246 0.000001147 0.000000400 43 1 0.000000300 0.000001085 0.000000504 44 1 0.000000238 0.000000230 0.000000481 45 1 0.000000171 -0.000000096 0.000000246 46 1 -0.000000178 0.000000391 -0.000000370 47 1 -0.000000165 0.000000559 -0.000000377 48 1 -0.000000078 0.000000693 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001476 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000027 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 111 DE= 2.32D-11 DEPred=-1.42D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00220 0.00247 0.00315 0.00395 0.00537 Eigenvalues --- 0.00811 0.00945 0.01314 0.01480 0.01641 Eigenvalues --- 0.01795 0.01919 0.02050 0.02067 0.02081 Eigenvalues --- 0.02129 0.02143 0.02153 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02214 0.02229 0.02234 Eigenvalues --- 0.02255 0.02266 0.02281 0.02293 0.02426 Eigenvalues --- 0.02482 0.02496 0.03110 0.04620 0.04725 Eigenvalues --- 0.04893 0.05170 0.05510 0.05555 0.05587 Eigenvalues --- 0.05912 0.06065 0.06199 0.06644 0.07298 Eigenvalues --- 0.07411 0.08457 0.08675 0.09855 0.12588 Eigenvalues --- 0.15084 0.15480 0.15702 0.15941 0.15968 Eigenvalues --- 0.15992 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16032 0.16106 0.16226 0.16979 0.18657 Eigenvalues --- 0.19224 0.19437 0.20783 0.21872 0.22039 Eigenvalues --- 0.22289 0.22670 0.22999 0.23389 0.23714 Eigenvalues --- 0.23999 0.24466 0.24671 0.24838 0.24997 Eigenvalues --- 0.25057 0.25204 0.25801 0.26221 0.26997 Eigenvalues --- 0.27165 0.28747 0.29384 0.30098 0.31165 Eigenvalues --- 0.32580 0.33537 0.34448 0.34494 0.34534 Eigenvalues --- 0.34678 0.34746 0.34826 0.34985 0.35352 Eigenvalues --- 0.35415 0.35447 0.35462 0.35500 0.35529 Eigenvalues --- 0.35720 0.35974 0.36134 0.36530 0.36726 Eigenvalues --- 0.39532 0.40632 0.41124 0.42149 0.42336 Eigenvalues --- 0.43257 0.44313 0.45343 0.45644 0.46519 Eigenvalues --- 0.46762 0.46933 0.47121 0.47461 0.47583 Eigenvalues --- 0.47936 0.48417 0.49301 0.51241 0.52202 Eigenvalues --- 0.52694 0.53851 0.54298 0.56446 0.59348 Eigenvalues --- 0.64289 0.67901 1.26271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.47770155D-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= 2.19517546D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26631 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00002 -0.00002 -1.56634 D15 2.57045 -0.00000 0.00000 -0.00002 -0.00002 2.57042 D16 0.53115 -0.00000 0.00000 -0.00002 -0.00002 0.53112 D17 1.54007 -0.00000 0.00000 -0.00002 -0.00002 1.54004 D18 -0.60636 -0.00000 0.00000 -0.00003 -0.00003 -0.60638 D19 -2.64566 -0.00000 0.00000 -0.00003 -0.00003 -2.64568 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91815 -0.00000 0.00000 -0.00001 -0.00001 0.91814 D31 3.03379 -0.00000 0.00000 -0.00001 -0.00001 3.03379 D32 -1.13545 -0.00000 0.00000 -0.00001 -0.00001 -1.13545 D33 3.04831 -0.00000 0.00000 -0.00001 -0.00001 3.04830 D34 -1.11923 -0.00000 0.00000 -0.00001 -0.00001 -1.11923 D35 0.99472 -0.00000 0.00000 -0.00000 -0.00000 0.99471 D36 -1.14767 -0.00000 0.00000 -0.00000 -0.00000 -1.14767 D37 0.96798 0.00000 0.00000 -0.00000 -0.00000 0.96798 D38 3.08193 0.00000 0.00000 -0.00000 -0.00000 3.08192 D39 -1.05376 -0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01136 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 -0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 -0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 -0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 0.00000 0.00000 0.00000 0.00000 0.98859 D63 2.36132 0.00000 0.00000 0.00000 0.00000 2.36133 D64 -0.80828 0.00000 0.00000 -0.00000 -0.00000 -0.80828 D65 -1.77117 0.00000 0.00000 0.00000 0.00000 -1.77116 D66 1.34241 -0.00000 0.00000 -0.00000 -0.00000 1.34241 D67 0.30103 0.00000 0.00000 0.00000 0.00000 0.30103 D68 -2.86858 -0.00000 0.00000 -0.00000 -0.00000 -2.86858 D69 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 0.00000 0.00000 -3.13893 D71 3.10316 0.00000 0.00000 0.00000 0.00000 3.10316 D72 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02291 D73 2.86902 0.00000 0.00000 0.00002 0.00002 2.86904 D74 -0.27416 0.00000 0.00000 0.00002 0.00002 -0.27414 D75 -0.28888 0.00000 0.00000 0.00002 0.00002 -0.28886 D76 2.85112 0.00000 0.00000 0.00002 0.00002 2.85114 D77 3.12941 -0.00000 0.00000 0.00000 0.00000 3.12941 D78 -0.03135 0.00000 0.00000 0.00000 0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 0.00000 0.00000 -0.01061 D80 3.11181 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D82 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D83 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 -0.00000 -0.00000 -3.11634 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.072142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695199 2 9 0 -2.003129 10.812773 2.790484 3 9 0 2.382334 9.359612 -0.049471 4 8 0 1.084526 8.430858 4.470819 5 7 0 1.112613 11.208236 5.094551 6 7 0 2.114115 10.936107 5.958493 7 7 0 2.699044 12.629212 4.575607 8 7 0 -0.487528 7.380562 6.491538 9 7 0 3.764025 4.202898 11.977352 10 6 0 3.038408 11.812932 5.606707 11 6 0 1.479367 12.215156 4.279694 12 6 0 -0.110890 10.438692 5.110345 13 6 0 -0.054233 9.196522 4.177880 14 6 0 -1.351268 8.341297 4.376554 15 6 0 -1.364431 7.115304 3.453924 16 6 0 -1.472844 7.893723 5.807508 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980637 4.685576 11.266067 20 6 0 0.124826 6.437177 8.682566 21 6 0 -0.109517 6.367892 10.064135 22 6 0 0.820630 5.792447 10.914126 23 6 0 2.016765 5.277909 10.392550 24 6 0 2.266463 5.349266 9.015130 25 6 0 1.326688 5.924089 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183168 9.291829 1.968384 28 6 0 1.294975 9.718858 0.653792 29 6 0 0.327563 10.500703 0.041343 30 6 0 -0.791200 10.863458 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989768 11.868479 6.118734 33 1 0 0.834757 12.611502 3.507609 34 1 0 0.911036 7.992847 5.326940 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019391 6.782793 10.485357 38 1 0 0.631885 5.746156 11.981244 39 1 0 3.191855 4.952025 8.611901 40 1 0 1.515554 5.972978 7.107180 41 1 0 1.958833 8.682244 2.414586 42 1 0 0.449147 10.815763 -0.988881 43 1 0 -1.580378 11.473009 0.358542 44 1 0 -0.939875 11.090011 4.828553 45 1 0 -0.258185 10.114530 6.141988 46 1 0 -0.481613 6.497546 3.633677 47 1 0 -2.257025 6.511272 3.636149 48 1 0 -1.367284 7.422574 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895249 5.611646 2.846693 0.000000 6 N 5.923752 5.196460 6.217147 3.090227 1.350354 7 N 7.629522 5.347574 5.672912 4.499314 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350107 12.702324 13.158467 9.022383 10.172398 10 C 7.206464 5.860761 6.200126 4.067716 2.082461 11 C 6.598679 4.038837 5.264138 3.809637 1.346250 12 C 4.088242 3.016995 5.831319 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716195 3.810428 5.599013 2.960093 5.057618 16 C 1.738015 4.231370 7.163479 2.935199 4.263671 17 C 1.715054 6.341180 9.529456 4.983077 5.920579 18 C 2.543572 6.356377 8.781546 4.079587 5.339298 19 C 8.190033 11.585162 12.257487 7.987351 9.171816 20 C 3.983391 7.641379 9.480794 4.757584 6.050833 21 C 4.700281 8.732052 10.837193 6.080029 7.044097 22 C 6.074745 9.958456 11.634606 6.967572 7.955091 23 C 6.765589 10.226713 11.217386 6.773260 8.003440 24 C 6.297204 9.318022 9.912784 5.616400 7.143517 25 C 4.981809 7.997853 8.974260 4.478133 6.119562 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667494 28 C 7.594473 4.079165 1.343870 4.033972 4.687413 29 C 7.840894 3.617635 2.352110 4.947475 5.162540 30 C 6.927193 2.343956 3.609552 4.798194 4.724127 31 C 5.606862 1.355061 4.068234 3.686640 3.691419 32 H 7.989817 6.935891 6.850184 4.793046 3.124563 33 H 6.787564 3.435592 5.061877 4.297435 2.136527 34 H 4.110212 4.783090 5.739213 0.977187 3.230072 35 H 2.843673 2.290844 6.229623 3.356775 4.117445 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741828 11.366369 6.581585 7.293201 38 H 6.771749 10.820535 12.683031 7.988680 8.802952 39 H 7.122531 9.758336 9.752001 5.804453 7.472294 40 H 4.925499 7.378252 7.964814 3.630063 5.623252 41 H 6.562142 4.514155 2.590321 2.248488 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132077 43 H 7.368068 2.555185 4.509547 5.767774 5.454548 44 H 4.155994 2.315404 6.150323 3.361140 2.073027 45 H 3.492621 3.842519 6.773212 2.725881 2.042646 46 H 4.210569 4.652652 5.473500 2.625128 5.183273 47 H 3.465306 4.391187 6.574230 3.943026 5.961785 48 H 4.611166 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432212 0.000000 9 N 9.180684 11.266001 7.633309 0.000000 10 C 1.321701 1.358178 5.732455 9.951093 0.000000 11 C 2.203915 1.321597 5.668705 11.343274 2.086470 12 C 2.432576 3.602784 3.376641 10.052655 3.471741 13 C 3.301284 4.418380 2.972956 10.017342 4.295529 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742098 6.940690 3.172762 10.364940 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.019005 8.034517 2.306626 7.760896 7.335293 18 C 5.233563 7.363956 1.378587 6.863107 6.539267 19 C 8.245625 10.389558 6.487469 1.163013 9.101148 20 C 5.623008 7.863524 2.462836 5.393643 6.844605 21 C 6.532184 8.787269 3.732539 4.832382 7.708862 22 C 7.258693 9.510342 4.877773 3.510083 8.326672 23 C 7.189265 9.399148 5.090238 2.592328 8.164225 24 C 6.370167 8.537804 4.251958 3.511639 7.347940 25 C 5.536008 7.732278 2.870936 4.834363 6.648141 26 C 4.037258 4.386130 4.430074 11.353619 4.670805 27 C 4.414894 4.498179 5.186818 11.521175 4.799507 28 C 5.503866 5.081555 6.536377 12.835304 5.652970 29 C 6.196291 5.542023 7.211426 13.926231 6.328025 30 C 5.934079 5.447012 6.692510 13.798060 6.230427 31 C 4.923374 4.889166 5.367316 12.578117 5.451633 32 H 2.100731 2.150797 6.350319 9.650673 1.081825 33 H 3.232730 2.148604 6.165631 12.289092 3.146427 34 H 3.241765 5.025669 1.920198 8.168919 4.381441 35 H 5.086012 6.137248 3.322344 10.949205 6.145972 36 H 6.887751 8.923055 3.350449 7.716745 8.187714 37 H 6.896476 9.106730 4.073181 5.635865 8.097485 38 H 8.087406 10.319549 5.836202 3.491699 9.123149 39 H 6.634104 8.687562 4.891993 3.494972 7.491781 40 H 5.129367 7.219070 2.524410 5.648661 6.218968 41 H 4.202772 4.560316 4.929563 10.713064 4.599600 42 H 7.145111 6.270100 8.284602 14.927879 7.155445 43 H 6.730305 6.118325 7.453595 14.711013 6.999426 44 H 3.259955 3.959148 4.090250 10.984731 4.117629 45 H 2.517234 4.185974 2.765748 9.229140 3.746814 46 H 5.642996 6.971452 2.991174 9.638867 6.673584 47 H 6.639226 7.929338 3.469875 10.543116 7.748052 48 H 6.090170 6.953725 4.180072 11.327870 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387395 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897251 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212311 4.789186 4.818858 3.915598 4.673361 18 C 6.673987 4.387662 4.272270 3.671221 4.347378 19 C 10.380645 8.974898 8.933167 8.921608 9.263518 20 C 7.389527 5.369213 5.285664 4.934194 5.478726 21 C 8.377041 6.411821 6.530866 6.146939 6.769662 22 C 9.257473 7.492609 7.598034 7.345313 7.885370 23 C 9.261814 7.685199 7.633261 7.544548 7.934295 24 C 8.377608 6.841155 6.601969 6.599744 6.872357 25 C 7.400265 5.642008 5.346226 5.237601 5.562118 26 C 3.316560 2.517995 1.524987 2.537873 2.998596 27 C 3.738412 3.586335 2.534190 3.623004 3.665290 28 C 4.405980 4.728158 3.809514 4.770663 4.657432 29 C 4.714830 5.088307 4.354032 5.125969 5.096025 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591888 4.875287 5.920093 34 H 4.387210 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738531 2.169111 1.093521 2.154688 36 H 8.130624 5.747296 5.878158 4.951790 5.672471 37 H 8.617692 6.563667 6.822161 6.313205 7.047742 38 H 10.093566 8.353494 8.559689 8.276411 8.864256 39 H 8.628656 7.298804 6.943586 7.075684 7.214170 40 H 6.852793 5.155121 4.629932 4.613450 4.790146 41 H 4.023677 3.825700 2.725092 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176760 6.059784 43 H 5.028743 5.080240 4.700942 5.099463 5.349543 44 H 2.723955 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091359 2.177626 2.730557 4.176700 46 H 6.078967 4.224999 2.786267 2.169697 1.092385 47 H 6.849020 4.712089 3.515158 2.172001 1.093063 48 H 5.880950 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766873 27 C 4.873189 7.238630 6.555015 10.530687 7.372202 28 C 6.128028 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771502 32 H 6.762816 7.931658 7.047672 8.894238 7.142133 33 H 5.733411 7.629116 7.224376 11.296848 8.087427 34 H 2.433856 4.184537 3.169449 7.105950 3.781331 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742229 2.729809 4.583455 2.163039 38 H 6.867092 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034317 2.687010 4.593497 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385065 5.144570 5.013274 9.890844 6.134808 45 H 2.553283 3.924047 3.538632 8.137549 4.485996 46 H 2.767199 4.798650 4.189571 8.574601 5.085538 47 H 2.690895 4.482727 4.394984 9.433023 5.580774 48 H 3.436289 5.707283 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081602 9.037362 7.929036 6.717920 27 C 8.704116 9.612669 9.368725 8.147021 7.061721 28 C 10.087425 10.996188 10.727833 9.484149 8.423177 29 C 10.850232 11.858676 11.716589 10.527368 9.385013 30 C 10.333488 11.441875 11.462634 10.367933 9.136649 31 C 8.979494 10.111669 10.193815 9.151513 7.888628 32 H 7.913709 8.364053 8.099003 7.338871 6.830121 33 H 9.102877 10.067582 10.128235 9.226193 8.169190 34 H 5.111069 6.005546 5.852686 4.735868 3.543505 35 H 6.804323 8.074476 8.403945 7.546633 6.171402 36 H 2.932412 4.252805 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255295 9.049232 8.674143 7.400713 6.416707 42 H 11.927482 12.924909 12.753909 11.544066 10.423578 43 H 11.064547 12.225137 12.328828 11.279846 10.015879 44 H 7.099241 8.258193 8.572065 7.795138 6.558497 45 H 5.426107 6.528211 6.829024 6.110363 4.919285 46 H 6.442520 7.429531 7.308335 6.150650 4.920405 47 H 6.778743 7.934584 8.089216 7.123597 5.811792 48 H 7.832749 8.935561 8.935737 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641977 5.633963 6.461298 7.226150 7.233162 33 H 3.159564 3.675709 4.089433 4.089954 3.621203 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764715 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342182 9.147970 10.518386 11.167568 10.526386 38 H 10.059774 10.636404 12.022197 12.855333 12.392435 39 H 8.152413 8.185661 9.468493 10.604078 10.586470 40 H 5.899035 6.126375 7.465018 8.475710 8.319283 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929832 4.987090 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654137 4.734219 5.439200 5.222372 47 H 4.008189 4.727353 5.639128 5.959722 5.405589 48 H 2.666691 3.192150 3.927895 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119212 4.162229 0.000000 34 H 4.435809 5.012589 4.964651 0.000000 35 H 2.833297 7.123865 4.786844 3.481434 0.000000 36 H 7.858160 8.734130 8.552674 5.226871 5.206687 37 H 9.148979 8.367991 9.279046 5.639153 6.817559 38 H 11.046152 9.117415 10.907642 7.028892 8.943164 39 H 9.447332 7.395261 9.501437 5.023913 8.084838 40 H 7.130742 6.469598 7.582243 2.759451 5.630026 41 H 3.369485 5.291267 4.230522 3.170954 4.522796 42 H 3.390732 8.010143 4.857138 6.933382 6.064862 43 H 2.136296 8.022639 4.128640 6.557717 4.576866 44 H 2.807659 5.154800 2.684986 3.642346 2.563059 45 H 4.106987 4.595866 3.790692 2.555957 3.020456 46 H 4.248094 7.417256 6.255333 2.653778 3.062839 47 H 4.428316 8.595658 6.840209 3.884643 2.513979 48 H 3.064998 7.890095 5.743608 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313140 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305412 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809942 10.094670 7.337683 5.436640 42 H 11.095403 12.250697 13.926897 11.579330 9.493998 43 H 9.730045 11.174311 13.144511 11.550557 9.240089 44 H 6.035828 7.110407 9.065771 8.310222 6.115987 45 H 4.829712 5.526732 7.346553 6.682418 4.607624 46 H 5.809675 6.878669 8.454960 6.376967 4.040924 47 H 5.372871 6.965423 8.864075 7.541860 5.154626 48 H 6.703385 8.112800 9.924998 8.087716 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987247 4.531879 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896815 6.873348 5.984930 4.911371 4.822661 48 H 3.556671 5.131635 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498027355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000020 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 783. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3165 1671. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 783. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 0.000000059 -0.000000041 2 9 0.000000232 0.000000678 0.000000378 3 9 0.000000097 0.000000817 0.000000161 4 8 -0.000000007 0.000000095 -0.000000164 5 7 0.000000243 0.000000065 0.000000462 6 7 0.000000248 -0.000000280 0.000000551 7 7 0.000000155 0.000000041 0.000000693 8 7 -0.000000141 -0.000000075 -0.000000242 9 7 -0.000000457 -0.000001452 -0.000000769 10 6 0.000000303 -0.000000429 0.000000555 11 6 0.000000359 0.000000112 0.000000678 12 6 0.000000292 0.000000087 0.000000296 13 6 0.000000153 0.000000322 0.000000184 14 6 0.000000037 0.000000224 -0.000000029 15 6 -0.000000155 0.000000534 -0.000000236 16 6 -0.000000086 0.000000060 -0.000000148 17 6 -0.000000114 -0.000000194 -0.000000341 18 6 -0.000000144 -0.000000377 -0.000000099 19 6 -0.000000368 -0.000001279 -0.000000665 20 6 -0.000000210 -0.000000518 -0.000000433 21 6 -0.000000216 -0.000000782 -0.000000446 22 6 -0.000000211 -0.000001028 -0.000000529 23 6 -0.000000357 -0.000001015 -0.000000539 24 6 -0.000000397 -0.000000776 -0.000000571 25 6 -0.000000228 -0.000000593 -0.000000410 26 6 0.000000170 0.000000515 0.000000174 27 6 0.000000142 0.000000505 0.000000137 28 6 0.000000118 0.000000773 0.000000180 29 6 0.000000260 0.000000981 0.000000342 30 6 0.000000226 0.000000926 0.000000461 31 6 0.000000088 0.000000753 0.000000237 32 1 0.000000325 -0.000000432 0.000000643 33 1 0.000000417 0.000000303 0.000000780 34 1 -0.000000078 -0.000000059 0.000000044 35 1 0.000000072 0.000000513 0.000000052 36 1 -0.000000157 -0.000000375 -0.000000252 37 1 -0.000000201 -0.000000760 -0.000000305 38 1 -0.000000294 -0.000001184 -0.000000489 39 1 -0.000000341 -0.000000824 -0.000000608 40 1 -0.000000234 -0.000000416 -0.000000450 41 1 0.000000008 0.000000417 0.000000059 42 1 0.000000258 0.000001135 0.000000415 43 1 0.000000295 0.000001079 0.000000514 44 1 0.000000229 0.000000219 0.000000431 45 1 0.000000097 -0.000000023 0.000000314 46 1 -0.000000145 0.000000418 -0.000000362 47 1 -0.000000157 0.000000545 -0.000000389 48 1 -0.000000072 0.000000696 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000034 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 112 DE= 4.55D-13 DEPred=-8.07D-12 R=-5.63D-02 Trust test=-5.63D-02 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00223 0.00260 0.00306 0.00395 0.00504 Eigenvalues --- 0.00817 0.00946 0.01313 0.01475 0.01641 Eigenvalues --- 0.01795 0.01919 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02186 Eigenvalues --- 0.02197 0.02202 0.02214 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02280 0.02295 0.02424 Eigenvalues --- 0.02483 0.02494 0.03115 0.04618 0.04728 Eigenvalues --- 0.04883 0.05171 0.05513 0.05561 0.05586 Eigenvalues --- 0.05842 0.06084 0.06205 0.06645 0.07345 Eigenvalues --- 0.07430 0.08458 0.08688 0.09851 0.12567 Eigenvalues --- 0.15065 0.15462 0.15739 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16031 0.16106 0.16223 0.16985 0.18698 Eigenvalues --- 0.19196 0.19450 0.20777 0.21842 0.22044 Eigenvalues --- 0.22338 0.22695 0.23000 0.23391 0.23709 Eigenvalues --- 0.23996 0.24469 0.24664 0.24837 0.24996 Eigenvalues --- 0.25063 0.25205 0.25800 0.26230 0.26974 Eigenvalues --- 0.27170 0.28758 0.29387 0.30076 0.31165 Eigenvalues --- 0.32595 0.33557 0.34446 0.34492 0.34534 Eigenvalues --- 0.34684 0.34756 0.34827 0.34975 0.35352 Eigenvalues --- 0.35415 0.35447 0.35463 0.35500 0.35528 Eigenvalues --- 0.35719 0.35973 0.36131 0.36543 0.36806 Eigenvalues --- 0.39572 0.40661 0.41100 0.42126 0.42335 Eigenvalues --- 0.43260 0.44342 0.45342 0.45663 0.46517 Eigenvalues --- 0.46764 0.46929 0.47167 0.47477 0.47583 Eigenvalues --- 0.47936 0.48410 0.49251 0.51270 0.52214 Eigenvalues --- 0.52779 0.53905 0.54295 0.56491 0.59332 Eigenvalues --- 0.64223 0.67973 1.26265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.64424217D-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= 2.22679064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00306 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0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.788715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812770 2.790486 3 9 0 2.382340 9.359620 -0.049469 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112612 11.208235 5.094551 6 7 0 2.114128 10.936097 5.958474 7 7 0 2.699024 12.629233 4.575610 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038409 11.812935 5.606689 11 6 0 1.479346 12.215173 4.279707 12 6 0 -0.110888 10.438685 5.110348 13 6 0 -0.054230 9.196518 4.177880 14 6 0 -1.351266 8.341293 4.376552 15 6 0 -1.364428 7.115301 3.453921 16 6 0 -1.472843 7.893718 5.807506 17 6 0 -2.182968 7.278226 8.052157 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109509 6.367912 10.064138 22 6 0 0.820638 5.792468 10.914129 23 6 0 2.016762 5.277909 10.392551 24 6 0 2.266451 5.349244 9.015129 25 6 0 1.326677 5.924067 8.173673 26 6 0 0.066394 9.648061 2.726279 27 6 0 1.183172 9.291831 1.968386 28 6 0 1.294980 9.718863 0.653794 29 6 0 0.327567 10.500708 0.041346 30 6 0 -0.791196 10.863461 0.784798 31 6 0 -0.900685 10.436256 2.098350 32 1 0 3.989777 11.868479 6.118703 33 1 0 0.834722 12.611531 3.507640 34 1 0 0.911039 7.992841 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733153 7.070300 8.958603 37 1 0 -1.019375 6.782830 10.485360 38 1 0 0.631899 5.746193 11.981250 39 1 0 3.191836 4.951986 8.611899 40 1 0 1.515536 5.972940 7.107176 41 1 0 1.958838 8.682246 2.414587 42 1 0 0.449153 10.815771 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939875 11.090001 4.828559 45 1 0 -0.258179 10.114521 6.141991 46 1 0 -0.481609 6.497543 3.633674 47 1 0 -2.257021 6.511267 3.636144 48 1 0 -1.367280 7.422572 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442846 3.895245 5.611643 2.846699 0.000000 6 N 5.923762 5.196455 6.217121 3.090220 1.350354 7 N 7.629520 5.347563 5.672919 4.499332 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377571 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206471 5.860752 6.200105 4.067720 2.082461 11 C 6.598672 4.038828 5.264157 3.809659 1.346250 12 C 4.088240 3.016997 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057619 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341177 9.529458 4.983078 5.920578 18 C 2.543572 6.356374 8.781549 4.079588 5.339299 19 C 8.190032 11.585159 12.257490 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757584 6.050834 21 C 4.700281 8.732042 10.837189 6.080023 7.044082 22 C 6.074745 9.958447 11.634603 6.967566 7.955078 23 C 6.765588 10.226710 11.217389 6.773260 8.003441 24 C 6.297203 9.318025 9.912794 5.616406 7.143532 25 C 4.981807 7.997857 8.974269 4.478140 6.119579 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687410 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927192 2.343956 3.609552 4.798194 4.724122 31 C 5.606860 1.355062 4.068234 3.686641 3.691415 32 H 7.989828 6.935881 6.850152 4.793046 3.124562 33 H 6.787550 3.435583 5.061923 4.297464 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844217 37 H 4.424573 8.741811 11.366360 6.581573 7.293174 38 H 6.771749 10.820522 12.683024 7.988671 8.802932 39 H 7.122529 9.758344 9.752016 5.804464 7.472320 40 H 4.925497 7.378263 7.964830 3.630081 5.623285 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155985 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842522 6.773211 2.725881 2.042647 46 H 4.210572 4.652651 5.473502 2.625124 5.183274 47 H 3.465309 4.391187 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432222 0.000000 9 N 9.180689 11.266018 7.633308 0.000000 10 C 1.321701 1.358179 5.732465 9.951108 0.000000 11 C 2.203915 1.321597 5.668712 11.343283 2.086470 12 C 2.432577 3.602783 3.376638 10.052648 3.471741 13 C 3.301277 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742092 6.940697 3.172762 10.364941 6.788752 16 C 4.705872 6.430175 1.304637 8.894602 5.979297 17 C 6.019016 8.034519 2.306626 7.760895 7.335303 18 C 5.233572 7.363963 1.378587 6.863107 6.539278 19 C 8.245631 10.389574 6.487468 1.163013 9.101163 20 C 5.623016 7.863534 2.462835 5.393642 6.844617 21 C 6.532178 8.787260 3.732537 4.832383 7.708859 22 C 7.258689 9.510337 4.877771 3.510083 8.326671 23 C 7.189271 9.399162 5.090238 2.592328 8.164240 24 C 6.370186 8.537838 4.251959 3.511639 7.347971 25 C 5.536030 7.732311 2.870938 4.834363 6.648172 26 C 4.037243 4.386131 4.430074 11.353618 4.670794 27 C 4.414872 4.498186 5.186820 11.521175 4.799492 28 C 5.503843 5.081558 6.536378 12.835305 5.652950 29 C 6.196270 5.542019 7.211426 13.926231 6.328005 30 C 5.934063 5.447003 6.692510 13.798059 6.230410 31 C 4.923363 4.889159 5.367315 12.578115 5.451620 32 H 2.100731 2.150797 6.350331 9.650694 1.081825 33 H 3.232730 2.148603 6.165635 12.289099 3.146427 34 H 3.241761 5.025685 1.920200 8.168917 4.381448 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887764 8.923055 3.350449 7.716743 8.187725 37 H 6.896460 9.106704 4.073176 5.635865 8.097468 38 H 8.087394 10.319532 5.836199 3.491699 9.123139 39 H 6.634132 8.687612 4.891995 3.494971 7.491825 40 H 5.129402 7.219121 2.524414 5.648661 6.219015 41 H 4.202748 4.560329 4.929565 10.713065 4.599587 42 H 7.145089 6.270094 8.284602 14.927880 7.155423 43 H 6.730291 6.118311 7.453594 14.711011 6.999409 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517242 4.185974 2.765744 9.229131 3.746819 46 H 5.642988 6.971462 2.991175 9.638869 6.673583 47 H 6.639223 7.929343 3.469876 10.543117 7.748052 48 H 6.090161 6.953730 4.180072 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387404 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897259 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969480 2.522980 1.504239 2.481340 17 C 7.212306 4.789181 4.818857 3.915598 4.673363 18 C 6.673988 4.387657 4.272268 3.671221 4.347380 19 C 10.380653 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369207 5.285662 4.934194 5.478728 21 C 8.377026 6.411803 6.530857 6.146936 6.769666 22 C 9.257462 7.492593 7.598026 7.345311 7.885373 23 C 9.261821 7.685192 7.633259 7.544547 7.934296 24 C 8.377633 6.841159 6.601973 6.599745 6.872356 25 C 7.400290 5.642014 5.346232 5.237603 5.562117 26 C 3.316570 2.517995 1.524988 2.537874 2.998597 27 C 3.738430 3.586334 2.534190 3.623005 3.665292 28 C 4.405996 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096027 30 C 4.381424 4.399277 3.851600 4.424444 4.636972 31 C 3.686112 3.113827 2.564739 3.127634 3.616817 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591904 4.875293 5.920108 34 H 4.387226 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130617 5.747291 5.878157 4.951790 5.672473 37 H 8.617661 6.563640 6.822147 6.313200 7.047747 38 H 10.093544 8.353472 8.559678 8.276407 8.864261 39 H 8.628696 7.298815 6.943595 7.075686 7.214167 40 H 6.852837 5.155139 4.629945 4.613454 4.790141 41 H 4.023700 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059785 43 H 5.028738 5.080241 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815840 4.227069 45 H 3.301490 1.091359 2.177626 2.730559 4.176700 46 H 6.078980 4.224997 2.786266 2.169696 1.092385 47 H 6.849026 4.712088 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766872 27 C 4.873190 7.238631 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737740 9.099771 31 C 4.533178 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931673 7.047688 8.894260 7.142150 33 H 5.733410 7.629103 7.224373 11.296855 8.087427 34 H 2.433858 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408422 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877078 44 H 3.385058 5.144559 5.013264 9.890834 6.134798 45 H 2.553283 3.924043 3.538626 8.137539 4.485988 46 H 2.767200 4.798654 4.189573 8.574603 5.085540 47 H 2.690895 4.482731 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242492 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081595 9.037361 7.929042 6.717926 27 C 8.704110 9.612664 9.368725 8.147028 7.061729 28 C 10.087419 10.996183 10.727835 9.484157 8.423185 29 C 10.850225 11.858670 11.716589 10.527375 9.385020 30 C 10.333479 11.441867 11.462633 10.367938 9.136655 31 C 8.979485 10.111661 10.193813 9.151517 7.888633 32 H 7.913712 8.364058 8.099024 7.338907 6.830156 33 H 9.102857 10.067566 10.128239 9.226217 8.169213 34 H 5.111063 6.005540 5.852684 4.735873 3.543512 35 H 6.804319 8.074473 8.403944 7.546634 6.171403 36 H 2.932416 4.252807 5.275469 5.287842 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674144 7.400721 6.416716 42 H 11.927475 12.924903 12.753910 11.544072 10.423585 43 H 11.064538 12.225129 12.328826 11.279850 10.015884 44 H 7.099219 8.258173 8.572056 7.795139 6.558500 45 H 5.426087 6.528192 6.829015 6.110364 4.919289 46 H 6.442525 7.429536 7.308337 6.150649 4.920403 47 H 6.778751 7.934590 8.089218 7.123593 5.811787 48 H 7.832751 8.935564 8.935738 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641962 5.633941 6.461270 7.226123 7.233140 33 H 3.159589 3.675749 4.089474 4.089984 3.621219 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342168 9.147959 10.518375 11.167555 10.526372 38 H 10.059764 10.636395 12.022189 12.855323 12.392423 39 H 8.152424 8.185674 9.468506 10.604090 10.586481 40 H 5.899049 6.126391 7.465033 8.475725 8.319295 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654138 4.734221 5.439201 5.222372 47 H 4.008190 4.727355 5.639131 5.959724 5.405590 48 H 2.666692 3.192152 3.927897 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490850 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012594 4.964672 0.000000 35 H 2.833295 7.123864 4.786839 3.481434 0.000000 36 H 7.858159 8.734148 8.552658 5.226872 5.206688 37 H 9.148964 8.367982 9.279008 5.639143 6.817553 38 H 11.046140 9.117411 10.907615 7.028883 8.943160 39 H 9.447342 7.395310 9.501477 5.023923 8.084841 40 H 7.130754 6.469647 7.582286 2.759468 5.630030 41 H 3.369485 5.291245 4.230565 3.170955 4.522796 42 H 3.390732 8.010113 4.857167 6.933383 6.064861 43 H 2.136295 8.022618 4.128645 6.557717 4.576864 44 H 2.807661 5.154801 2.684972 3.642343 2.563055 45 H 4.106989 4.595873 3.790685 2.555955 3.020460 46 H 4.248093 7.417252 6.255354 2.653777 3.062839 47 H 4.428317 8.595657 6.840219 3.884643 2.513980 48 H 3.064999 7.890087 5.743626 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809932 10.094662 7.337697 5.436658 42 H 11.095403 12.250685 13.926887 11.579342 9.494012 43 H 9.730043 11.174295 13.144499 11.550567 9.240101 44 H 6.035818 7.110375 9.065745 8.310230 6.116000 45 H 4.829708 5.526702 7.346528 6.682426 4.607640 46 H 5.809679 6.878676 8.454966 6.376964 4.040918 47 H 5.372875 6.965434 8.864084 7.541853 5.154614 48 H 6.703387 8.112803 9.925002 8.087715 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494979 6.393855 6.057147 4.767434 4.407279 47 H 4.896817 6.873350 5.984931 4.911368 4.822663 48 H 3.556674 5.131638 4.543203 4.416431 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496411817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000017 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1351 735. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 0.000000082 -0.000000157 2 9 0.000000235 0.000000684 0.000000384 3 9 0.000000134 0.000000791 0.000000151 4 8 0.000000004 0.000000122 0.000000042 5 7 0.000000291 -0.000000056 0.000000564 6 7 0.000000145 -0.000000158 0.000000370 7 7 0.000000533 -0.000000042 0.000000728 8 7 -0.000000138 -0.000000092 -0.000000250 9 7 -0.000000404 -0.000001489 -0.000000720 10 6 0.000000240 -0.000000273 0.000000674 11 6 0.000000282 0.000000049 0.000000661 12 6 0.000000146 0.000000120 0.000000353 13 6 0.000000012 0.000000246 0.000000059 14 6 -0.000000031 0.000000380 -0.000000044 15 6 -0.000000096 0.000000509 -0.000000274 16 6 -0.000000025 0.000000087 -0.000000081 17 6 -0.000000168 -0.000000249 -0.000000184 18 6 -0.000000114 -0.000000274 -0.000000386 19 6 -0.000000567 -0.000001148 -0.000000831 20 6 -0.000000202 -0.000000569 -0.000000377 21 6 -0.000000211 -0.000000814 -0.000000282 22 6 -0.000000194 -0.000001068 -0.000000515 23 6 -0.000000241 -0.000001080 -0.000000528 24 6 -0.000000285 -0.000000827 -0.000000386 25 6 -0.000000208 -0.000000571 -0.000000476 26 6 0.000000112 0.000000505 0.000000186 27 6 0.000000035 0.000000572 0.000000184 28 6 0.000000154 0.000000763 0.000000250 29 6 0.000000206 0.000000965 0.000000336 30 6 0.000000213 0.000000945 0.000000426 31 6 0.000000251 0.000000672 0.000000387 32 1 0.000000283 -0.000000432 0.000000613 33 1 0.000000364 0.000000314 0.000000695 34 1 -0.000000036 -0.000000019 -0.000000123 35 1 0.000000054 0.000000439 0.000000071 36 1 -0.000000177 -0.000000343 -0.000000280 37 1 -0.000000205 -0.000000792 -0.000000328 38 1 -0.000000313 -0.000001193 -0.000000529 39 1 -0.000000365 -0.000000787 -0.000000630 40 1 -0.000000239 -0.000000384 -0.000000449 41 1 0.000000044 0.000000396 0.000000027 42 1 0.000000247 0.000001146 0.000000398 43 1 0.000000301 0.000001084 0.000000502 44 1 0.000000235 0.000000231 0.000000472 45 1 0.000000162 -0.000000086 0.000000242 46 1 -0.000000180 0.000000393 -0.000000372 47 1 -0.000000167 0.000000557 -0.000000377 48 1 -0.000000078 0.000000691 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001489 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000035 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 113 DE= 0.00D+00 DEPred=-6.79D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00216 0.00241 0.00317 0.00392 0.00556 Eigenvalues --- 0.00809 0.00945 0.01313 0.01482 0.01642 Eigenvalues --- 0.01795 0.01919 0.02051 0.02067 0.02081 Eigenvalues --- 0.02129 0.02142 0.02154 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02266 0.02282 0.02293 0.02427 Eigenvalues --- 0.02482 0.02499 0.03110 0.04621 0.04726 Eigenvalues --- 0.04896 0.05177 0.05513 0.05554 0.05587 Eigenvalues --- 0.05924 0.06053 0.06198 0.06652 0.07296 Eigenvalues --- 0.07424 0.08458 0.08677 0.09857 0.12597 Eigenvalues --- 0.15100 0.15487 0.15679 0.15942 0.15971 Eigenvalues --- 0.15992 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16030 0.16106 0.16226 0.16985 0.18640 Eigenvalues --- 0.19231 0.19439 0.20824 0.21893 0.22038 Eigenvalues --- 0.22291 0.22668 0.23000 0.23393 0.23714 Eigenvalues --- 0.23995 0.24461 0.24668 0.24839 0.24993 Eigenvalues --- 0.25058 0.25208 0.25804 0.26236 0.27003 Eigenvalues --- 0.27177 0.28748 0.29388 0.30087 0.31183 Eigenvalues --- 0.32591 0.33511 0.34448 0.34489 0.34532 Eigenvalues --- 0.34665 0.34735 0.34822 0.34990 0.35353 Eigenvalues --- 0.35414 0.35443 0.35461 0.35500 0.35529 Eigenvalues --- 0.35720 0.35974 0.36140 0.36495 0.36761 Eigenvalues --- 0.39566 0.40661 0.41045 0.42031 0.42341 Eigenvalues --- 0.43253 0.44284 0.45350 0.45741 0.46520 Eigenvalues --- 0.46765 0.46919 0.47135 0.47470 0.47583 Eigenvalues --- 0.47935 0.48408 0.49279 0.51228 0.52302 Eigenvalues --- 0.52670 0.53872 0.54315 0.56471 0.59356 Eigenvalues --- 0.64360 0.67851 1.26250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.27001129D-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= 2.16348031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.147943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977468 6.695200 2 9 0 -2.003129 10.812774 2.790483 3 9 0 2.382332 9.359609 -0.049473 4 8 0 1.084526 8.430861 4.470820 5 7 0 1.112614 11.208237 5.094551 6 7 0 2.114112 10.936111 5.958499 7 7 0 2.699050 12.629207 4.575605 8 7 0 -0.487527 7.380564 6.491539 9 7 0 3.764025 4.202897 11.977351 10 6 0 3.038407 11.812932 5.606712 11 6 0 1.479373 12.215151 4.279689 12 6 0 -0.110891 10.438694 5.110344 13 6 0 -0.054234 9.196524 4.177880 14 6 0 -1.351268 8.341299 4.376554 15 6 0 -1.364432 7.115306 3.453926 16 6 0 -1.472843 7.893725 5.807509 17 6 0 -2.182967 7.278229 8.052159 18 6 0 -0.862868 7.032153 7.771472 19 6 0 2.980638 4.685575 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109520 6.367884 10.064135 22 6 0 0.820628 5.792440 10.914125 23 6 0 2.016766 5.277909 10.392549 24 6 0 2.266467 5.349273 9.015130 25 6 0 1.326692 5.924097 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183166 9.291828 1.968384 28 6 0 1.294973 9.718856 0.653791 29 6 0 0.327561 10.500700 0.041342 30 6 0 -0.791201 10.863457 0.784794 31 6 0 -0.900689 10.436256 2.098347 32 1 0 3.989766 11.868481 6.118743 33 1 0 0.834768 12.611494 3.507598 34 1 0 0.911036 7.992849 5.326940 35 1 0 -2.211548 8.973729 4.140464 36 1 0 -2.733152 7.070303 8.958605 37 1 0 -1.019397 6.782779 10.485356 38 1 0 0.631879 5.746142 11.981242 39 1 0 3.191861 4.952038 8.611902 40 1 0 1.515560 5.972991 7.107182 41 1 0 1.958832 8.682243 2.414586 42 1 0 0.449145 10.815760 -0.988882 43 1 0 -1.580380 11.473008 0.358541 44 1 0 -0.939874 11.090014 4.828551 45 1 0 -0.258186 10.114533 6.141987 46 1 0 -0.481614 6.497547 3.633679 47 1 0 -2.257027 6.511273 3.636151 48 1 0 -1.367285 7.422575 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442847 3.895250 5.611647 2.846691 0.000000 6 N 5.923749 5.196461 6.217156 3.090229 1.350354 7 N 7.629523 5.347576 5.672911 4.499308 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377568 9 N 9.350106 12.702325 13.158466 9.022383 10.172398 10 C 7.206462 5.860763 6.200133 4.067716 2.082461 11 C 6.598681 4.038839 5.264132 3.809631 1.346250 12 C 4.088243 3.016994 5.831320 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716194 3.810428 5.599012 2.960093 5.057617 16 C 1.738015 4.231370 7.163478 2.935199 4.263671 17 C 1.715054 6.341181 9.529455 4.983077 5.920580 18 C 2.543572 6.356378 8.781546 4.079587 5.339299 19 C 8.190033 11.585163 12.257486 7.987351 9.171817 20 C 3.983392 7.641380 9.480793 4.757584 6.050834 21 C 4.700281 8.732056 10.837195 6.080032 7.044103 22 C 6.074745 9.958459 11.634607 6.967574 7.955096 23 C 6.765589 10.226715 11.217385 6.773261 8.003441 24 C 6.297204 9.318021 9.912782 5.616398 7.143513 25 C 4.981809 7.997852 8.974257 4.478131 6.119557 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033971 4.687415 29 C 7.840894 3.617635 2.352110 4.947475 5.162542 30 C 6.927193 2.343956 3.609553 4.798193 4.724128 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989814 6.935893 6.850195 4.793047 3.124563 33 H 6.787569 3.435594 5.061864 4.297426 2.136527 34 H 4.110211 4.783089 5.739212 0.977187 3.230071 35 H 2.843673 2.290845 6.229623 3.356775 4.117446 36 H 2.449403 7.251534 10.609173 6.046983 6.844219 37 H 4.424573 8.741834 11.366373 6.581589 7.293211 38 H 6.771749 10.820540 12.683033 7.988683 8.802960 39 H 7.122531 9.758333 9.751996 5.804450 7.472286 40 H 4.925500 7.378249 7.964808 3.630058 5.623241 41 H 6.562142 4.514155 2.590320 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132079 43 H 7.368068 2.555185 4.509547 5.767774 5.454550 44 H 4.155997 2.315403 6.150323 3.361140 2.073027 45 H 3.492622 3.842518 6.773213 2.725881 2.042646 46 H 4.210568 4.652652 5.473499 2.625129 5.183272 47 H 3.465304 4.391187 6.574228 3.943027 5.961784 48 H 4.611165 3.470750 4.882385 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432210 0.000000 9 N 9.180684 11.265997 7.633309 0.000000 10 C 1.321701 1.358179 5.732453 9.951090 0.000000 11 C 2.203915 1.321597 5.668704 11.343273 2.086470 12 C 2.432576 3.602784 3.376642 10.052657 3.471741 13 C 3.301286 4.418378 2.972956 10.017342 4.295530 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742100 6.940688 3.172762 10.364939 6.788754 16 C 4.705864 6.430168 1.304637 8.894602 5.979288 17 C 6.019003 8.034518 2.306626 7.760896 7.335291 18 C 5.233561 7.363955 1.378586 6.863107 6.539265 19 C 8.245625 10.389554 6.487468 1.163013 9.101145 20 C 5.623007 7.863523 2.462836 5.393642 6.844602 21 C 6.532187 8.787274 3.732540 4.832382 7.708866 22 C 7.258697 9.510346 4.877774 3.510083 8.326675 23 C 7.189265 9.399145 5.090238 2.592327 8.164222 24 C 6.370162 8.537795 4.251958 3.511639 7.347931 25 C 5.536002 7.732269 2.870936 4.834363 6.648132 26 C 4.037263 4.386130 4.430074 11.353619 4.670808 27 C 4.414901 4.498178 5.186818 11.521175 4.799512 28 C 5.503874 5.081554 6.536376 12.835303 5.652976 29 C 6.196297 5.542025 7.211425 13.926231 6.328032 30 C 5.934083 5.447015 6.692510 13.798060 6.230433 31 C 4.923378 4.889167 5.367316 12.578117 5.451636 32 H 2.100731 2.150797 6.350317 9.650669 1.081825 33 H 3.232730 2.148604 6.165630 12.289090 3.146427 34 H 3.241766 5.025665 1.920198 8.168919 4.381440 35 H 5.086012 6.137249 3.322344 10.949205 6.145973 36 H 6.887748 8.923056 3.350449 7.716745 8.187711 37 H 6.896483 9.106740 4.073182 5.635864 8.097492 38 H 8.087412 10.319556 5.836202 3.491698 9.123155 39 H 6.634096 8.687547 4.891992 3.494972 7.491768 40 H 5.129356 7.219054 2.524408 5.648661 6.218954 41 H 4.202779 4.560312 4.929562 10.713063 4.599605 42 H 7.145118 6.270102 8.284601 14.927879 7.155452 43 H 6.730309 6.118328 7.453595 14.711013 6.999431 44 H 3.259954 3.959149 4.090252 10.984734 4.117629 45 H 2.517231 4.185974 2.765749 9.229144 3.746813 46 H 5.642999 6.971449 2.991173 9.638866 6.673585 47 H 6.639227 7.929336 3.469875 10.543115 7.748052 48 H 6.090173 6.953724 4.180072 11.327869 6.995308 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387392 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897248 3.919184 2.563630 1.534430 0.000000 16 C 5.452021 2.969482 2.522980 1.504239 2.481339 17 C 7.212313 4.789188 4.818858 3.915598 4.673360 18 C 6.673988 4.387664 4.272270 3.671221 4.347377 19 C 10.380644 8.974900 8.933167 8.921608 9.263517 20 C 7.389527 5.369216 5.285665 4.934194 5.478726 21 C 8.377047 6.411828 6.530869 6.146940 6.769661 22 C 9.257478 7.492615 7.598037 7.345314 7.885368 23 C 9.261813 7.685201 7.633262 7.544548 7.934294 24 C 8.377601 6.841154 6.601968 6.599743 6.872357 25 C 7.400257 5.642006 5.346224 5.237601 5.562119 26 C 3.316557 2.517995 1.524987 2.537873 2.998596 27 C 3.738407 3.586335 2.534190 3.623003 3.665289 28 C 4.405976 4.728158 3.809514 4.770663 4.657431 29 C 4.714827 5.088307 4.354032 5.125968 5.096025 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221134 6.633467 7.639461 33 H 1.081077 2.860790 3.591883 4.875285 5.920088 34 H 4.387206 2.659587 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154688 36 H 8.130627 5.747298 5.878158 4.951789 5.672469 37 H 8.617704 6.563677 6.822167 6.313207 7.047740 38 H 10.093575 8.353503 8.559693 8.276412 8.864254 39 H 8.628644 7.298800 6.943583 7.075683 7.214171 40 H 6.852779 5.155115 4.629927 4.613449 4.790148 41 H 4.023671 3.825700 2.725092 3.862943 3.818324 42 H 5.547748 6.136479 5.437899 6.176759 6.059783 43 H 5.028744 5.080240 4.700942 5.099463 5.349543 44 H 2.723957 1.091256 2.189301 2.815845 4.227074 45 H 3.301494 1.091358 2.177625 2.730557 4.176699 46 H 6.078964 4.225000 2.786268 2.169697 1.092385 47 H 6.849018 4.712089 3.515158 2.172001 1.093063 48 H 5.880947 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535881 1.469568 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718047 1.403015 22 C 5.979376 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453007 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297917 6.766873 27 C 4.873188 7.238629 6.555015 10.530687 7.372202 28 C 6.128027 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917001 9.551130 30 C 5.874659 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771503 32 H 6.762813 7.931654 7.047668 8.894234 7.142129 33 H 5.733411 7.629120 7.224378 11.296847 8.087428 34 H 2.433855 4.184537 3.169449 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648684 2.674499 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275429 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520283 8.783567 8.671076 13.632543 9.877081 44 H 3.385067 5.144573 5.013277 9.890847 6.134812 45 H 2.553283 3.924049 3.538634 8.137552 4.485999 46 H 2.767199 4.798649 4.189569 8.574600 5.085537 47 H 2.690894 4.482726 4.394983 9.433022 5.580773 48 H 3.436289 5.707282 5.403939 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081604 9.037362 7.929035 6.717918 27 C 8.704118 9.612671 9.368725 8.147019 7.061718 28 C 10.087427 10.996190 10.727833 9.484147 8.423174 29 C 10.850234 11.858678 11.716589 10.527366 9.385010 30 C 10.333491 11.441877 11.462634 10.367931 9.136647 31 C 8.979497 10.111671 10.193816 9.151511 7.888626 32 H 7.913711 8.364054 8.098999 7.338861 6.830111 33 H 9.102884 10.067588 10.128235 9.226186 8.169183 34 H 5.111072 6.005548 5.852686 4.735867 3.543502 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084778 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255297 9.049234 8.674142 7.400710 6.416704 42 H 11.927484 12.924911 12.753910 11.544064 10.423575 43 H 11.064550 12.225140 12.328829 11.279845 10.015878 44 H 7.099249 8.258200 8.572069 7.795138 6.558497 45 H 5.426115 6.528218 6.829028 6.110362 4.919284 46 H 6.442518 7.429529 7.308334 6.150651 4.920405 47 H 6.778741 7.934581 8.089216 7.123599 5.811794 48 H 7.832748 8.935560 8.935736 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641982 5.633970 6.461308 7.226159 7.233169 33 H 3.159556 3.675696 4.089420 4.089944 3.621198 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764715 4.042673 5.000779 5.057817 4.104751 36 H 7.302340 8.314801 9.602633 10.032605 9.217938 37 H 8.342187 9.147974 10.518390 11.167572 10.526391 38 H 10.059778 10.636407 12.022201 12.855336 12.392439 39 H 8.152410 8.185656 9.468488 10.604074 10.586467 40 H 5.899030 6.126370 7.465013 8.475706 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324068 3.654136 4.734219 5.439199 5.222371 47 H 4.008188 4.727352 5.639127 5.959721 5.405588 48 H 2.666690 3.192149 3.927893 4.235057 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490870 0.000000 33 H 3.119208 4.162229 0.000000 34 H 4.435808 5.012589 4.964645 0.000000 35 H 2.833298 7.123866 4.786846 3.481433 0.000000 36 H 7.858161 8.734126 8.552679 5.226871 5.206686 37 H 9.148984 8.367997 9.279059 5.639157 6.817561 38 H 11.046156 9.117419 10.907652 7.028895 8.943165 39 H 9.447329 7.395247 9.501425 5.023910 8.084837 40 H 7.130738 6.469583 7.582229 2.759445 5.630025 41 H 3.369485 5.291275 4.230509 3.170954 4.522796 42 H 3.390732 8.010153 4.857129 6.933381 6.064862 43 H 2.136296 8.022646 4.128638 6.557716 4.576867 44 H 2.807659 5.154799 2.684990 3.642347 2.563060 45 H 4.106986 4.595864 3.790694 2.555958 3.020455 46 H 4.248094 7.417258 6.255326 2.653778 3.062839 47 H 4.428316 8.595659 6.840205 3.884643 2.513979 48 H 3.064998 7.890099 5.743601 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809946 10.094672 7.337678 5.436634 42 H 11.095403 12.250702 13.926900 11.579326 9.493993 43 H 9.730046 11.174316 13.144515 11.550554 9.240086 44 H 6.035832 7.110418 9.065780 8.310219 6.115982 45 H 4.829714 5.526743 7.346562 6.682415 4.607618 46 H 5.809674 6.878667 8.454957 6.376969 4.040927 47 H 5.372869 6.965419 8.864071 7.541863 5.154630 48 H 6.703384 8.112799 9.924997 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987246 4.531879 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494977 6.393852 6.057147 4.767439 4.407280 47 H 4.896814 6.873347 5.984930 4.911372 4.822661 48 H 3.556670 5.131634 4.543202 4.416434 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498437653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000024 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3144 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1614 1398. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000025 0.000000058 2 9 0.000000197 0.000000687 0.000000396 3 9 0.000000071 0.000000829 0.000000177 4 8 0.000000032 0.000000076 -0.000000265 5 7 0.000000077 -0.000000024 0.000000446 6 7 0.000000345 -0.000000273 0.000000660 7 7 0.000000140 -0.000000022 0.000000818 8 7 -0.000000061 -0.000000080 -0.000000274 9 7 -0.000000490 -0.000001433 -0.000000798 10 6 0.000000333 -0.000000364 0.000000391 11 6 0.000000479 0.000000194 0.000000687 12 6 0.000000327 0.000000059 0.000000263 13 6 0.000000195 0.000000355 0.000000237 14 6 0.000000072 0.000000154 -0.000000048 15 6 -0.000000174 0.000000545 -0.000000216 16 6 -0.000000139 0.000000068 -0.000000187 17 6 -0.000000137 -0.000000165 -0.000000400 18 6 -0.000000246 -0.000000403 0.000000053 19 6 -0.000000202 -0.000001379 -0.000000524 20 6 -0.000000211 -0.000000507 -0.000000426 21 6 -0.000000262 -0.000000755 -0.000000504 22 6 -0.000000318 -0.000000975 -0.000000514 23 6 -0.000000373 -0.000001011 -0.000000510 24 6 -0.000000402 -0.000000753 -0.000000722 25 6 -0.000000246 -0.000000578 -0.000000436 26 6 0.000000178 0.000000520 0.000000183 27 6 0.000000206 0.000000481 0.000000082 28 6 0.000000066 0.000000808 0.000000134 29 6 0.000000287 0.000000968 0.000000380 30 6 0.000000277 0.000000906 0.000000441 31 6 0.000000036 0.000000795 0.000000146 32 1 0.000000274 -0.000000446 0.000000623 33 1 0.000000385 0.000000314 0.000000757 34 1 -0.000000114 -0.000000080 0.000000133 35 1 0.000000068 0.000000551 0.000000044 36 1 -0.000000121 -0.000000376 -0.000000284 37 1 -0.000000177 -0.000000762 -0.000000306 38 1 -0.000000289 -0.000001185 -0.000000457 39 1 -0.000000310 -0.000000844 -0.000000609 40 1 -0.000000230 -0.000000425 -0.000000455 41 1 0.000000005 0.000000415 0.000000080 42 1 0.000000258 0.000001126 0.000000438 43 1 0.000000292 0.000001076 0.000000523 44 1 0.000000214 0.000000228 0.000000411 45 1 0.000000073 -0.000000014 0.000000362 46 1 -0.000000127 0.000000425 -0.000000355 47 1 -0.000000154 0.000000546 -0.000000390 48 1 -0.000000070 0.000000705 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001433 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000052 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 114 DE= -4.55D-13 DEPred=-1.15D-11 R= 3.96D-02 Trust test= 3.96D-02 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00225 0.00261 0.00305 0.00395 0.00505 Eigenvalues --- 0.00817 0.00946 0.01306 0.01476 0.01641 Eigenvalues --- 0.01795 0.01920 0.02053 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02186 Eigenvalues --- 0.02197 0.02202 0.02214 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02281 0.02295 0.02424 Eigenvalues --- 0.02483 0.02495 0.03116 0.04615 0.04727 Eigenvalues --- 0.04889 0.05180 0.05516 0.05560 0.05586 Eigenvalues --- 0.05850 0.06087 0.06210 0.06661 0.07326 Eigenvalues --- 0.07447 0.08460 0.08691 0.09845 0.12568 Eigenvalues --- 0.15040 0.15458 0.15736 0.15942 0.15968 Eigenvalues --- 0.15993 0.16002 0.16004 0.16010 0.16017 Eigenvalues --- 0.16032 0.16107 0.16223 0.16982 0.18708 Eigenvalues --- 0.19213 0.19448 0.20766 0.21834 0.22043 Eigenvalues --- 0.22369 0.22694 0.23001 0.23389 0.23714 Eigenvalues --- 0.23993 0.24471 0.24665 0.24838 0.24996 Eigenvalues --- 0.25063 0.25205 0.25800 0.26236 0.26965 Eigenvalues --- 0.27184 0.28760 0.29388 0.30075 0.31168 Eigenvalues --- 0.32601 0.33572 0.34446 0.34491 0.34532 Eigenvalues --- 0.34679 0.34741 0.34820 0.34968 0.35352 Eigenvalues --- 0.35415 0.35445 0.35462 0.35500 0.35529 Eigenvalues --- 0.35719 0.35974 0.36133 0.36523 0.36813 Eigenvalues --- 0.39580 0.40731 0.41092 0.42108 0.42334 Eigenvalues --- 0.43252 0.44399 0.45338 0.45634 0.46498 Eigenvalues --- 0.46764 0.46937 0.47177 0.47466 0.47581 Eigenvalues --- 0.47938 0.48435 0.49222 0.51282 0.52260 Eigenvalues --- 0.52801 0.53940 0.54356 0.56557 0.59317 Eigenvalues --- 0.64230 0.67972 1.26259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.64692515D-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= 2.24875249D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 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-0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.399369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977463 6.695196 2 9 0 -2.003126 10.812770 2.790486 3 9 0 2.382341 9.359621 -0.049469 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112611 11.208236 5.094551 6 7 0 2.114129 10.936097 5.958472 7 7 0 2.699022 12.629235 4.575610 8 7 0 -0.487528 7.380557 6.491536 9 7 0 3.764021 4.202898 11.977355 10 6 0 3.038409 11.812935 5.606688 11 6 0 1.479344 12.215175 4.279709 12 6 0 -0.110887 10.438684 5.110348 13 6 0 -0.054230 9.196517 4.177881 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364427 7.115301 3.453921 16 6 0 -1.472843 7.893718 5.807505 17 6 0 -2.182968 7.278226 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980634 4.685575 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109508 6.367914 10.064138 22 6 0 0.820638 5.792470 10.914130 23 6 0 2.016762 5.277908 10.392551 24 6 0 2.266450 5.349242 9.015128 25 6 0 1.326676 5.924065 8.173672 26 6 0 0.066395 9.648061 2.726280 27 6 0 1.183173 9.291831 1.968386 28 6 0 1.294980 9.718864 0.653795 29 6 0 0.327568 10.500708 0.041347 30 6 0 -0.791195 10.863461 0.784798 31 6 0 -0.900685 10.436255 2.098350 32 1 0 3.989778 11.868479 6.118701 33 1 0 0.834719 12.611533 3.507643 34 1 0 0.911039 7.992841 5.326939 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733153 7.070299 8.958602 37 1 0 -1.019373 6.782835 10.485360 38 1 0 0.631901 5.746197 11.981250 39 1 0 3.191834 4.951982 8.611899 40 1 0 1.515534 5.972936 7.107175 41 1 0 1.958839 8.682246 2.414588 42 1 0 0.449153 10.815772 -0.988876 43 1 0 -1.580375 11.473011 0.358546 44 1 0 -0.939876 11.090000 4.828559 45 1 0 -0.258179 10.114521 6.141991 46 1 0 -0.481609 6.497543 3.633673 47 1 0 -2.257021 6.511267 3.636144 48 1 0 -1.367280 7.422572 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442846 3.895245 5.611642 2.846700 0.000000 6 N 5.923763 5.196454 6.217119 3.090219 1.350354 7 N 7.629520 5.347562 5.672920 4.499333 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377572 9 N 9.350106 12.702321 13.158469 9.022382 10.172399 10 C 7.206472 5.860751 6.200103 4.067720 2.082461 11 C 6.598672 4.038827 5.264159 3.809660 1.346250 12 C 4.088240 3.016997 5.831319 2.422688 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057618 16 C 1.738016 4.231368 7.163481 2.935200 4.263673 17 C 1.715054 6.341177 9.529458 4.983078 5.920578 18 C 2.543572 6.356374 8.781549 4.079588 5.339299 19 C 8.190032 11.585158 12.257490 7.987350 9.171818 20 C 3.983391 7.641375 9.480796 4.757584 6.050834 21 C 4.700281 8.732041 10.837189 6.080022 7.044081 22 C 6.074745 9.958446 11.634602 6.967565 7.955077 23 C 6.765588 10.226710 11.217389 6.773259 8.003441 24 C 6.297202 9.318025 9.912794 5.616406 7.143534 25 C 4.981807 7.997857 8.974270 4.478141 6.119581 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687409 29 C 7.840894 3.617635 2.352110 4.947475 5.162535 30 C 6.927192 2.343956 3.609552 4.798194 4.724121 31 C 5.606860 1.355062 4.068234 3.686641 3.691414 32 H 7.989829 6.935881 6.850149 4.793046 3.124562 33 H 6.787549 3.435583 5.061927 4.297466 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230077 35 H 2.843674 2.290842 6.229622 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844217 37 H 4.424574 8.741810 11.366359 6.581572 7.293172 38 H 6.771749 10.820521 12.683023 7.988670 8.802930 39 H 7.122529 9.758345 9.752017 5.804465 7.472322 40 H 4.925497 7.378264 7.964832 3.630082 5.623288 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132071 43 H 7.368066 2.555185 4.509546 5.767774 5.454542 44 H 4.155985 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842523 6.773211 2.725882 2.042648 46 H 4.210572 4.652651 5.473503 2.625123 5.183274 47 H 3.465309 4.391187 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432223 0.000000 9 N 9.180689 11.266019 7.633308 0.000000 10 C 1.321701 1.358179 5.732466 9.951109 0.000000 11 C 2.203915 1.321597 5.668712 11.343284 2.086470 12 C 2.432577 3.602783 3.376637 10.052648 3.471741 13 C 3.301276 4.418386 2.972955 10.017339 4.295527 14 C 4.609169 5.901772 2.478349 10.053093 5.730165 15 C 5.742091 6.940697 3.172762 10.364941 6.788751 16 C 4.705872 6.430175 1.304637 8.894601 5.979297 17 C 6.019018 8.034519 2.306626 7.760895 7.335304 18 C 5.233573 7.363964 1.378587 6.863107 6.539279 19 C 8.245631 10.389575 6.487468 1.163013 9.101165 20 C 5.623016 7.863535 2.462835 5.393642 6.844618 21 C 6.532178 8.787259 3.732536 4.832382 7.708859 22 C 7.258688 9.510337 4.877771 3.510083 8.326671 23 C 7.189272 9.399164 5.090238 2.592327 8.164241 24 C 6.370188 8.537841 4.251959 3.511639 7.347974 25 C 5.536032 7.732314 2.870939 4.834363 6.648175 26 C 4.037242 4.386132 4.430074 11.353617 4.670793 27 C 4.414870 4.498186 5.186820 11.521175 4.799490 28 C 5.503841 5.081558 6.536378 12.835305 5.652949 29 C 6.196268 5.542018 7.211426 13.926231 6.328003 30 C 5.934062 5.447002 6.692510 13.798058 6.230409 31 C 4.923361 4.889158 5.367315 12.578114 5.451619 32 H 2.100731 2.150797 6.350332 9.650696 1.081825 33 H 3.232730 2.148603 6.165636 12.289100 3.146427 34 H 3.241761 5.025687 1.920200 8.168917 4.381448 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887765 8.923055 3.350449 7.716743 8.187726 37 H 6.896458 9.106701 4.073176 5.635865 8.097466 38 H 8.087392 10.319530 5.836199 3.491699 9.123138 39 H 6.634135 8.687617 4.891995 3.494971 7.491829 40 H 5.129406 7.219126 2.524414 5.648661 6.219020 41 H 4.202746 4.560330 4.929565 10.713065 4.599586 42 H 7.145087 6.270093 8.284602 14.927880 7.155421 43 H 6.730290 6.118310 7.453594 14.711010 6.999407 44 H 3.259959 3.959142 4.090242 10.984721 4.117629 45 H 2.517243 4.185974 2.765744 9.229130 3.746820 46 H 5.642987 6.971463 2.991175 9.638868 6.673583 47 H 6.639223 7.929344 3.469876 10.543117 7.748052 48 H 6.090160 6.953731 4.180073 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212306 4.789181 4.818857 3.915598 4.673363 18 C 6.673989 4.387657 4.272268 3.671221 4.347380 19 C 10.380654 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369206 5.285662 4.934194 5.478728 21 C 8.377024 6.411802 6.530856 6.146936 6.769666 22 C 9.257460 7.492591 7.598025 7.345311 7.885373 23 C 9.261821 7.685192 7.633259 7.544547 7.934296 24 C 8.377636 6.841160 6.601973 6.599745 6.872355 25 C 7.400292 5.642015 5.346232 5.237603 5.562116 26 C 3.316571 2.517995 1.524988 2.537874 2.998597 27 C 3.738431 3.586334 2.534190 3.623005 3.665292 28 C 4.405997 4.728158 3.809514 4.770664 4.657434 29 C 4.714838 5.088307 4.354032 5.125969 5.096027 30 C 4.381424 4.399277 3.851600 4.424444 4.636972 31 C 3.686112 3.113827 2.564739 3.127634 3.616817 32 H 3.131193 4.458312 5.221127 6.633467 7.639455 33 H 1.081077 2.860788 3.591905 4.875294 5.920110 34 H 4.387228 2.659586 1.923776 2.478442 3.075064 35 H 4.914168 2.738531 2.169111 1.093521 2.154688 36 H 8.130617 5.747291 5.878157 4.951790 5.672473 37 H 8.617658 6.563637 6.822145 6.313200 7.047747 38 H 10.093542 8.353470 8.559677 8.276407 8.864261 39 H 8.628700 7.298816 6.943596 7.075687 7.214167 40 H 6.852841 5.155141 4.629947 4.613454 4.790141 41 H 4.023702 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136479 5.437900 6.176760 6.059786 43 H 5.028738 5.080241 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815839 4.227069 45 H 3.301489 1.091359 2.177626 2.730559 4.176700 46 H 6.078981 4.224997 2.786265 2.169696 1.092385 47 H 6.849027 4.712088 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766872 27 C 4.873190 7.238631 6.555017 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737739 9.099771 31 C 4.533178 6.860409 6.616167 11.497045 7.771500 32 H 6.762825 7.931675 7.047689 8.894261 7.142152 33 H 5.733410 7.629102 7.224373 11.296855 8.087427 34 H 2.433858 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332768 9.804144 5.702931 36 H 3.492250 1.080547 2.215558 6.607471 2.940251 37 H 4.829288 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783563 8.671074 13.632540 9.877078 44 H 3.385058 5.144559 5.013264 9.890834 6.134797 45 H 2.553283 3.924043 3.538625 8.137539 4.485987 46 H 2.767200 4.798654 4.189574 8.574603 5.085541 47 H 2.690895 4.482731 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081594 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061730 28 C 10.087418 10.996183 10.727835 9.484158 8.423186 29 C 10.850224 11.858669 11.716589 10.527375 9.385020 30 C 10.333479 11.441866 11.462632 10.367938 9.136655 31 C 8.979484 10.111660 10.193813 9.151518 7.888634 32 H 7.913712 8.364058 8.099026 7.338911 6.830160 33 H 9.102855 10.067565 10.128240 9.226220 8.169216 34 H 5.111062 6.005539 5.852684 4.735874 3.543512 35 H 6.804319 8.074472 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674144 7.400722 6.416717 42 H 11.927475 12.924902 12.753910 11.544073 10.423585 43 H 11.064537 12.225128 12.328826 11.279851 10.015885 44 H 7.099218 8.258172 8.572055 7.795139 6.558500 45 H 5.426085 6.528191 6.829015 6.110365 4.919290 46 H 6.442525 7.429537 7.308337 6.150649 4.920402 47 H 6.778751 7.934591 8.089218 7.123593 5.811786 48 H 7.832752 8.935564 8.935738 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641960 5.633938 6.461268 7.226120 7.233138 33 H 3.159591 3.675752 4.089477 4.089987 3.621220 34 H 3.196342 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342167 9.147958 10.518373 11.167554 10.526371 38 H 10.059762 10.636394 12.022188 12.855322 12.392422 39 H 8.152425 8.185675 9.468507 10.604091 10.586482 40 H 5.899051 6.126393 7.465035 8.475726 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987092 4.052830 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654138 4.734221 5.439201 5.222372 47 H 4.008190 4.727355 5.639131 5.959724 5.405590 48 H 2.666692 3.192153 3.927897 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490848 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012594 4.964673 0.000000 35 H 2.833295 7.123864 4.786839 3.481435 0.000000 36 H 7.858159 8.734150 8.552657 5.226872 5.206688 37 H 9.148962 8.367980 9.279005 5.639142 6.817553 38 H 11.046139 9.117410 10.907612 7.028882 8.943159 39 H 9.447342 7.395315 9.501481 5.023923 8.084841 40 H 7.130755 6.469652 7.582290 2.759470 5.630030 41 H 3.369485 5.291243 4.230568 3.170955 4.522796 42 H 3.390732 8.010110 4.857170 6.933383 6.064861 43 H 2.136295 8.022617 4.128646 6.557717 4.576864 44 H 2.807661 5.154801 2.684971 3.642343 2.563054 45 H 4.106989 4.595874 3.790684 2.555955 3.020460 46 H 4.248093 7.417251 6.255356 2.653777 3.062839 47 H 4.428317 8.595656 6.840220 3.884643 2.513980 48 H 3.064999 7.890086 5.743628 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809931 10.094661 7.337698 5.436659 42 H 11.095403 12.250684 13.926886 11.579343 9.494013 43 H 9.730043 11.174294 13.144498 11.550568 9.240102 44 H 6.035818 7.110372 9.065743 8.310231 6.116002 45 H 4.829708 5.526699 7.346526 6.682427 4.607642 46 H 5.809679 6.878677 8.454967 6.376963 4.040917 47 H 5.372875 6.965435 8.864085 7.541852 5.154613 48 H 6.703387 8.112804 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494979 6.393855 6.057147 4.767434 4.407279 47 H 4.896818 6.873350 5.984931 4.911367 4.822663 48 H 3.556674 5.131638 4.543203 4.416431 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496250509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000026 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 808. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2394 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 808. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2210 1156. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000011 0.000000072 -0.000000146 2 9 0.000000224 0.000000691 0.000000393 3 9 0.000000124 0.000000793 0.000000162 4 8 0.000000013 0.000000132 0.000000036 5 7 0.000000257 -0.000000077 0.000000567 6 7 0.000000150 -0.000000190 0.000000396 7 7 0.000000552 -0.000000126 0.000000806 8 7 -0.000000069 -0.000000121 -0.000000225 9 7 -0.000000424 -0.000001476 -0.000000739 10 6 0.000000271 -0.000000163 0.000000596 11 6 0.000000298 0.000000106 0.000000627 12 6 0.000000123 0.000000141 0.000000347 13 6 0.000000005 0.000000215 0.000000056 14 6 -0.000000009 0.000000377 -0.000000063 15 6 -0.000000104 0.000000505 -0.000000272 16 6 -0.000000111 0.000000115 -0.000000092 17 6 -0.000000156 -0.000000245 -0.000000192 18 6 -0.000000143 -0.000000275 -0.000000370 19 6 -0.000000430 -0.000001233 -0.000000702 20 6 -0.000000192 -0.000000570 -0.000000380 21 6 -0.000000219 -0.000000811 -0.000000322 22 6 -0.000000295 -0.000001020 -0.000000484 23 6 -0.000000285 -0.000001051 -0.000000585 24 6 -0.000000266 -0.000000824 -0.000000472 25 6 -0.000000259 -0.000000538 -0.000000478 26 6 0.000000100 0.000000509 0.000000186 27 6 0.000000046 0.000000572 0.000000171 28 6 0.000000154 0.000000771 0.000000228 29 6 0.000000206 0.000000957 0.000000359 30 6 0.000000228 0.000000941 0.000000414 31 6 0.000000254 0.000000671 0.000000369 32 1 0.000000273 -0.000000449 0.000000618 33 1 0.000000348 0.000000314 0.000000698 34 1 -0.000000042 -0.000000024 -0.000000114 35 1 0.000000053 0.000000444 0.000000075 36 1 -0.000000178 -0.000000334 -0.000000294 37 1 -0.000000190 -0.000000797 -0.000000322 38 1 -0.000000298 -0.000001195 -0.000000505 39 1 -0.000000346 -0.000000804 -0.000000627 40 1 -0.000000232 -0.000000397 -0.000000442 41 1 0.000000044 0.000000391 0.000000034 42 1 0.000000246 0.000001147 0.000000400 43 1 0.000000300 0.000001085 0.000000503 44 1 0.000000237 0.000000229 0.000000481 45 1 0.000000172 -0.000000097 0.000000248 46 1 -0.000000176 0.000000391 -0.000000371 47 1 -0.000000165 0.000000558 -0.000000377 48 1 -0.000000078 0.000000694 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001476 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000026 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 115 DE= -3.55D-11 DEPred=-1.40D-11 R= 2.53D+00 Trust test= 2.53D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00221 0.00250 0.00315 0.00394 0.00539 Eigenvalues --- 0.00811 0.00945 0.01314 0.01480 0.01641 Eigenvalues --- 0.01795 0.01920 0.02053 0.02067 0.02081 Eigenvalues --- 0.02129 0.02142 0.02153 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02266 0.02282 0.02293 0.02426 Eigenvalues --- 0.02483 0.02497 0.03112 0.04619 0.04726 Eigenvalues --- 0.04898 0.05177 0.05516 0.05557 0.05587 Eigenvalues --- 0.05911 0.06068 0.06203 0.06660 0.07297 Eigenvalues --- 0.07436 0.08459 0.08676 0.09855 0.12590 Eigenvalues --- 0.15086 0.15482 0.15688 0.15942 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16033 0.16107 0.16226 0.16984 0.18663 Eigenvalues --- 0.19231 0.19443 0.20791 0.21873 0.22038 Eigenvalues --- 0.22317 0.22668 0.23001 0.23390 0.23715 Eigenvalues --- 0.23996 0.24463 0.24668 0.24839 0.24997 Eigenvalues --- 0.25057 0.25206 0.25803 0.26237 0.26990 Eigenvalues --- 0.27184 0.28764 0.29387 0.30108 0.31224 Eigenvalues --- 0.32585 0.33551 0.34447 0.34493 0.34534 Eigenvalues --- 0.34682 0.34746 0.34826 0.34990 0.35353 Eigenvalues --- 0.35415 0.35443 0.35461 0.35500 0.35530 Eigenvalues --- 0.35720 0.35974 0.36148 0.36519 0.36745 Eigenvalues --- 0.39584 0.40709 0.41092 0.42071 0.42338 Eigenvalues --- 0.43255 0.44342 0.45347 0.45693 0.46506 Eigenvalues --- 0.46763 0.46935 0.47151 0.47460 0.47591 Eigenvalues --- 0.47938 0.48435 0.49262 0.51254 0.52316 Eigenvalues --- 0.52717 0.53883 0.54365 0.56517 0.59340 Eigenvalues --- 0.64368 0.67936 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.43378689D-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= 2.21482718D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26631 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00002 -0.00002 -1.56634 D15 2.57045 -0.00000 0.00000 -0.00002 -0.00002 2.57042 D16 0.53115 -0.00000 0.00000 -0.00002 -0.00002 0.53112 D17 1.54007 -0.00000 0.00000 -0.00002 -0.00002 1.54004 D18 -0.60636 -0.00000 0.00000 -0.00002 -0.00002 -0.60638 D19 -2.64566 -0.00000 0.00000 -0.00003 -0.00003 -2.64568 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 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0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.929080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695199 2 9 0 -2.003129 10.812773 2.790484 3 9 0 2.382334 9.359612 -0.049471 4 8 0 1.084526 8.430858 4.470819 5 7 0 1.112613 11.208236 5.094551 6 7 0 2.114115 10.936107 5.958493 7 7 0 2.699044 12.629212 4.575606 8 7 0 -0.487528 7.380562 6.491538 9 7 0 3.764025 4.202898 11.977352 10 6 0 3.038408 11.812932 5.606706 11 6 0 1.479367 12.215156 4.279694 12 6 0 -0.110890 10.438692 5.110345 13 6 0 -0.054233 9.196522 4.177880 14 6 0 -1.351268 8.341297 4.376554 15 6 0 -1.364431 7.115304 3.453924 16 6 0 -1.472844 7.893723 5.807508 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980637 4.685576 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109517 6.367891 10.064135 22 6 0 0.820630 5.792447 10.914126 23 6 0 2.016765 5.277909 10.392550 24 6 0 2.266463 5.349266 9.015130 25 6 0 1.326688 5.924090 8.173675 26 6 0 0.066391 9.648062 2.726278 27 6 0 1.183168 9.291829 1.968384 28 6 0 1.294975 9.718858 0.653792 29 6 0 0.327563 10.500703 0.041343 30 6 0 -0.791199 10.863458 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989769 11.868479 6.118733 33 1 0 0.834757 12.611503 3.507609 34 1 0 0.911036 7.992847 5.326940 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733152 7.070303 8.958604 37 1 0 -1.019392 6.782792 10.485357 38 1 0 0.631884 5.746155 11.981244 39 1 0 3.191855 4.952025 8.611901 40 1 0 1.515554 5.972979 7.107180 41 1 0 1.958833 8.682244 2.414586 42 1 0 0.449147 10.815763 -0.988880 43 1 0 -1.580378 11.473009 0.358542 44 1 0 -0.939875 11.090011 4.828553 45 1 0 -0.258185 10.114530 6.141988 46 1 0 -0.481613 6.497546 3.633677 47 1 0 -2.257025 6.511272 3.636149 48 1 0 -1.367284 7.422574 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895249 5.611646 2.846693 0.000000 6 N 5.923752 5.196460 6.217147 3.090227 1.350354 7 N 7.629522 5.347573 5.672912 4.499314 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702324 13.158466 9.022383 10.172398 10 C 7.206464 5.860761 6.200125 4.067716 2.082461 11 C 6.598679 4.038836 5.264138 3.809638 1.346250 12 C 4.088242 3.016995 5.831319 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716195 3.810428 5.599013 2.960093 5.057618 16 C 1.738015 4.231370 7.163479 2.935199 4.263671 17 C 1.715054 6.341180 9.529456 4.983077 5.920579 18 C 2.543572 6.356377 8.781547 4.079587 5.339299 19 C 8.190033 11.585162 12.257487 7.987350 9.171816 20 C 3.983392 7.641379 9.480794 4.757584 6.050833 21 C 4.700281 8.732053 10.837193 6.080030 7.044097 22 C 6.074745 9.958456 11.634606 6.967572 7.955091 23 C 6.765589 10.226713 11.217386 6.773260 8.003440 24 C 6.297204 9.318022 9.912784 5.616400 7.143517 25 C 4.981809 7.997853 8.974260 4.478133 6.119562 26 C 5.266008 2.375623 3.626511 2.358306 3.022820 27 C 6.424584 3.625135 2.348262 2.648241 3.667494 28 C 7.594473 4.079165 1.343870 4.033972 4.687413 29 C 7.840894 3.617635 2.352110 4.947475 5.162540 30 C 6.927193 2.343956 3.609552 4.798194 4.724127 31 C 5.606862 1.355061 4.068234 3.686640 3.691419 32 H 7.989817 6.935891 6.850183 4.793046 3.124563 33 H 6.787564 3.435592 5.061878 4.297435 2.136527 34 H 4.110212 4.783090 5.739213 0.977187 3.230072 35 H 2.843673 2.290844 6.229623 3.356775 4.117445 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741828 11.366369 6.581585 7.293202 38 H 6.771749 10.820536 12.683031 7.988680 8.802953 39 H 7.122531 9.758336 9.752001 5.804453 7.472293 40 H 4.925499 7.378252 7.964814 3.630063 5.623252 41 H 6.562142 4.514155 2.590321 2.248488 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132077 43 H 7.368068 2.555185 4.509547 5.767774 5.454548 44 H 4.155993 2.315404 6.150323 3.361140 2.073027 45 H 3.492621 3.842519 6.773212 2.725881 2.042646 46 H 4.210569 4.652652 5.473500 2.625128 5.183273 47 H 3.465306 4.391187 6.574230 3.943026 5.961785 48 H 4.611166 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432212 0.000000 9 N 9.180684 11.266001 7.633308 0.000000 10 C 1.321701 1.358178 5.732456 9.951093 0.000000 11 C 2.203915 1.321597 5.668706 11.343274 2.086470 12 C 2.432576 3.602784 3.376641 10.052655 3.471741 13 C 3.301284 4.418380 2.972956 10.017341 4.295529 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742097 6.940690 3.172762 10.364940 6.788753 16 C 4.705866 6.430170 1.304637 8.894602 5.979290 17 C 6.019006 8.034518 2.306626 7.760896 7.335293 18 C 5.233564 7.363957 1.378587 6.863107 6.539268 19 C 8.245625 10.389558 6.487468 1.163013 9.101149 20 C 5.623008 7.863525 2.462836 5.393642 6.844605 21 C 6.532185 8.787270 3.732539 4.832382 7.708863 22 C 7.258694 9.510343 4.877773 3.510083 8.326673 23 C 7.189266 9.399149 5.090238 2.592327 8.164225 24 C 6.370167 8.537805 4.251958 3.511639 7.347940 25 C 5.536009 7.732278 2.870936 4.834363 6.648141 26 C 4.037258 4.386130 4.430074 11.353619 4.670804 27 C 4.414893 4.498179 5.186818 11.521175 4.799507 28 C 5.503866 5.081555 6.536377 12.835304 5.652969 29 C 6.196290 5.542023 7.211426 13.926231 6.328025 30 C 5.934078 5.447012 6.692510 13.798060 6.230427 31 C 4.923374 4.889165 5.367316 12.578116 5.451632 32 H 2.100731 2.150797 6.350320 9.650674 1.081825 33 H 3.232730 2.148604 6.165631 12.289092 3.146427 34 H 3.241765 5.025670 1.920198 8.168919 4.381441 35 H 5.086012 6.137248 3.322344 10.949205 6.145972 36 H 6.887751 8.923055 3.350449 7.716745 8.187714 37 H 6.896477 9.106731 4.073181 5.635865 8.097486 38 H 8.087407 10.319550 5.836202 3.491699 9.123151 39 H 6.634104 8.687562 4.891992 3.494972 7.491781 40 H 5.129367 7.219069 2.524410 5.648661 6.218968 41 H 4.202771 4.560316 4.929563 10.713064 4.599600 42 H 7.145110 6.270099 8.284602 14.927879 7.155444 43 H 6.730304 6.118324 7.453595 14.711012 6.999426 44 H 3.259955 3.959148 4.090250 10.984731 4.117629 45 H 2.517234 4.185974 2.765748 9.229140 3.746814 46 H 5.642996 6.971452 2.991174 9.638866 6.673584 47 H 6.639226 7.929338 3.469875 10.543116 7.748052 48 H 6.090170 6.953725 4.180072 11.327870 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387395 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897251 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212311 4.789185 4.818858 3.915598 4.673361 18 C 6.673988 4.387662 4.272270 3.671221 4.347378 19 C 10.380645 8.974898 8.933166 8.921608 9.263518 20 C 7.389527 5.369213 5.285664 4.934194 5.478726 21 C 8.377041 6.411822 6.530866 6.146939 6.769662 22 C 9.257474 7.492609 7.598034 7.345313 7.885370 23 C 9.261814 7.685199 7.633261 7.544548 7.934295 24 C 8.377608 6.841155 6.601969 6.599743 6.872357 25 C 7.400265 5.642008 5.346226 5.237601 5.562118 26 C 3.316560 2.517995 1.524987 2.537873 2.998596 27 C 3.738412 3.586335 2.534190 3.623004 3.665290 28 C 4.405980 4.728158 3.809514 4.770663 4.657432 29 C 4.714830 5.088307 4.354032 5.125969 5.096025 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221132 6.633466 7.639459 33 H 1.081077 2.860790 3.591888 4.875287 5.920093 34 H 4.387211 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738531 2.169111 1.093521 2.154688 36 H 8.130624 5.747295 5.878158 4.951790 5.672471 37 H 8.617693 6.563668 6.822162 6.313205 7.047742 38 H 10.093567 8.353495 8.559689 8.276411 8.864256 39 H 8.628656 7.298803 6.943586 7.075684 7.214170 40 H 6.852793 5.155120 4.629931 4.613450 4.790146 41 H 4.023678 3.825700 2.725092 3.862943 3.818325 42 H 5.547749 6.136479 5.437899 6.176760 6.059784 43 H 5.028742 5.080240 4.700942 5.099463 5.349543 44 H 2.723955 1.091256 2.189300 2.815844 4.227073 45 H 3.301493 1.091359 2.177626 2.730557 4.176700 46 H 6.078967 4.224999 2.786267 2.169697 1.092385 47 H 6.849020 4.712089 3.515158 2.172001 1.093063 48 H 5.880950 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297916 6.766873 27 C 4.873189 7.238630 6.555015 10.530687 7.372203 28 C 6.128028 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917001 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771502 32 H 6.762816 7.931658 7.047673 8.894239 7.142133 33 H 5.733411 7.629115 7.224376 11.296849 8.087428 34 H 2.433856 4.184537 3.169449 7.105950 3.781331 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742229 2.729809 4.583454 2.163039 38 H 6.867092 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782714 4.034318 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385065 5.144569 5.013274 9.890843 6.134808 45 H 2.553283 3.924047 3.538632 8.137548 4.485996 46 H 2.767199 4.798650 4.189571 8.574601 5.085538 47 H 2.690895 4.482728 4.394984 9.433023 5.580774 48 H 3.436289 5.707283 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081602 9.037362 7.929036 6.717920 27 C 8.704116 9.612669 9.368725 8.147021 7.061721 28 C 10.087425 10.996188 10.727833 9.484149 8.423177 29 C 10.850232 11.858676 11.716589 10.527368 9.385012 30 C 10.333488 11.441875 11.462634 10.367932 9.136649 31 C 8.979494 10.111669 10.193815 9.151513 7.888628 32 H 7.913710 8.364054 8.099004 7.338871 6.830121 33 H 9.102877 10.067582 10.128235 9.226194 8.169190 34 H 5.111070 6.005546 5.852686 4.735868 3.543505 35 H 6.804323 8.074476 8.403945 7.546633 6.171402 36 H 2.932412 4.252805 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255295 9.049232 8.674143 7.400713 6.416706 42 H 11.927482 12.924909 12.753909 11.544065 10.423578 43 H 11.064547 12.225137 12.328828 11.279846 10.015879 44 H 7.099241 8.258193 8.572065 7.795138 6.558497 45 H 5.426108 6.528212 6.829024 6.110362 4.919285 46 H 6.442519 7.429531 7.308335 6.150650 4.920405 47 H 6.778743 7.934584 8.089216 7.123597 5.811792 48 H 7.832749 8.935561 8.935736 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641976 5.633962 6.461297 7.226150 7.233161 33 H 3.159564 3.675709 4.089433 4.089954 3.621203 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764715 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342182 9.147970 10.518386 11.167568 10.526387 38 H 10.059774 10.636404 12.022198 12.855333 12.392435 39 H 8.152413 8.185660 9.468492 10.604077 10.586470 40 H 5.899035 6.126375 7.465018 8.475710 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929832 4.987090 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654137 4.734220 5.439200 5.222372 47 H 4.008189 4.727353 5.639128 5.959722 5.405589 48 H 2.666691 3.192150 3.927895 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490865 0.000000 33 H 3.119212 4.162229 0.000000 34 H 4.435809 5.012590 4.964651 0.000000 35 H 2.833297 7.123865 4.786844 3.481434 0.000000 36 H 7.858160 8.734130 8.552674 5.226871 5.206687 37 H 9.148979 8.367993 9.279047 5.639154 6.817559 38 H 11.046152 9.117416 10.907642 7.028892 8.943164 39 H 9.447332 7.395261 9.501437 5.023913 8.084838 40 H 7.130742 6.469598 7.582243 2.759450 5.630026 41 H 3.369485 5.291266 4.230523 3.170954 4.522796 42 H 3.390732 8.010143 4.857138 6.933382 6.064862 43 H 2.136296 8.022639 4.128640 6.557717 4.576866 44 H 2.807659 5.154800 2.684986 3.642346 2.563059 45 H 4.106987 4.595866 3.790692 2.555957 3.020456 46 H 4.248094 7.417256 6.255333 2.653778 3.062839 47 H 4.428316 8.595658 6.840209 3.884643 2.513979 48 H 3.064999 7.890095 5.743608 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305411 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809942 10.094670 7.337682 5.436640 42 H 11.095403 12.250698 13.926897 11.579330 9.493997 43 H 9.730045 11.174311 13.144511 11.550557 9.240089 44 H 6.035828 7.110407 9.065772 8.310221 6.115986 45 H 4.829712 5.526732 7.346553 6.682417 4.607623 46 H 5.809675 6.878669 8.454959 6.376967 4.040924 47 H 5.372871 6.965423 8.864075 7.541860 5.154626 48 H 6.703385 8.112800 9.924998 8.087716 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987247 4.531879 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767438 4.407280 47 H 4.896815 6.873348 5.984930 4.911371 4.822661 48 H 3.556671 5.131635 4.543202 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498129533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000019 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 4.93D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2210 1156. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000000057 -0.000000044 2 9 0.000000232 0.000000677 0.000000378 3 9 0.000000096 0.000000817 0.000000161 4 8 -0.000000008 0.000000095 -0.000000162 5 7 0.000000248 0.000000058 0.000000467 6 7 0.000000245 -0.000000280 0.000000547 7 7 0.000000160 0.000000040 0.000000690 8 7 -0.000000140 -0.000000076 -0.000000239 9 7 -0.000000462 -0.000001451 -0.000000773 10 6 0.000000299 -0.000000425 0.000000557 11 6 0.000000358 0.000000115 0.000000680 12 6 0.000000289 0.000000091 0.000000297 13 6 0.000000154 0.000000317 0.000000185 14 6 0.000000040 0.000000227 -0.000000028 15 6 -0.000000156 0.000000533 -0.000000237 16 6 -0.000000091 0.000000062 -0.000000143 17 6 -0.000000110 -0.000000196 -0.000000338 18 6 -0.000000141 -0.000000377 -0.000000102 19 6 -0.000000308 -0.000001314 -0.000000612 20 6 -0.000000211 -0.000000520 -0.000000431 21 6 -0.000000225 -0.000000775 -0.000000459 22 6 -0.000000271 -0.000001001 -0.000000508 23 6 -0.000000362 -0.000001013 -0.000000545 24 6 -0.000000388 -0.000000771 -0.000000636 25 6 -0.000000243 -0.000000585 -0.000000418 26 6 0.000000168 0.000000516 0.000000172 27 6 0.000000139 0.000000505 0.000000140 28 6 0.000000121 0.000000772 0.000000179 29 6 0.000000259 0.000000981 0.000000342 30 6 0.000000225 0.000000927 0.000000462 31 6 0.000000090 0.000000751 0.000000238 32 1 0.000000325 -0.000000432 0.000000642 33 1 0.000000417 0.000000303 0.000000779 34 1 -0.000000080 -0.000000057 0.000000043 35 1 0.000000072 0.000000512 0.000000051 36 1 -0.000000157 -0.000000375 -0.000000253 37 1 -0.000000196 -0.000000763 -0.000000305 38 1 -0.000000291 -0.000001187 -0.000000480 39 1 -0.000000332 -0.000000828 -0.000000606 40 1 -0.000000232 -0.000000418 -0.000000444 41 1 0.000000008 0.000000417 0.000000059 42 1 0.000000258 0.000001135 0.000000415 43 1 0.000000295 0.000001079 0.000000514 44 1 0.000000229 0.000000219 0.000000432 45 1 0.000000098 -0.000000024 0.000000311 46 1 -0.000000145 0.000000418 -0.000000362 47 1 -0.000000157 0.000000546 -0.000000389 48 1 -0.000000072 0.000000696 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001451 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000034 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 116 DE= 2.68D-11 DEPred=-7.93D-12 R=-3.38D+00 Trust test=-3.38D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00224 0.00265 0.00307 0.00395 0.00508 Eigenvalues --- 0.00816 0.00946 0.01309 0.01476 0.01640 Eigenvalues --- 0.01795 0.01920 0.02053 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02281 0.02295 0.02424 Eigenvalues --- 0.02484 0.02495 0.03116 0.04613 0.04730 Eigenvalues --- 0.04893 0.05174 0.05516 0.05563 0.05586 Eigenvalues --- 0.05869 0.06093 0.06225 0.06654 0.07330 Eigenvalues --- 0.07444 0.08459 0.08696 0.09848 0.12569 Eigenvalues --- 0.15049 0.15464 0.15732 0.15943 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16009 0.16017 Eigenvalues --- 0.16032 0.16107 0.16224 0.16982 0.18712 Eigenvalues --- 0.19210 0.19452 0.20764 0.21828 0.22043 Eigenvalues --- 0.22369 0.22693 0.23002 0.23392 0.23711 Eigenvalues --- 0.23994 0.24453 0.24662 0.24839 0.24996 Eigenvalues --- 0.25064 0.25208 0.25801 0.26250 0.26963 Eigenvalues --- 0.27183 0.28774 0.29388 0.30101 0.31209 Eigenvalues --- 0.32599 0.33573 0.34446 0.34494 0.34534 Eigenvalues --- 0.34687 0.34747 0.34827 0.34985 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35499 0.35529 Eigenvalues --- 0.35719 0.35974 0.36144 0.36534 0.36830 Eigenvalues --- 0.39582 0.40731 0.41084 0.42088 0.42333 Eigenvalues --- 0.43239 0.44367 0.45340 0.45645 0.46492 Eigenvalues --- 0.46765 0.46936 0.47184 0.47470 0.47587 Eigenvalues --- 0.47937 0.48431 0.49195 0.51275 0.52253 Eigenvalues --- 0.52759 0.53925 0.54331 0.56560 0.59316 Eigenvalues --- 0.64293 0.67931 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.60632865D-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= 2.23510646D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.534655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977464 6.695196 2 9 0 -2.003127 10.812770 2.790486 3 9 0 2.382340 9.359620 -0.049469 4 8 0 1.084528 8.430851 4.470817 5 7 0 1.112612 11.208235 5.094552 6 7 0 2.114128 10.936097 5.958474 7 7 0 2.699025 12.629232 4.575610 8 7 0 -0.487528 7.380558 6.491536 9 7 0 3.764021 4.202899 11.977355 10 6 0 3.038409 11.812935 5.606690 11 6 0 1.479347 12.215173 4.279707 12 6 0 -0.110888 10.438685 5.110348 13 6 0 -0.054230 9.196518 4.177880 14 6 0 -1.351266 8.341293 4.376552 15 6 0 -1.364428 7.115301 3.453921 16 6 0 -1.472843 7.893718 5.807506 17 6 0 -2.182968 7.278226 8.052157 18 6 0 -0.862869 7.032149 7.771471 19 6 0 2.980634 4.685576 11.266069 20 6 0 0.124825 6.437175 8.682566 21 6 0 -0.109510 6.367911 10.064137 22 6 0 0.820637 5.792467 10.914129 23 6 0 2.016762 5.277909 10.392551 24 6 0 2.266452 5.349245 9.015129 25 6 0 1.326678 5.924068 8.173673 26 6 0 0.066394 9.648061 2.726279 27 6 0 1.183172 9.291831 1.968386 28 6 0 1.294980 9.718863 0.653794 29 6 0 0.327567 10.500708 0.041346 30 6 0 -0.791196 10.863460 0.784798 31 6 0 -0.900686 10.436256 2.098350 32 1 0 3.989777 11.868479 6.118705 33 1 0 0.834723 12.611530 3.507639 34 1 0 0.911038 7.992841 5.326939 35 1 0 -2.211544 8.973725 4.140460 36 1 0 -2.733153 7.070299 8.958603 37 1 0 -1.019376 6.782829 10.485360 38 1 0 0.631898 5.746192 11.981250 39 1 0 3.191837 4.951988 8.611899 40 1 0 1.515537 5.972941 7.107176 41 1 0 1.958838 8.682246 2.414587 42 1 0 0.449153 10.815771 -0.988877 43 1 0 -1.580375 11.473011 0.358546 44 1 0 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6.341177 9.529458 4.983078 5.920578 18 C 2.543572 6.356374 8.781549 4.079588 5.339299 19 C 8.190032 11.585158 12.257489 7.987350 9.171817 20 C 3.983391 7.641375 9.480796 4.757584 6.050833 21 C 4.700281 8.732043 10.837189 6.080023 7.044083 22 C 6.074745 9.958447 11.634603 6.967566 7.955079 23 C 6.765588 10.226710 11.217388 6.773260 8.003441 24 C 6.297203 9.318025 9.912793 5.616405 7.143531 25 C 4.981808 7.997856 8.974269 4.478140 6.119578 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687410 29 C 7.840895 3.617635 2.352110 4.947475 5.162536 30 C 6.927192 2.343956 3.609552 4.798194 4.724122 31 C 5.606861 1.355062 4.068234 3.686641 3.691415 32 H 7.989828 6.935882 6.850153 4.793046 3.124562 33 H 6.787551 3.435584 5.061922 4.297463 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230076 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844217 37 H 4.424573 8.741812 11.366360 6.581574 7.293175 38 H 6.771749 10.820523 12.683024 7.988671 8.802932 39 H 7.122529 9.758343 9.752015 5.804464 7.472318 40 H 4.925497 7.378262 7.964830 3.630080 5.623283 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596166 5.991644 6.132072 43 H 7.368066 2.555185 4.509546 5.767774 5.454543 44 H 4.155986 2.315406 6.150325 3.361141 2.073025 45 H 3.492621 3.842522 6.773212 2.725881 2.042647 46 H 4.210572 4.652651 5.473502 2.625124 5.183273 47 H 3.465309 4.391187 6.574232 3.943024 5.961786 48 H 4.611168 3.470750 4.882390 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437863 6.432221 0.000000 9 N 9.180688 11.266017 7.633308 0.000000 10 C 1.321701 1.358179 5.732465 9.951107 0.000000 11 C 2.203915 1.321597 5.668711 11.343282 2.086470 12 C 2.432577 3.602783 3.376638 10.052648 3.471741 13 C 3.301277 4.418386 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730165 15 C 5.742092 6.940696 3.172762 10.364941 6.788752 16 C 4.705871 6.430174 1.304637 8.894601 5.979296 17 C 6.019016 8.034519 2.306626 7.760895 7.335303 18 C 5.233572 7.363963 1.378587 6.863107 6.539278 19 C 8.245630 10.389573 6.487468 1.163013 9.101162 20 C 5.623015 7.863533 2.462835 5.393642 6.844616 21 C 6.532178 8.787260 3.732537 4.832382 7.708859 22 C 7.258689 9.510337 4.877772 3.510083 8.326671 23 C 7.189271 9.399162 5.090238 2.592327 8.164239 24 C 6.370185 8.537837 4.251959 3.511639 7.347969 25 C 5.536029 7.732310 2.870938 4.834363 6.648171 26 C 4.037244 4.386132 4.430074 11.353618 4.670794 27 C 4.414873 4.498186 5.186819 11.521175 4.799492 28 C 5.503844 5.081558 6.536378 12.835305 5.652951 29 C 6.196271 5.542019 7.211426 13.926231 6.328006 30 C 5.934064 5.447004 6.692510 13.798058 6.230411 31 C 4.923363 4.889160 5.367316 12.578115 5.451620 32 H 2.100731 2.150797 6.350331 9.650693 1.081825 33 H 3.232730 2.148603 6.165635 12.289099 3.146427 34 H 3.241761 5.025685 1.920200 8.168917 4.381447 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887764 8.923055 3.350449 7.716743 8.187725 37 H 6.896461 9.106705 4.073177 5.635865 8.097469 38 H 8.087394 10.319532 5.836199 3.491699 9.123139 39 H 6.634130 8.687610 4.891995 3.494971 7.491823 40 H 5.129400 7.219119 2.524414 5.648661 6.219013 41 H 4.202749 4.560329 4.929565 10.713065 4.599588 42 H 7.145090 6.270094 8.284602 14.927880 7.155423 43 H 6.730292 6.118312 7.453594 14.711011 6.999410 44 H 3.259959 3.959142 4.090243 10.984722 4.117629 45 H 2.517242 4.185974 2.765744 9.229131 3.746819 46 H 5.642988 6.971462 2.991175 9.638869 6.673583 47 H 6.639223 7.929343 3.469876 10.543117 7.748052 48 H 6.090161 6.953730 4.180073 11.327871 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387404 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897259 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969480 2.522980 1.504239 2.481340 17 C 7.212307 4.789181 4.818857 3.915598 4.673363 18 C 6.673988 4.387657 4.272268 3.671221 4.347380 19 C 10.380653 8.974891 8.933164 8.921607 9.263519 20 C 7.389530 5.369207 5.285662 4.934194 5.478728 21 C 8.377026 6.411804 6.530857 6.146936 6.769666 22 C 9.257462 7.492593 7.598026 7.345311 7.885373 23 C 9.261820 7.685192 7.633259 7.544547 7.934296 24 C 8.377632 6.841159 6.601973 6.599745 6.872356 25 C 7.400289 5.642014 5.346231 5.237603 5.562117 26 C 3.316570 2.517995 1.524988 2.537874 2.998597 27 C 3.738429 3.586334 2.534190 3.623005 3.665292 28 C 4.405996 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096027 30 C 4.381425 4.399277 3.851600 4.424444 4.636972 31 C 3.686112 3.113827 2.564739 3.127634 3.616817 32 H 3.131193 4.458312 5.221127 6.633467 7.639456 33 H 1.081077 2.860788 3.591903 4.875293 5.920108 34 H 4.387226 2.659586 1.923776 2.478442 3.075064 35 H 4.914169 2.738531 2.169111 1.093521 2.154688 36 H 8.130617 5.747292 5.878157 4.951790 5.672473 37 H 8.617662 6.563641 6.822147 6.313200 7.047746 38 H 10.093544 8.353473 8.559678 8.276407 8.864260 39 H 8.628694 7.298814 6.943594 7.075686 7.214167 40 H 6.852835 5.155138 4.629945 4.613454 4.790142 41 H 4.023699 3.825699 2.725091 3.862944 3.818327 42 H 5.547756 6.136479 5.437900 6.176760 6.059785 43 H 5.028738 5.080241 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815840 4.227070 45 H 3.301490 1.091359 2.177626 2.730559 4.176700 46 H 6.078980 4.224997 2.786266 2.169696 1.092385 47 H 6.849026 4.712089 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766872 27 C 4.873190 7.238631 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222253 7.968543 12.737740 9.099771 31 C 4.533178 6.860409 6.616167 11.497045 7.771500 32 H 6.762824 7.931673 7.047687 8.894258 7.142149 33 H 5.733411 7.629104 7.224373 11.296854 8.087427 34 H 2.433858 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408421 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765560 6.905904 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783564 8.671074 13.632540 9.877078 44 H 3.385058 5.144560 5.013265 9.890834 6.134798 45 H 2.553283 3.924043 3.538626 8.137539 4.485988 46 H 2.767200 4.798654 4.189573 8.574603 5.085541 47 H 2.690895 4.482731 4.394986 9.433024 5.580776 48 H 3.436289 5.707285 5.403941 10.242492 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039558 9.081595 9.037361 7.929041 6.717926 27 C 8.704110 9.612664 9.368725 8.147028 7.061728 28 C 10.087419 10.996184 10.727834 9.484157 8.423185 29 C 10.850225 11.858670 11.716589 10.527375 9.385019 30 C 10.333480 11.441867 11.462633 10.367937 9.136655 31 C 8.979485 10.111661 10.193813 9.151517 7.888633 32 H 7.913712 8.364058 8.099023 7.338905 6.830154 33 H 9.102858 10.067567 10.128239 9.226216 8.169212 34 H 5.111063 6.005540 5.852684 4.735873 3.543511 35 H 6.804319 8.074473 8.403944 7.546634 6.171403 36 H 2.932416 4.252807 5.275469 5.287842 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255291 9.049228 8.674144 7.400721 6.416715 42 H 11.927476 12.924903 12.753910 11.544072 10.423584 43 H 11.064538 12.225129 12.328826 11.279850 10.015884 44 H 7.099220 8.258174 8.572056 7.795139 6.558500 45 H 5.426088 6.528193 6.829015 6.110364 4.919289 46 H 6.442525 7.429536 7.308338 6.150649 4.920403 47 H 6.778750 7.934590 8.089218 7.123593 5.811787 48 H 7.832751 8.935564 8.935738 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641962 5.633941 6.461271 7.226124 7.233141 33 H 3.159589 3.675747 4.089473 4.089983 3.621219 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342169 9.147959 10.518375 11.167556 10.526373 38 H 10.059764 10.636395 12.022189 12.855323 12.392424 39 H 8.152423 8.185673 9.468505 10.604089 10.586480 40 H 5.899049 6.126391 7.465033 8.475724 8.319295 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987092 4.052830 45 H 3.462661 4.491469 5.717443 6.140855 5.435488 46 H 3.324069 3.654138 4.734221 5.439201 5.222372 47 H 4.008190 4.727355 5.639131 5.959724 5.405590 48 H 2.666692 3.192152 3.927897 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490851 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012593 4.964671 0.000000 35 H 2.833296 7.123864 4.786840 3.481434 0.000000 36 H 7.858159 8.734147 8.552659 5.226872 5.206688 37 H 9.148964 8.367982 9.279010 5.639143 6.817553 38 H 11.046140 9.117411 10.907615 7.028884 8.943160 39 H 9.447341 7.395307 9.501475 5.023922 8.084841 40 H 7.130754 6.469645 7.582284 2.759467 5.630030 41 H 3.369485 5.291246 4.230564 3.170955 4.522796 42 H 3.390732 8.010114 4.857167 6.933383 6.064861 43 H 2.136295 8.022619 4.128646 6.557717 4.576864 44 H 2.807661 5.154801 2.684972 3.642343 2.563055 45 H 4.106989 4.595873 3.790685 2.555955 3.020459 46 H 4.248093 7.417252 6.255353 2.653777 3.062839 47 H 4.428317 8.595657 6.840219 3.884643 2.513980 48 H 3.064999 7.890087 5.743626 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809932 10.094662 7.337696 5.436657 42 H 11.095403 12.250685 13.926888 11.579342 9.494011 43 H 9.730043 11.174296 13.144499 11.550567 9.240100 44 H 6.035819 7.110376 9.065746 8.310230 6.116000 45 H 4.829708 5.526703 7.346529 6.682426 4.607639 46 H 5.809679 6.878676 8.454966 6.376964 4.040918 47 H 5.372874 6.965434 8.864084 7.541853 5.154615 48 H 6.703387 8.112803 9.925002 8.087715 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987250 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494979 6.393854 6.057147 4.767434 4.407279 47 H 4.896817 6.873350 5.984931 4.911368 4.822663 48 H 3.556674 5.131637 4.543203 4.416431 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496480484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000017 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3144 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 858 39. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000000084 -0.000000155 2 9 0.000000232 0.000000684 0.000000386 3 9 0.000000131 0.000000792 0.000000152 4 8 0.000000011 0.000000131 0.000000024 5 7 0.000000285 -0.000000059 0.000000544 6 7 0.000000149 -0.000000159 0.000000376 7 7 0.000000523 -0.000000055 0.000000721 8 7 -0.000000148 -0.000000108 -0.000000203 9 7 -0.000000470 -0.000001447 -0.000000782 10 6 0.000000252 -0.000000265 0.000000678 11 6 0.000000281 0.000000062 0.000000673 12 6 0.000000147 0.000000117 0.000000348 13 6 0.000000017 0.000000248 0.000000063 14 6 -0.000000028 0.000000377 -0.000000055 15 6 -0.000000097 0.000000507 -0.000000273 16 6 -0.000000019 0.000000088 -0.000000079 17 6 -0.000000130 -0.000000254 -0.000000187 18 6 -0.000000094 -0.000000282 -0.000000389 19 6 -0.000000190 -0.000001382 -0.000000486 20 6 -0.000000211 -0.000000567 -0.000000373 21 6 -0.000000230 -0.000000790 -0.000000390 22 6 -0.000000424 -0.000000964 -0.000000439 23 6 -0.000000372 -0.000001001 -0.000000646 24 6 -0.000000262 -0.000000802 -0.000000650 25 6 -0.000000301 -0.000000525 -0.000000477 26 6 0.000000111 0.000000504 0.000000191 27 6 0.000000043 0.000000571 0.000000179 28 6 0.000000154 0.000000764 0.000000248 29 6 0.000000208 0.000000964 0.000000338 30 6 0.000000216 0.000000944 0.000000423 31 6 0.000000244 0.000000681 0.000000383 32 1 0.000000286 -0.000000433 0.000000614 33 1 0.000000364 0.000000311 0.000000698 34 1 -0.000000040 -0.000000029 -0.000000106 35 1 0.000000048 0.000000444 0.000000071 36 1 -0.000000175 -0.000000340 -0.000000289 37 1 -0.000000185 -0.000000803 -0.000000318 38 1 -0.000000288 -0.000001211 -0.000000473 39 1 -0.000000311 -0.000000816 -0.000000613 40 1 -0.000000226 -0.000000393 -0.000000429 41 1 0.000000044 0.000000395 0.000000029 42 1 0.000000248 0.000001145 0.000000399 43 1 0.000000301 0.000001084 0.000000503 44 1 0.000000231 0.000000232 0.000000470 45 1 0.000000160 -0.000000087 0.000000247 46 1 -0.000000178 0.000000393 -0.000000371 47 1 -0.000000168 0.000000556 -0.000000376 48 1 -0.000000078 0.000000693 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000033 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 117 DE= 3.91D-11 DEPred=-6.53D-12 R=-5.98D+00 Trust test=-5.98D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00216 0.00247 0.00317 0.00393 0.00554 Eigenvalues --- 0.00809 0.00945 0.01312 0.01482 0.01641 Eigenvalues --- 0.01795 0.01920 0.02053 0.02067 0.02081 Eigenvalues --- 0.02129 0.02142 0.02154 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02266 0.02282 0.02293 0.02427 Eigenvalues --- 0.02483 0.02499 0.03113 0.04620 0.04728 Eigenvalues --- 0.04903 0.05181 0.05517 0.05557 0.05587 Eigenvalues --- 0.05930 0.06061 0.06202 0.06659 0.07302 Eigenvalues --- 0.07441 0.08459 0.08686 0.09856 0.12599 Eigenvalues --- 0.15091 0.15490 0.15701 0.15941 0.15972 Eigenvalues --- 0.15992 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16035 0.16106 0.16227 0.16983 0.18660 Eigenvalues --- 0.19245 0.19447 0.20811 0.21890 0.22038 Eigenvalues --- 0.22305 0.22664 0.23002 0.23393 0.23715 Eigenvalues --- 0.23996 0.24458 0.24667 0.24840 0.24992 Eigenvalues --- 0.25058 0.25209 0.25806 0.26254 0.26994 Eigenvalues --- 0.27185 0.28760 0.29386 0.30118 0.31242 Eigenvalues --- 0.32584 0.33512 0.34447 0.34494 0.34535 Eigenvalues --- 0.34679 0.34746 0.34829 0.34990 0.35353 Eigenvalues --- 0.35415 0.35447 0.35462 0.35499 0.35529 Eigenvalues --- 0.35720 0.35975 0.36154 0.36519 0.36773 Eigenvalues --- 0.39578 0.40675 0.41178 0.42213 0.42332 Eigenvalues --- 0.43248 0.44327 0.45350 0.45636 0.46496 Eigenvalues --- 0.46759 0.46893 0.47139 0.47462 0.47586 Eigenvalues --- 0.47937 0.48425 0.49258 0.51237 0.52302 Eigenvalues --- 0.52688 0.53882 0.54339 0.56520 0.59351 Eigenvalues --- 0.64418 0.67900 1.26299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.00684575D-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= 2.15531565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 -0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 -0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 -0.00000 0.00000 0.00000 0.00000 3.05315 D60 3.08550 0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 0.00000 0.00000 0.00000 0.00000 0.98859 D63 2.36132 0.00000 0.00000 0.00000 0.00000 2.36133 D64 -0.80828 0.00000 0.00000 -0.00000 -0.00000 -0.80828 D65 -1.77117 0.00000 0.00000 0.00000 0.00000 -1.77116 D66 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0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.031592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977469 6.695200 2 9 0 -2.003129 10.812774 2.790483 3 9 0 2.382332 9.359609 -0.049472 4 8 0 1.084526 8.430861 4.470820 5 7 0 1.112614 11.208237 5.094551 6 7 0 2.114112 10.936111 5.958498 7 7 0 2.699049 12.629208 4.575605 8 7 0 -0.487527 7.380564 6.491539 9 7 0 3.764025 4.202896 11.977351 10 6 0 3.038407 11.812933 5.606711 11 6 0 1.479372 12.215152 4.279689 12 6 0 -0.110890 10.438694 5.110344 13 6 0 -0.054234 9.196524 4.177880 14 6 0 -1.351268 8.341298 4.376554 15 6 0 -1.364432 7.115305 3.453926 16 6 0 -1.472843 7.893725 5.807509 17 6 0 -2.182966 7.278229 8.052159 18 6 0 -0.862868 7.032153 7.771472 19 6 0 2.980638 4.685574 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109520 6.367885 10.064135 22 6 0 0.820628 5.792440 10.914125 23 6 0 2.016766 5.277908 10.392549 24 6 0 2.266466 5.349272 9.015130 25 6 0 1.326691 5.924096 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183167 9.291828 1.968384 28 6 0 1.294973 9.718856 0.653791 29 6 0 0.327561 10.500700 0.041342 30 6 0 -0.791201 10.863457 0.784794 31 6 0 -0.900689 10.436256 2.098347 32 1 0 3.989766 11.868481 6.118741 33 1 0 0.834766 12.611495 3.507600 34 1 0 0.911036 7.992849 5.326940 35 1 0 -2.211548 8.973729 4.140464 36 1 0 -2.733152 7.070304 8.958605 37 1 0 -1.019396 6.782781 10.485356 38 1 0 0.631879 5.746142 11.981243 39 1 0 3.191861 4.952036 8.611902 40 1 0 1.515559 5.972990 7.107182 41 1 0 1.958832 8.682243 2.414586 42 1 0 0.449145 10.815760 -0.988882 43 1 0 -1.580380 11.473008 0.358541 44 1 0 -0.939875 11.090014 4.828551 45 1 0 -0.258186 10.114533 6.141987 46 1 0 -0.481614 6.497546 3.633679 47 1 0 -2.257026 6.511273 3.636151 48 1 0 -1.367285 7.422574 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895250 5.611647 2.846691 0.000000 6 N 5.923749 5.196461 6.217154 3.090229 1.350354 7 N 7.629522 5.347576 5.672911 4.499309 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377569 9 N 9.350107 12.702326 13.158466 9.022384 10.172400 10 C 7.206462 5.860763 6.200132 4.067716 2.082461 11 C 6.598680 4.038838 5.264133 3.809632 1.346250 12 C 4.088242 3.016995 5.831319 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716194 3.810428 5.599012 2.960093 5.057617 16 C 1.738015 4.231370 7.163479 2.935199 4.263671 17 C 1.715054 6.341181 9.529456 4.983077 5.920579 18 C 2.543572 6.356378 8.781546 4.079587 5.339299 19 C 8.190033 11.585163 12.257487 7.987352 9.171818 20 C 3.983392 7.641380 9.480794 4.757585 6.050834 21 C 4.700281 8.732056 10.837195 6.080032 7.044103 22 C 6.074745 9.958459 11.634607 6.967574 7.955096 23 C 6.765589 10.226715 11.217385 6.773261 8.003442 24 C 6.297204 9.318021 9.912782 5.616398 7.143514 25 C 4.981809 7.997852 8.974257 4.478131 6.119557 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033972 4.687414 29 C 7.840894 3.617635 2.352110 4.947475 5.162542 30 C 6.927193 2.343956 3.609553 4.798194 4.724128 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989814 6.935893 6.850193 4.793047 3.124563 33 H 6.787567 3.435594 5.061866 4.297427 2.136527 34 H 4.110211 4.783089 5.739212 0.977187 3.230071 35 H 2.843673 2.290845 6.229623 3.356776 4.117446 36 H 2.449403 7.251533 10.609173 6.046982 6.844218 37 H 4.424573 8.741833 11.366372 6.581589 7.293210 38 H 6.771749 10.820540 12.683033 7.988683 8.802960 39 H 7.122531 9.758334 9.751997 5.804450 7.472287 40 H 4.925500 7.378249 7.964809 3.630058 5.623243 41 H 6.562142 4.514155 2.590321 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132078 43 H 7.368068 2.555185 4.509547 5.767774 5.454549 44 H 4.155995 2.315404 6.150323 3.361140 2.073027 45 H 3.492621 3.842518 6.773213 2.725881 2.042646 46 H 4.210569 4.652652 5.473499 2.625129 5.183272 47 H 3.465305 4.391187 6.574229 3.943026 5.961784 48 H 4.611166 3.470750 4.882386 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432211 0.000000 9 N 9.180685 11.266000 7.633309 0.000000 10 C 1.321701 1.358179 5.732454 9.951092 0.000000 11 C 2.203915 1.321597 5.668705 11.343274 2.086470 12 C 2.432576 3.602784 3.376642 10.052658 3.471741 13 C 3.301286 4.418379 2.972956 10.017343 4.295530 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742099 6.940688 3.172761 10.364939 6.788754 16 C 4.705864 6.430169 1.304637 8.894603 5.979288 17 C 6.019003 8.034517 2.306626 7.760896 7.335291 18 C 5.233562 7.363955 1.378586 6.863108 6.539265 19 C 8.245626 10.389556 6.487469 1.163013 9.101147 20 C 5.623007 7.863523 2.462836 5.393643 6.844603 21 C 6.532188 8.787274 3.732540 4.832383 7.708866 22 C 7.258698 9.510347 4.877774 3.510084 8.326676 23 C 7.189266 9.399147 5.090239 2.592328 8.164224 24 C 6.370163 8.537797 4.251957 3.511639 7.347933 25 C 5.536004 7.732270 2.870936 4.834364 6.648133 26 C 4.037262 4.386130 4.430074 11.353620 4.670808 27 C 4.414899 4.498178 5.186818 11.521175 4.799511 28 C 5.503872 5.081554 6.536376 12.835304 5.652975 29 C 6.196296 5.542025 7.211426 13.926232 6.328030 30 C 5.934082 5.447014 6.692510 13.798061 6.230432 31 C 4.923377 4.889167 5.367316 12.578118 5.451636 32 H 2.100731 2.150797 6.350318 9.650671 1.081825 33 H 3.232730 2.148604 6.165630 12.289092 3.146427 34 H 3.241766 5.025666 1.920198 8.168920 4.381440 35 H 5.086012 6.137249 3.322344 10.949206 6.145973 36 H 6.887748 8.923055 3.350449 7.716746 8.187711 37 H 6.896483 9.106740 4.073182 5.635865 8.097493 38 H 8.087412 10.319557 5.836202 3.491699 9.123156 39 H 6.634097 8.687550 4.891992 3.494972 7.491771 40 H 5.129358 7.219056 2.524408 5.648662 6.218956 41 H 4.202778 4.560313 4.929562 10.713064 4.599604 42 H 7.145116 6.270101 8.284601 14.927880 7.155451 43 H 6.730308 6.118327 7.453595 14.711014 6.999430 44 H 3.259954 3.959149 4.090252 10.984734 4.117629 45 H 2.517232 4.185974 2.765749 9.229144 3.746813 46 H 5.642998 6.971449 2.991173 9.638866 6.673585 47 H 6.639227 7.929336 3.469875 10.543115 7.748052 48 H 6.090173 6.953724 4.180071 11.327869 6.995308 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387392 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897248 3.919184 2.563630 1.534430 0.000000 16 C 5.452021 2.969482 2.522980 1.504239 2.481339 17 C 7.212313 4.789187 4.818858 3.915598 4.673360 18 C 6.673988 4.387664 4.272270 3.671221 4.347377 19 C 10.380645 8.974901 8.933168 8.921609 9.263517 20 C 7.389527 5.369215 5.285665 4.934194 5.478725 21 C 8.377047 6.411828 6.530869 6.146940 6.769661 22 C 9.257479 7.492615 7.598037 7.345314 7.885368 23 C 9.261814 7.685202 7.633263 7.544548 7.934294 24 C 8.377602 6.841155 6.601968 6.599743 6.872357 25 C 7.400258 5.642007 5.346225 5.237601 5.562118 26 C 3.316558 2.517995 1.524987 2.537873 2.998596 27 C 3.738407 3.586335 2.534190 3.623003 3.665289 28 C 4.405976 4.728158 3.809514 4.770663 4.657431 29 C 4.714828 5.088307 4.354032 5.125969 5.096025 30 C 4.381423 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221133 6.633467 7.639460 33 H 1.081077 2.860790 3.591884 4.875286 5.920089 34 H 4.387207 2.659587 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154688 36 H 8.130626 5.747297 5.878158 4.951789 5.672470 37 H 8.617703 6.563676 6.822166 6.313207 7.047740 38 H 10.093575 8.353502 8.559693 8.276412 8.864254 39 H 8.628646 7.298801 6.943583 7.075683 7.214170 40 H 6.852781 5.155115 4.629927 4.613449 4.790147 41 H 4.023672 3.825700 2.725092 3.862943 3.818325 42 H 5.547748 6.136479 5.437899 6.176759 6.059783 43 H 5.028744 5.080240 4.700942 5.099463 5.349543 44 H 2.723957 1.091256 2.189301 2.815845 4.227073 45 H 3.301494 1.091358 2.177625 2.730557 4.176699 46 H 6.078964 4.224999 2.786267 2.169697 1.092385 47 H 6.849018 4.712089 3.515158 2.172001 1.093063 48 H 5.880948 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297918 6.766873 27 C 4.873188 7.238629 6.555015 10.530687 7.372202 28 C 6.128027 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737742 9.099773 31 C 4.533178 6.860411 6.616169 11.497048 7.771503 32 H 6.762814 7.931654 7.047669 8.894237 7.142130 33 H 5.733411 7.629119 7.224377 11.296849 8.087429 34 H 2.433855 4.184537 3.169449 7.105951 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583455 2.163039 38 H 6.867092 5.070340 4.648684 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687010 4.593497 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632543 9.877081 44 H 3.385066 5.144572 5.013277 9.890847 6.134811 45 H 2.553283 3.924048 3.538634 8.137552 4.485999 46 H 2.767199 4.798649 4.189569 8.574600 5.085536 47 H 2.690895 4.482726 4.394983 9.433022 5.580773 48 H 3.436289 5.707282 5.403939 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081604 9.037363 7.929035 6.717918 27 C 8.704118 9.612671 9.368725 8.147019 7.061718 28 C 10.087427 10.996190 10.727833 9.484147 8.423175 29 C 10.850234 11.858678 11.716589 10.527366 9.385010 30 C 10.333490 11.441877 11.462635 10.367931 9.136647 31 C 8.979497 10.111671 10.193816 9.151512 7.888626 32 H 7.913712 8.364055 8.099001 7.338864 6.830113 33 H 9.102884 10.067588 10.128235 9.226188 8.169184 34 H 5.111072 6.005548 5.852686 4.735867 3.543503 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255297 9.049234 8.674143 7.400711 6.416704 42 H 11.927484 12.924911 12.753910 11.544064 10.423576 43 H 11.064550 12.225140 12.328829 11.279845 10.015878 44 H 7.099248 8.258200 8.572069 7.795138 6.558497 45 H 5.426114 6.528218 6.829028 6.110363 4.919284 46 H 6.442517 7.429529 7.308334 6.150650 4.920405 47 H 6.778740 7.934581 8.089215 7.123598 5.811793 48 H 7.832747 8.935559 8.935736 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641981 5.633969 6.461306 7.226158 7.233167 33 H 3.159557 3.675698 4.089422 4.089946 3.621198 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764715 4.042673 5.000779 5.057817 4.104751 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342186 9.147974 10.518390 11.167572 10.526391 38 H 10.059778 10.636407 12.022201 12.855336 12.392439 39 H 8.152410 8.185657 9.468489 10.604074 10.586467 40 H 5.899031 6.126371 7.465013 8.475706 8.319279 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654136 4.734219 5.439200 5.222372 47 H 4.008189 4.727352 5.639127 5.959721 5.405588 48 H 2.666690 3.192149 3.927894 4.235057 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490870 0.000000 33 H 3.119209 4.162229 0.000000 34 H 4.435809 5.012589 4.964646 0.000000 35 H 2.833298 7.123866 4.786845 3.481433 0.000000 36 H 7.858161 8.734126 8.552678 5.226871 5.206686 37 H 9.148983 8.367998 9.279058 5.639157 6.817561 38 H 11.046156 9.117421 10.907651 7.028895 8.943165 39 H 9.447329 7.395250 9.501427 5.023911 8.084837 40 H 7.130738 6.469585 7.582231 2.759445 5.630024 41 H 3.369485 5.291273 4.230511 3.170954 4.522796 42 H 3.390732 8.010151 4.857130 6.933382 6.064862 43 H 2.136296 8.022645 4.128638 6.557716 4.576867 44 H 2.807659 5.154799 2.684990 3.642347 2.563060 45 H 4.106986 4.595864 3.790694 2.555958 3.020455 46 H 4.248094 7.417258 6.255327 2.653778 3.062839 47 H 4.428316 8.595658 6.840206 3.884643 2.513979 48 H 3.064998 7.890098 5.743602 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305412 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809946 10.094673 7.337679 5.436635 42 H 11.095402 12.250702 13.926900 11.579326 9.493993 43 H 9.730046 11.174315 13.144515 11.550555 9.240086 44 H 6.035831 7.110417 9.065780 8.310219 6.115983 45 H 4.829713 5.526742 7.346561 6.682415 4.607619 46 H 5.809674 6.878667 8.454957 6.376968 4.040926 47 H 5.372870 6.965419 8.864071 7.541862 5.154629 48 H 6.703384 8.112799 9.924997 8.087715 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987247 4.531879 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767439 4.407280 47 H 4.896814 6.873347 5.984930 4.911372 4.822661 48 H 3.556670 5.131634 4.543202 4.416434 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498067558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000023 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3556 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3065. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1634 132. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 0.000000021 0.000000046 2 9 0.000000198 0.000000689 0.000000397 3 9 0.000000073 0.000000827 0.000000178 4 8 0.000000014 0.000000073 -0.000000237 5 7 0.000000094 -0.000000024 0.000000467 6 7 0.000000333 -0.000000285 0.000000630 7 7 0.000000165 -0.000000029 0.000000807 8 7 -0.000000055 -0.000000077 -0.000000283 9 7 -0.000000463 -0.000001451 -0.000000773 10 6 0.000000313 -0.000000345 0.000000413 11 6 0.000000468 0.000000191 0.000000682 12 6 0.000000322 0.000000074 0.000000275 13 6 0.000000187 0.000000337 0.000000228 14 6 0.000000074 0.000000173 -0.000000046 15 6 -0.000000173 0.000000544 -0.000000221 16 6 -0.000000144 0.000000070 -0.000000192 17 6 -0.000000154 -0.000000171 -0.000000377 18 6 -0.000000248 -0.000000388 0.000000017 19 6 -0.000000402 -0.000001254 -0.000000706 20 6 -0.000000197 -0.000000516 -0.000000417 21 6 -0.000000224 -0.000000779 -0.000000465 22 6 -0.000000183 -0.000001039 -0.000000549 23 6 -0.000000348 -0.000001025 -0.000000497 24 6 -0.000000403 -0.000000775 -0.000000555 25 6 -0.000000222 -0.000000595 -0.000000405 26 6 0.000000176 0.000000522 0.000000178 27 6 0.000000194 0.000000486 0.000000089 28 6 0.000000073 0.000000803 0.000000133 29 6 0.000000283 0.000000969 0.000000381 30 6 0.000000272 0.000000908 0.000000440 31 6 0.000000052 0.000000780 0.000000158 32 1 0.000000273 -0.000000447 0.000000623 33 1 0.000000383 0.000000316 0.000000753 34 1 -0.000000106 -0.000000070 0.000000106 35 1 0.000000073 0.000000545 0.000000047 36 1 -0.000000130 -0.000000375 -0.000000279 37 1 -0.000000190 -0.000000757 -0.000000305 38 1 -0.000000290 -0.000001180 -0.000000491 39 1 -0.000000341 -0.000000829 -0.000000605 40 1 -0.000000230 -0.000000423 -0.000000468 41 1 0.000000006 0.000000415 0.000000078 42 1 0.000000258 0.000001128 0.000000435 43 1 0.000000293 0.000001076 0.000000521 44 1 0.000000220 0.000000229 0.000000416 45 1 0.000000078 -0.000000017 0.000000355 46 1 -0.000000129 0.000000422 -0.000000355 47 1 -0.000000155 0.000000546 -0.000000389 48 1 -0.000000070 0.000000704 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001451 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000047 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 118 DE= -4.55D-11 DEPred=-1.03D-11 R= 4.41D+00 Trust test= 4.41D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00227 0.00282 0.00312 0.00400 0.00520 Eigenvalues --- 0.00815 0.00946 0.01306 0.01479 0.01640 Eigenvalues --- 0.01795 0.01920 0.02053 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02153 0.02175 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02281 0.02295 0.02424 Eigenvalues --- 0.02486 0.02497 0.03117 0.04616 0.04728 Eigenvalues --- 0.04894 0.05177 0.05517 0.05564 0.05585 Eigenvalues --- 0.05849 0.06087 0.06218 0.06653 0.07323 Eigenvalues --- 0.07443 0.08458 0.08705 0.09850 0.12574 Eigenvalues --- 0.15031 0.15460 0.15749 0.15941 0.15969 Eigenvalues --- 0.15993 0.16002 0.16004 0.16010 0.16017 Eigenvalues --- 0.16035 0.16107 0.16224 0.16980 0.18727 Eigenvalues --- 0.19234 0.19452 0.20753 0.21829 0.22041 Eigenvalues --- 0.22359 0.22665 0.23002 0.23393 0.23715 Eigenvalues --- 0.23992 0.24447 0.24664 0.24839 0.24997 Eigenvalues --- 0.25063 0.25207 0.25801 0.26223 0.26955 Eigenvalues --- 0.27185 0.28770 0.29385 0.30112 0.31233 Eigenvalues --- 0.32577 0.33571 0.34445 0.34497 0.34535 Eigenvalues --- 0.34692 0.34739 0.34828 0.34971 0.35353 Eigenvalues --- 0.35415 0.35446 0.35462 0.35500 0.35529 Eigenvalues --- 0.35718 0.35975 0.36151 0.36536 0.36817 Eigenvalues --- 0.39580 0.40706 0.41145 0.42184 0.42328 Eigenvalues --- 0.43206 0.44388 0.45316 0.45566 0.46492 Eigenvalues --- 0.46764 0.46942 0.47187 0.47465 0.47585 Eigenvalues --- 0.47939 0.48435 0.49179 0.51283 0.52159 Eigenvalues --- 0.52747 0.53922 0.54303 0.56575 0.59321 Eigenvalues --- 0.64313 0.67857 1.26288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.07039709D-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= 2.26754399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 -0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00001 -0.00001 1.26630 D6 -0.83813 0.00000 0.00000 -0.00001 -0.00001 -0.83813 D7 -2.93647 0.00000 0.00000 -0.00001 -0.00001 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56634 0.00000 0.00000 0.00002 0.00002 -1.56632 D15 2.57042 0.00000 0.00000 0.00002 0.00002 2.57044 D16 0.53112 0.00000 0.00000 0.00003 0.00003 0.53114 D17 1.54004 0.00000 0.00000 0.00002 0.00002 1.54006 D18 -0.60639 0.00000 0.00000 0.00003 0.00003 -0.60636 D19 -2.64569 0.00000 0.00000 0.00003 0.00003 -2.64566 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D30 0.91814 0.00000 0.00000 0.00001 0.00001 0.91814 D31 3.03379 0.00000 0.00000 0.00001 0.00001 3.03379 D32 -1.13546 0.00000 0.00000 0.00001 0.00001 -1.13545 D33 3.04830 0.00000 0.00000 0.00001 0.00001 3.04831 D34 -1.11923 0.00000 0.00000 0.00001 0.00001 -1.11923 D35 0.99471 0.00000 0.00000 0.00000 0.00000 0.99471 D36 -1.14767 0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08192 -0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 0.00000 0.00000 1.01135 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05315 0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 -0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98859 -0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00000 -0.00000 2.36133 D64 -0.80828 -0.00000 0.00000 0.00000 0.00000 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00000 -0.00000 -1.77117 D66 1.34241 0.00000 0.00000 0.00000 0.00000 1.34241 D67 0.30103 -0.00000 0.00000 0.00000 0.00000 0.30103 D68 -2.86858 0.00000 0.00000 0.00000 0.00000 -2.86858 D69 -0.01285 0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02291 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86905 -0.00000 0.00000 -0.00002 -0.00002 2.86903 D74 -0.27413 -0.00000 0.00000 -0.00002 -0.00002 -0.27416 D75 -0.28886 -0.00000 0.00000 -0.00002 -0.00002 -0.28888 D76 2.85114 -0.00000 0.00000 -0.00002 -0.00002 2.85112 D77 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11181 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11635 0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.096201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977463 6.695196 2 9 0 -2.003127 10.812771 2.790485 3 9 0 2.382339 9.359619 -0.049469 4 8 0 1.084527 8.430851 4.470817 5 7 0 1.112612 11.208235 5.094552 6 7 0 2.114127 10.936097 5.958476 7 7 0 2.699027 12.629229 4.575610 8 7 0 -0.487528 7.380558 6.491537 9 7 0 3.764022 4.202900 11.977355 10 6 0 3.038410 11.812933 5.606691 11 6 0 1.479349 12.215171 4.279706 12 6 0 -0.110888 10.438686 5.110348 13 6 0 -0.054231 9.196518 4.177880 14 6 0 -1.351266 8.341293 4.376552 15 6 0 -1.364429 7.115302 3.453921 16 6 0 -1.472844 7.893718 5.807506 17 6 0 -2.182968 7.278226 8.052157 18 6 0 -0.862869 7.032149 7.771471 19 6 0 2.980635 4.685577 11.266069 20 6 0 0.124825 6.437176 8.682566 21 6 0 -0.109511 6.367909 10.064137 22 6 0 0.820636 5.792465 10.914129 23 6 0 2.016763 5.277910 10.392551 24 6 0 2.266453 5.349249 9.015129 25 6 0 1.326679 5.924072 8.173673 26 6 0 0.066394 9.648061 2.726279 27 6 0 1.183172 9.291831 1.968385 28 6 0 1.294979 9.718863 0.653794 29 6 0 0.327567 10.500707 0.041346 30 6 0 -0.791196 10.863460 0.784798 31 6 0 -0.900686 10.436256 2.098350 32 1 0 3.989777 11.868477 6.118707 33 1 0 0.834727 12.611527 3.507637 34 1 0 0.911038 7.992842 5.326939 35 1 0 -2.211545 8.973725 4.140461 36 1 0 -2.733153 7.070299 8.958602 37 1 0 -1.019378 6.782824 10.485359 38 1 0 0.631896 5.746187 11.981249 39 1 0 3.191840 4.951994 8.611900 40 1 0 1.515539 5.972947 7.107177 41 1 0 1.958837 8.682245 2.414587 42 1 0 0.449152 10.815770 -0.988877 43 1 0 -1.580375 11.473011 0.358545 44 1 0 -0.939875 11.090002 4.828558 45 1 0 -0.258181 10.114522 6.141990 46 1 0 -0.481610 6.497544 3.633673 47 1 0 -2.257023 6.511268 3.636145 48 1 0 -1.367282 7.422573 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442847 3.895246 5.611643 2.846699 0.000000 6 N 5.923761 5.196456 6.217124 3.090220 1.350354 7 N 7.629521 5.347564 5.672918 4.499330 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377571 9 N 9.350106 12.702321 13.158468 9.022382 10.172397 10 C 7.206471 5.860754 6.200107 4.067720 2.082461 11 C 6.598674 4.038830 5.264155 3.809656 1.346250 12 C 4.088241 3.016997 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716196 3.810427 5.599016 2.960090 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263673 17 C 1.715054 6.341178 9.529458 4.983078 5.920578 18 C 2.543572 6.356375 8.781549 4.079588 5.339299 19 C 8.190032 11.585159 12.257489 7.987350 9.171816 20 C 3.983391 7.641376 9.480796 4.757584 6.050833 21 C 4.700281 8.732044 10.837190 6.080024 7.044084 22 C 6.074745 9.958448 11.634603 6.967567 7.955080 23 C 6.765588 10.226710 11.217388 6.773259 8.003440 24 C 6.297203 9.318024 9.912792 5.616404 7.143528 25 C 4.981808 7.997856 8.974267 4.478138 6.119575 26 C 5.266008 2.375624 3.626511 2.358306 3.022818 27 C 6.424586 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687410 29 C 7.840895 3.617635 2.352110 4.947475 5.162536 30 C 6.927192 2.343956 3.609552 4.798194 4.724123 31 C 5.606861 1.355062 4.068234 3.686641 3.691416 32 H 7.989828 6.935883 6.850155 4.793046 3.124562 33 H 6.787552 3.435585 5.061919 4.297461 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230076 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449403 7.251531 10.609176 6.046983 6.844218 37 H 4.424573 8.741814 11.366361 6.581575 7.293179 38 H 6.771749 10.820524 12.683025 7.988672 8.802934 39 H 7.122529 9.758342 9.752013 5.804462 7.472314 40 H 4.925498 7.378261 7.964827 3.630077 5.623278 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874429 4.505248 2.596165 5.991644 6.132072 43 H 7.368067 2.555185 4.509546 5.767774 5.454543 44 H 4.155987 2.315405 6.150324 3.361141 2.073025 45 H 3.492622 3.842522 6.773212 2.725882 2.042647 46 H 4.210571 4.652651 5.473502 2.625124 5.183273 47 H 3.465308 4.391187 6.574233 3.943024 5.961786 48 H 4.611167 3.470749 4.882390 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432220 0.000000 9 N 9.180686 11.266014 7.633308 0.000000 10 C 1.321701 1.358179 5.732463 9.951104 0.000000 11 C 2.203915 1.321597 5.668710 11.343280 2.086470 12 C 2.432577 3.602783 3.376638 10.052648 3.471741 13 C 3.301277 4.418385 2.972955 10.017339 4.295527 14 C 4.609170 5.901771 2.478349 10.053093 5.730164 15 C 5.742092 6.940696 3.172763 10.364942 6.788751 16 C 4.705871 6.430174 1.304637 8.894602 5.979296 17 C 6.019016 8.034519 2.306626 7.760896 7.335302 18 C 5.233571 7.363962 1.378587 6.863107 6.539277 19 C 8.245628 10.389570 6.487468 1.163013 9.101159 20 C 5.623014 7.863532 2.462835 5.393642 6.844615 21 C 6.532179 8.787261 3.732537 4.832383 7.708860 22 C 7.258689 9.510338 4.877772 3.510084 8.326671 23 C 7.189269 9.399159 5.090238 2.592328 8.164236 24 C 6.370181 8.537831 4.251959 3.511639 7.347964 25 C 5.536025 7.732305 2.870938 4.834363 6.648166 26 C 4.037245 4.386131 4.430074 11.353617 4.670795 27 C 4.414874 4.498185 5.186819 11.521175 4.799493 28 C 5.503845 5.081557 6.536378 12.835304 5.652952 29 C 6.196272 5.542019 7.211426 13.926231 6.328007 30 C 5.934065 5.447004 6.692510 13.798058 6.230412 31 C 4.923364 4.889160 5.367316 12.578114 5.451622 32 H 2.100731 2.150797 6.350329 9.650689 1.081825 33 H 3.232730 2.148603 6.165635 12.289097 3.146427 34 H 3.241761 5.025683 1.920199 8.168917 4.381446 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887763 8.923055 3.350449 7.716743 8.187724 37 H 6.896464 9.106708 4.073177 5.635865 8.097472 38 H 8.087396 10.319534 5.836199 3.491699 9.123141 39 H 6.634124 8.687602 4.891994 3.494971 7.491815 40 H 5.129394 7.219112 2.524413 5.648661 6.219006 41 H 4.202750 4.560327 4.929565 10.713064 4.599588 42 H 7.145091 6.270094 8.284602 14.927879 7.155425 43 H 6.730293 6.118313 7.453594 14.711010 6.999411 44 H 3.259958 3.959143 4.090243 10.984722 4.117629 45 H 2.517242 4.185974 2.765744 9.229131 3.746819 46 H 5.642988 6.971461 2.991176 9.638869 6.673582 47 H 6.639223 7.929343 3.469876 10.543118 7.748052 48 H 6.090162 6.953730 4.180073 11.327872 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387403 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897259 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969480 2.522980 1.504239 2.481340 17 C 7.212307 4.789182 4.818857 3.915598 4.673363 18 C 6.673988 4.387658 4.272269 3.671221 4.347380 19 C 10.380651 8.974891 8.933164 8.921607 9.263520 20 C 7.389529 5.369207 5.285662 4.934194 5.478728 21 C 8.377028 6.411806 6.530858 6.146937 6.769666 22 C 9.257463 7.492595 7.598027 7.345311 7.885373 23 C 9.261818 7.685192 7.633259 7.544547 7.934296 24 C 8.377628 6.841157 6.601972 6.599744 6.872356 25 C 7.400285 5.642012 5.346230 5.237603 5.562117 26 C 3.316569 2.517995 1.524988 2.537874 2.998597 27 C 3.738428 3.586334 2.534190 3.623005 3.665292 28 C 4.405994 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096027 30 C 4.381425 4.399277 3.851600 4.424444 4.636972 31 C 3.686112 3.113827 2.564739 3.127634 3.616817 32 H 3.131193 4.458312 5.221127 6.633466 7.639455 33 H 1.081077 2.860788 3.591902 4.875293 5.920107 34 H 4.387224 2.659585 1.923776 2.478442 3.075065 35 H 4.914169 2.738530 2.169111 1.093521 2.154688 36 H 8.130618 5.747292 5.878158 4.951790 5.672473 37 H 8.617666 6.563644 6.822149 6.313201 7.047746 38 H 10.093547 8.353475 8.559680 8.276408 8.864260 39 H 8.628688 7.298812 6.943593 7.075686 7.214168 40 H 6.852829 5.155135 4.629942 4.613453 4.790143 41 H 4.023697 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059785 43 H 5.028739 5.080241 4.700942 5.099463 5.349543 44 H 2.723947 1.091256 2.189299 2.815840 4.227070 45 H 3.301490 1.091359 2.177626 2.730559 4.176700 46 H 6.078978 4.224997 2.786265 2.169696 1.092385 47 H 6.849026 4.712088 3.515158 2.172001 1.093063 48 H 5.880959 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758514 10.297915 6.766872 27 C 4.873190 7.238631 6.555017 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579246 8.992234 8.555867 12.917001 9.551130 30 C 5.874658 8.222253 7.968543 12.737739 9.099771 31 C 4.533178 6.860410 6.616168 11.497045 7.771501 32 H 6.762823 7.931672 7.047685 8.894255 7.142147 33 H 5.733411 7.629105 7.224373 11.296853 8.087427 34 H 2.433857 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332768 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829289 2.742232 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034315 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783564 8.671074 13.632540 9.877078 44 H 3.385059 5.144561 5.013266 9.890835 6.134799 45 H 2.553283 3.924044 3.538626 8.137540 4.485989 46 H 2.767200 4.798654 4.189574 8.574604 5.085541 47 H 2.690895 4.482730 4.394986 9.433025 5.580776 48 H 3.436289 5.707285 5.403941 10.242492 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039558 9.081596 9.037361 7.929040 6.717925 27 C 8.704111 9.612664 9.368725 8.147027 7.061727 28 C 10.087420 10.996184 10.727834 9.484156 8.423184 29 C 10.850226 11.858671 11.716589 10.527373 9.385018 30 C 10.333481 11.441868 11.462632 10.367936 9.136653 31 C 8.979486 10.111662 10.193813 9.151516 7.888632 32 H 7.913712 8.364057 8.099019 7.338899 6.830149 33 H 9.102859 10.067568 10.128238 9.226212 8.169209 34 H 5.111064 6.005541 5.852684 4.735872 3.543510 35 H 6.804320 8.074473 8.403944 7.546634 6.171403 36 H 2.932415 4.252806 5.275469 5.287842 4.290943 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255291 9.049229 8.674144 7.400719 6.416714 42 H 11.927477 12.924904 12.753910 11.544071 10.423583 43 H 11.064539 12.225130 12.328826 11.279849 10.015883 44 H 7.099223 8.258176 8.572056 7.795137 6.558498 45 H 5.426090 6.528195 6.829016 6.110363 4.919288 46 H 6.442525 7.429536 7.308338 6.150650 4.920404 47 H 6.778750 7.934590 8.089218 7.123594 5.811788 48 H 7.832751 8.935564 8.935738 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641963 5.633942 6.461273 7.226126 7.233142 33 H 3.159587 3.675744 4.089470 4.089981 3.621218 34 H 3.196342 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342170 9.147961 10.518377 11.167557 10.526374 38 H 10.059765 10.636396 12.022190 12.855324 12.392425 39 H 8.152422 8.185671 9.468503 10.604087 10.586479 40 H 5.899046 6.126388 7.465030 8.475722 8.319293 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987091 4.052829 45 H 3.462661 4.491469 5.717443 6.140855 5.435488 46 H 3.324068 3.654137 4.734221 5.439201 5.222371 47 H 4.008190 4.727355 5.639131 5.959724 5.405590 48 H 2.666692 3.192153 3.927897 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490852 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012592 4.964669 0.000000 35 H 2.833296 7.123864 4.786840 3.481434 0.000000 36 H 7.858159 8.734146 8.552660 5.226872 5.206688 37 H 9.148966 8.367984 9.279014 5.639144 6.817554 38 H 11.046142 9.117412 10.907618 7.028884 8.943160 39 H 9.447339 7.395299 9.501469 5.023920 8.084840 40 H 7.130752 6.469637 7.582278 2.759464 5.630029 41 H 3.369485 5.291247 4.230560 3.170955 4.522796 42 H 3.390732 8.010116 4.857165 6.933383 6.064861 43 H 2.136295 8.022621 4.128646 6.557717 4.576865 44 H 2.807661 5.154801 2.684973 3.642343 2.563055 45 H 4.106989 4.595872 3.790686 2.555955 3.020459 46 H 4.248093 7.417251 6.255351 2.653777 3.062839 47 H 4.428317 8.595656 6.840219 3.884643 2.513981 48 H 3.064999 7.890088 5.743625 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313148 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301822 4.959450 4.305411 0.000000 40 H 4.762704 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809934 10.094663 7.337694 5.436654 42 H 11.095403 12.250687 13.926889 11.579340 9.494009 43 H 9.730044 11.174298 13.144501 11.550565 9.240099 44 H 6.035821 7.110380 9.065749 8.310227 6.115997 45 H 4.829709 5.526707 7.346532 6.682423 4.607636 46 H 5.809678 6.878676 8.454966 6.376966 4.040920 47 H 5.372874 6.965432 8.864083 7.541855 5.154617 48 H 6.703387 8.112803 9.925002 8.087716 5.702601 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987249 4.531881 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494979 6.393854 6.057146 4.767434 4.407279 47 H 4.896817 6.873350 5.984931 4.911368 4.822662 48 H 3.556674 5.131637 4.543203 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496686286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000022 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 1101 308. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 0.000000111 -0.000000209 2 9 0.000000252 0.000000678 0.000000374 3 9 0.000000144 0.000000788 0.000000141 4 8 -0.000000033 0.000000130 0.000000086 5 7 0.000000422 -0.000000045 0.000000567 6 7 0.000000055 -0.000000120 0.000000332 7 7 0.000000523 0.000000021 0.000000669 8 7 -0.000000207 -0.000000073 -0.000000240 9 7 -0.000000403 -0.000001487 -0.000000720 10 6 0.000000255 -0.000000370 0.000000741 11 6 0.000000158 0.000000012 0.000000662 12 6 0.000000154 0.000000164 0.000000370 13 6 0.000000010 0.000000226 0.000000040 14 6 -0.000000045 0.000000405 -0.000000022 15 6 -0.000000098 0.000000501 -0.000000281 16 6 0.000000023 0.000000057 -0.000000050 17 6 -0.000000156 -0.000000265 -0.000000161 18 6 -0.000000028 -0.000000271 -0.000000468 19 6 -0.000000557 -0.000001160 -0.000000817 20 6 -0.000000202 -0.000000571 -0.000000382 21 6 -0.000000208 -0.000000816 -0.000000279 22 6 -0.000000208 -0.000001062 -0.000000500 23 6 -0.000000244 -0.000001074 -0.000000549 24 6 -0.000000292 -0.000000822 -0.000000406 25 6 -0.000000209 -0.000000574 -0.000000478 26 6 0.000000116 0.000000513 0.000000161 27 6 -0.000000012 0.000000583 0.000000229 28 6 0.000000193 0.000000736 0.000000267 29 6 0.000000192 0.000000979 0.000000313 30 6 0.000000179 0.000000954 0.000000453 31 6 0.000000288 0.000000638 0.000000425 32 1 0.000000321 -0.000000423 0.000000629 33 1 0.000000390 0.000000309 0.000000708 34 1 -0.000000012 -0.000000009 -0.000000165 35 1 0.000000061 0.000000423 0.000000073 36 1 -0.000000200 -0.000000350 -0.000000246 37 1 -0.000000215 -0.000000788 -0.000000324 38 1 -0.000000314 -0.000001194 -0.000000526 39 1 -0.000000366 -0.000000786 -0.000000628 40 1 -0.000000241 -0.000000383 -0.000000434 41 1 0.000000040 0.000000401 0.000000018 42 1 0.000000251 0.000001150 0.000000381 43 1 0.000000298 0.000001087 0.000000497 44 1 0.000000248 0.000000216 0.000000482 45 1 0.000000168 -0.000000077 0.000000212 46 1 -0.000000188 0.000000395 -0.000000375 47 1 -0.000000162 0.000000556 -0.000000380 48 1 -0.000000078 0.000000684 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000041 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= 6.23D-11 DEPred=-1.10D-11 R=-5.68D+00 Trust test=-5.68D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00222 0.00261 0.00325 0.00396 0.00582 Eigenvalues --- 0.00808 0.00945 0.01306 0.01479 0.01642 Eigenvalues --- 0.01795 0.01920 0.02053 0.02067 0.02081 Eigenvalues --- 0.02129 0.02142 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02283 0.02292 0.02424 Eigenvalues --- 0.02486 0.02505 0.03112 0.04619 0.04728 Eigenvalues --- 0.04905 0.05185 0.05517 0.05554 0.05584 Eigenvalues --- 0.05925 0.06079 0.06221 0.06655 0.07287 Eigenvalues --- 0.07442 0.08458 0.08689 0.09847 0.12595 Eigenvalues --- 0.15041 0.15468 0.15681 0.15942 0.15974 Eigenvalues --- 0.15992 0.16002 0.16004 0.16011 0.16016 Eigenvalues --- 0.16033 0.16103 0.16226 0.16981 0.18634 Eigenvalues --- 0.19237 0.19442 0.20824 0.21841 0.22036 Eigenvalues --- 0.22286 0.22649 0.23003 0.23396 0.23714 Eigenvalues --- 0.23994 0.24440 0.24662 0.24841 0.24988 Eigenvalues --- 0.25058 0.25213 0.25804 0.26234 0.26976 Eigenvalues --- 0.27186 0.28759 0.29379 0.30102 0.31234 Eigenvalues --- 0.32554 0.33457 0.34446 0.34493 0.34535 Eigenvalues --- 0.34679 0.34746 0.34830 0.34976 0.35353 Eigenvalues --- 0.35415 0.35442 0.35461 0.35500 0.35530 Eigenvalues --- 0.35720 0.35975 0.36150 0.36504 0.36776 Eigenvalues --- 0.39576 0.40691 0.41121 0.42113 0.42331 Eigenvalues --- 0.43191 0.44289 0.45332 0.45604 0.46490 Eigenvalues --- 0.46766 0.46887 0.47119 0.47476 0.47585 Eigenvalues --- 0.47936 0.48411 0.49201 0.51212 0.52235 Eigenvalues --- 0.52673 0.53874 0.54314 0.56501 0.59320 Eigenvalues --- 0.64368 0.67835 1.26273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.57266408D-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= 2.22306142D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26631 D6 -0.83813 -0.00000 0.00000 0.00001 0.00001 -0.83813 D7 -2.93648 0.00000 0.00000 0.00001 0.00001 -2.93647 D8 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 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0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.024010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977469 6.695200 2 9 0 -2.003129 10.812773 2.790483 3 9 0 2.382332 9.359609 -0.049472 4 8 0 1.084526 8.430860 4.470820 5 7 0 1.112614 11.208237 5.094551 6 7 0 2.114112 10.936111 5.958497 7 7 0 2.699048 12.629208 4.575605 8 7 0 -0.487527 7.380564 6.491539 9 7 0 3.764025 4.202896 11.977351 10 6 0 3.038407 11.812933 5.606710 11 6 0 1.479372 12.215152 4.279690 12 6 0 -0.110890 10.438694 5.110344 13 6 0 -0.054234 9.196524 4.177880 14 6 0 -1.351268 8.341299 4.376555 15 6 0 -1.364432 7.115305 3.453926 16 6 0 -1.472843 7.893725 5.807509 17 6 0 -2.182966 7.278229 8.052159 18 6 0 -0.862868 7.032153 7.771472 19 6 0 2.980637 4.685574 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109520 6.367885 10.064135 22 6 0 0.820628 5.792440 10.914125 23 6 0 2.016765 5.277908 10.392549 24 6 0 2.266466 5.349272 9.015130 25 6 0 1.326691 5.924096 8.173676 26 6 0 0.066390 9.648062 2.726278 27 6 0 1.183167 9.291828 1.968384 28 6 0 1.294973 9.718856 0.653791 29 6 0 0.327561 10.500700 0.041342 30 6 0 -0.791201 10.863457 0.784794 31 6 0 -0.900689 10.436256 2.098347 32 1 0 3.989766 11.868481 6.118740 33 1 0 0.834765 12.611496 3.507601 34 1 0 0.911036 7.992849 5.326940 35 1 0 -2.211547 8.973729 4.140464 36 1 0 -2.733152 7.070303 8.958605 37 1 0 -1.019396 6.782781 10.485356 38 1 0 0.631879 5.746142 11.981243 39 1 0 3.191861 4.952036 8.611902 40 1 0 1.515559 5.972990 7.107182 41 1 0 1.958832 8.682243 2.414586 42 1 0 0.449145 10.815760 -0.988882 43 1 0 -1.580380 11.473007 0.358541 44 1 0 -0.939874 11.090014 4.828551 45 1 0 -0.258186 10.114533 6.141987 46 1 0 -0.481614 6.497547 3.633679 47 1 0 -2.257026 6.511273 3.636151 48 1 0 -1.367285 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895250 5.611647 2.846691 0.000000 6 N 5.923749 5.196461 6.217154 3.090229 1.350354 7 N 7.629522 5.347576 5.672912 4.499310 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377569 9 N 9.350106 12.702325 13.158466 9.022383 10.172400 10 C 7.206463 5.860763 6.200131 4.067716 2.082461 11 C 6.598680 4.038838 5.264134 3.809632 1.346250 12 C 4.088243 3.016994 5.831319 2.422686 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716194 3.810428 5.599012 2.960093 5.057618 16 C 1.738015 4.231370 7.163479 2.935199 4.263671 17 C 1.715054 6.341181 9.529456 4.983077 5.920579 18 C 2.543572 6.356378 8.781546 4.079587 5.339299 19 C 8.190033 11.585163 12.257486 7.987351 9.171818 20 C 3.983392 7.641380 9.480794 4.757585 6.050834 21 C 4.700281 8.732056 10.837195 6.080032 7.044103 22 C 6.074745 9.958459 11.634607 6.967574 7.955097 23 C 6.765589 10.226715 11.217385 6.773261 8.003442 24 C 6.297204 9.318021 9.912782 5.616398 7.143514 25 C 4.981809 7.997852 8.974257 4.478131 6.119558 26 C 5.266008 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648241 3.667495 28 C 7.594473 4.079165 1.343870 4.033971 4.687415 29 C 7.840894 3.617635 2.352110 4.947475 5.162542 30 C 6.927193 2.343956 3.609553 4.798193 4.724128 31 C 5.606862 1.355061 4.068234 3.686640 3.691420 32 H 7.989814 6.935893 6.850192 4.793047 3.124563 33 H 6.787567 3.435594 5.061868 4.297428 2.136527 34 H 4.110212 4.783089 5.739212 0.977187 3.230071 35 H 2.843673 2.290845 6.229623 3.356775 4.117446 36 H 2.449403 7.251533 10.609173 6.046983 6.844219 37 H 4.424573 8.741833 11.366372 6.581589 7.293211 38 H 6.771749 10.820539 12.683033 7.988683 8.802960 39 H 7.122531 9.758334 9.751997 5.804450 7.472287 40 H 4.925500 7.378249 7.964809 3.630058 5.623243 41 H 6.562142 4.514155 2.590320 2.248489 3.778749 42 H 8.874428 4.505248 2.596166 5.991644 6.132078 43 H 7.368068 2.555185 4.509547 5.767774 5.454549 44 H 4.155996 2.315403 6.150323 3.361140 2.073027 45 H 3.492621 3.842518 6.773213 2.725881 2.042646 46 H 4.210568 4.652652 5.473499 2.625129 5.183273 47 H 3.465305 4.391187 6.574228 3.943026 5.961785 48 H 4.611166 3.470750 4.882386 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432211 0.000000 9 N 9.180685 11.266000 7.633309 0.000000 10 C 1.321701 1.358179 5.732454 9.951092 0.000000 11 C 2.203915 1.321597 5.668705 11.343274 2.086470 12 C 2.432576 3.602784 3.376642 10.052657 3.471741 13 C 3.301285 4.418379 2.972956 10.017342 4.295530 14 C 4.609171 5.901767 2.478350 10.053094 5.730164 15 C 5.742099 6.940689 3.172761 10.364939 6.788753 16 C 4.705864 6.430169 1.304637 8.894602 5.979288 17 C 6.019004 8.034518 2.306626 7.760896 7.335292 18 C 5.233562 7.363956 1.378586 6.863107 6.539266 19 C 8.245626 10.389557 6.487468 1.163013 9.101148 20 C 5.623008 7.863524 2.462836 5.393642 6.844603 21 C 6.532188 8.787274 3.732540 4.832382 7.708867 22 C 7.258698 9.510347 4.877774 3.510083 8.326676 23 C 7.189266 9.399147 5.090238 2.592327 8.164224 24 C 6.370164 8.537798 4.251958 3.511639 7.347934 25 C 5.536004 7.732271 2.870936 4.834363 6.648134 26 C 4.037261 4.386130 4.430074 11.353619 4.670807 27 C 4.414899 4.498178 5.186818 11.521175 4.799511 28 C 5.503872 5.081555 6.536376 12.835304 5.652975 29 C 6.196296 5.542025 7.211425 13.926232 6.328030 30 C 5.934082 5.447014 6.692510 13.798060 6.230431 31 C 4.923377 4.889167 5.367316 12.578117 5.451635 32 H 2.100731 2.150797 6.350318 9.650672 1.081825 33 H 3.232730 2.148604 6.165630 12.289092 3.146427 34 H 3.241766 5.025666 1.920198 8.168920 4.381440 35 H 5.086012 6.137249 3.322344 10.949205 6.145973 36 H 6.887749 8.923055 3.350449 7.716745 8.187712 37 H 6.896483 9.106740 4.073182 5.635864 8.097493 38 H 8.087413 10.319557 5.836202 3.491698 9.123157 39 H 6.634097 8.687551 4.891992 3.494972 7.491771 40 H 5.129358 7.219056 2.524409 5.648661 6.218956 41 H 4.202778 4.560313 4.929562 10.713064 4.599604 42 H 7.145116 6.270101 8.284601 14.927879 7.155450 43 H 6.730308 6.118327 7.453595 14.711013 6.999430 44 H 3.259954 3.959149 4.090252 10.984734 4.117629 45 H 2.517232 4.185974 2.765750 9.229144 3.746813 46 H 5.642998 6.971450 2.991173 9.638865 6.673584 47 H 6.639227 7.929337 3.469875 10.543115 7.748052 48 H 6.090172 6.953724 4.180072 11.327869 6.995307 11 12 13 14 15 11 C 0.000000 12 C 2.524822 0.000000 13 C 3.387393 1.554248 0.000000 14 C 4.798817 2.544809 1.566263 0.000000 15 C 5.897249 3.919184 2.563630 1.534430 0.000000 16 C 5.452022 2.969482 2.522980 1.504239 2.481339 17 C 7.212313 4.789187 4.818858 3.915598 4.673360 18 C 6.673988 4.387664 4.272270 3.671221 4.347377 19 C 10.380646 8.974901 8.933168 8.921608 9.263517 20 C 7.389528 5.369216 5.285665 4.934194 5.478726 21 C 8.377047 6.411828 6.530869 6.146940 6.769661 22 C 9.257479 7.492615 7.598037 7.345314 7.885368 23 C 9.261814 7.685202 7.633263 7.544548 7.934294 24 C 8.377603 6.841155 6.601968 6.599743 6.872357 25 C 7.400259 5.642007 5.346225 5.237601 5.562119 26 C 3.316558 2.517995 1.524987 2.537873 2.998596 27 C 3.738408 3.586335 2.534190 3.623003 3.665289 28 C 4.405977 4.728158 3.809513 4.770663 4.657431 29 C 4.714828 5.088307 4.354032 5.125968 5.096025 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113826 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221133 6.633467 7.639460 33 H 1.081077 2.860790 3.591884 4.875286 5.920090 34 H 4.387207 2.659588 1.923777 2.478441 3.075064 35 H 4.914173 2.738531 2.169111 1.093521 2.154688 36 H 8.130626 5.747297 5.878158 4.951789 5.672470 37 H 8.617703 6.563676 6.822166 6.313207 7.047740 38 H 10.093575 8.353502 8.559693 8.276412 8.864254 39 H 8.628647 7.298801 6.943584 7.075683 7.214170 40 H 6.852782 5.155116 4.629928 4.613449 4.790148 41 H 4.023673 3.825700 2.725092 3.862943 3.818325 42 H 5.547749 6.136479 5.437899 6.176759 6.059783 43 H 5.028744 5.080240 4.700942 5.099463 5.349543 44 H 2.723956 1.091256 2.189300 2.815845 4.227073 45 H 3.301493 1.091358 2.177625 2.730557 4.176700 46 H 6.078965 4.224999 2.786267 2.169697 1.092385 47 H 6.849018 4.712089 3.515158 2.172001 1.093063 48 H 5.880948 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718047 1.403015 22 C 5.979376 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453007 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297917 6.766873 27 C 4.873188 7.238629 6.555015 10.530687 7.372202 28 C 6.128027 8.531622 7.907973 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771503 32 H 6.762814 7.931655 7.047670 8.894237 7.142131 33 H 5.733411 7.629119 7.224378 11.296849 8.087429 34 H 2.433855 4.184537 3.169449 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648684 2.674499 3.408210 39 H 6.186891 5.883303 4.634008 2.675855 3.408422 40 H 3.782714 4.034319 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765559 6.905902 42 H 7.643511 10.058954 9.632282 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632543 9.877080 44 H 3.385066 5.144573 5.013277 9.890847 6.134811 45 H 2.553283 3.924049 3.538634 8.137552 4.486000 46 H 2.767199 4.798649 4.189570 8.574600 5.085537 47 H 2.690894 4.482726 4.394983 9.433022 5.580773 48 H 3.436289 5.707282 5.403939 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081604 9.037363 7.929035 6.717918 27 C 8.704118 9.612671 9.368725 8.147019 7.061718 28 C 10.087427 10.996190 10.727833 9.484148 8.423175 29 C 10.850234 11.858678 11.716589 10.527367 9.385011 30 C 10.333490 11.441877 11.462634 10.367931 9.136647 31 C 8.979497 10.111671 10.193816 9.151512 7.888626 32 H 7.913712 8.364056 8.099002 7.338864 6.830113 33 H 9.102884 10.067588 10.128236 9.226189 8.169184 34 H 5.111072 6.005548 5.852686 4.735867 3.543503 35 H 6.804324 8.074476 8.403945 7.546633 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084778 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255297 9.049234 8.674143 7.400711 6.416704 42 H 11.927484 12.924911 12.753910 11.544064 10.423576 43 H 11.064550 12.225140 12.328829 11.279845 10.015878 44 H 7.099248 8.258200 8.572069 7.795138 6.558497 45 H 5.426115 6.528218 6.829028 6.110363 4.919285 46 H 6.442518 7.429529 7.308334 6.150650 4.920405 47 H 6.778740 7.934581 8.089215 7.123598 5.811793 48 H 7.832748 8.935560 8.935736 7.822560 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641980 5.633968 6.461305 7.226157 7.233167 33 H 3.159559 3.675700 4.089424 4.089947 3.621199 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764715 4.042673 5.000779 5.057817 4.104751 36 H 7.302340 8.314801 9.602633 10.032605 9.217938 37 H 8.342186 9.147974 10.518390 11.167572 10.526391 38 H 10.059778 10.636407 12.022200 12.855336 12.392438 39 H 8.152410 8.185657 9.468489 10.604074 10.586468 40 H 5.899031 6.126371 7.465013 8.475706 8.319279 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324068 3.654136 4.734219 5.439199 5.222371 47 H 4.008189 4.727352 5.639127 5.959721 5.405588 48 H 2.666690 3.192149 3.927893 4.235057 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490869 0.000000 33 H 3.119209 4.162229 0.000000 34 H 4.435808 5.012589 4.964647 0.000000 35 H 2.833298 7.123866 4.786845 3.481433 0.000000 36 H 7.858161 8.734127 8.552678 5.226872 5.206686 37 H 9.148983 8.367999 9.279058 5.639157 6.817561 38 H 11.046155 9.117421 10.907651 7.028895 8.943165 39 H 9.447329 7.395250 9.501428 5.023911 8.084837 40 H 7.130738 6.469585 7.582231 2.759446 5.630025 41 H 3.369485 5.291272 4.230513 3.170954 4.522796 42 H 3.390732 8.010151 4.857132 6.933381 6.064862 43 H 2.136296 8.022644 4.128639 6.557716 4.576867 44 H 2.807659 5.154799 2.684989 3.642347 2.563060 45 H 4.106986 4.595865 3.790693 2.555959 3.020455 46 H 4.248093 7.417257 6.255328 2.653778 3.062839 47 H 4.428316 8.595658 6.840206 3.884643 2.513979 48 H 3.064998 7.890098 5.743603 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809946 10.094672 7.337679 5.436635 42 H 11.095403 12.250701 13.926900 11.579327 9.493993 43 H 9.730046 11.174315 13.144515 11.550555 9.240086 44 H 6.035831 7.110417 9.065780 8.310220 6.115983 45 H 4.829713 5.526742 7.346561 6.682416 4.607619 46 H 5.809674 6.878667 8.454957 6.376968 4.040926 47 H 5.372870 6.965419 8.864071 7.541862 5.154630 48 H 6.703384 8.112799 9.924997 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987246 4.531879 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494977 6.393852 6.057146 4.767439 4.407280 47 H 4.896814 6.873347 5.984930 4.911372 4.822661 48 H 3.556671 5.131634 4.543201 4.416433 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498266158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000022 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3595 1033. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 0.000000003 0.000000070 2 9 0.000000177 0.000000696 0.000000405 3 9 0.000000058 0.000000831 0.000000189 4 8 0.000000040 0.000000086 -0.000000255 5 7 0.000000021 -0.000000058 0.000000513 6 7 0.000000375 -0.000000322 0.000000607 7 7 0.000000198 -0.000000076 0.000000870 8 7 0.000000007 -0.000000106 -0.000000263 9 7 -0.000000481 -0.000001444 -0.000000788 10 6 0.000000303 -0.000000239 0.000000370 11 6 0.000000556 0.000000213 0.000000655 12 6 0.000000295 0.000000074 0.000000272 13 6 0.000000189 0.000000316 0.000000239 14 6 0.000000091 0.000000170 -0.000000065 15 6 -0.000000175 0.000000545 -0.000000220 16 6 -0.000000208 0.000000102 -0.000000196 17 6 -0.000000148 -0.000000169 -0.000000377 18 6 -0.000000307 -0.000000380 0.000000043 19 6 -0.000000257 -0.000001334 -0.000000577 20 6 -0.000000213 -0.000000515 -0.000000418 21 6 -0.000000257 -0.000000762 -0.000000457 22 6 -0.000000306 -0.000000983 -0.000000527 23 6 -0.000000346 -0.000001031 -0.000000496 24 6 -0.000000383 -0.000000767 -0.000000665 25 6 -0.000000235 -0.000000578 -0.000000448 26 6 0.000000169 0.000000520 0.000000194 27 6 0.000000221 0.000000481 0.000000061 28 6 0.000000065 0.000000819 0.000000113 29 6 0.000000286 0.000000958 0.000000399 30 6 0.000000291 0.000000905 0.000000424 31 6 0.000000042 0.000000801 0.000000126 32 1 0.000000248 -0.000000454 0.000000612 33 1 0.000000365 0.000000317 0.000000739 34 1 -0.000000122 -0.000000076 0.000000129 35 1 0.000000063 0.000000552 0.000000045 36 1 -0.000000112 -0.000000367 -0.000000314 37 1 -0.000000172 -0.000000766 -0.000000312 38 1 -0.000000292 -0.000001182 -0.000000469 39 1 -0.000000315 -0.000000840 -0.000000616 40 1 -0.000000227 -0.000000424 -0.000000467 41 1 0.000000011 0.000000409 0.000000085 42 1 0.000000256 0.000001126 0.000000445 43 1 0.000000295 0.000001074 0.000000524 44 1 0.000000204 0.000000234 0.000000415 45 1 0.000000076 -0.000000034 0.000000368 46 1 -0.000000123 0.000000420 -0.000000352 47 1 -0.000000155 0.000000548 -0.000000386 48 1 -0.000000070 0.000000707 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000051 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 120 DE= -3.96D-11 DEPred=-1.02D-11 R= 3.86D+00 Trust test= 3.86D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.19656956D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.007871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977462 6.695196 2 9 0 -2.003127 10.812771 2.790485 3 9 0 2.382339 9.359619 -0.049469 4 8 0 1.084527 8.430851 4.470817 5 7 0 1.112613 11.208234 5.094552 6 7 0 2.114127 10.936095 5.958477 7 7 0 2.699030 12.629226 4.575611 8 7 0 -0.487529 7.380559 6.491537 9 7 0 3.764024 4.202903 11.977354 10 6 0 3.038411 11.812930 5.606693 11 6 0 1.479352 12.215169 4.279707 12 6 0 -0.110888 10.438686 5.110348 13 6 0 -0.054231 9.196518 4.177880 14 6 0 -1.351267 8.341294 4.376552 15 6 0 -1.364430 7.115302 3.453921 16 6 0 -1.472844 7.893719 5.807506 17 6 0 -2.182969 7.278225 8.052156 18 6 0 -0.862870 7.032149 7.771471 19 6 0 2.980636 4.685579 11.266069 20 6 0 0.124825 6.437176 8.682566 21 6 0 -0.109512 6.367907 10.064137 22 6 0 0.820636 5.792464 10.914128 23 6 0 2.016764 5.277911 10.392551 24 6 0 2.266455 5.349253 9.015129 25 6 0 1.326680 5.924075 8.173673 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183171 9.291830 1.968385 28 6 0 1.294979 9.718863 0.653794 29 6 0 0.327567 10.500708 0.041346 30 6 0 -0.791196 10.863461 0.784797 31 6 0 -0.900686 10.436256 2.098349 32 1 0 3.989778 11.868473 6.118710 33 1 0 0.834730 12.611525 3.507637 34 1 0 0.911037 7.992842 5.326939 35 1 0 -2.211545 8.973726 4.140461 36 1 0 -2.733154 7.070297 8.958602 37 1 0 -1.019381 6.782819 10.485359 38 1 0 0.631895 5.746184 11.981248 39 1 0 3.191842 4.952001 8.611900 40 1 0 1.515541 5.972952 7.107177 41 1 0 1.958837 8.682245 2.414587 42 1 0 0.449152 10.815770 -0.988877 43 1 0 -1.580375 11.473011 0.358545 44 1 0 -0.939874 11.090003 4.828557 45 1 0 -0.258182 10.114523 6.141990 46 1 0 -0.481612 6.497545 3.633673 47 1 0 -2.257024 6.511269 3.636145 48 1 0 -1.367284 7.422574 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442847 3.895248 5.611643 2.846698 0.000000 6 N 5.923761 5.196457 6.217125 3.090220 1.350354 7 N 7.629522 5.347567 5.672918 4.499328 2.192085 8 N 2.556217 5.270190 7.411989 2.767269 4.377569 9 N 9.350106 12.702321 13.158467 9.022381 10.172394 10 C 7.206471 5.860755 6.200108 4.067719 2.082461 11 C 6.598675 4.038832 5.264154 3.809655 1.346250 12 C 4.088242 3.016997 5.831318 2.422687 1.445478 13 C 4.036573 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716196 3.810427 5.599016 2.960090 5.057618 16 C 1.738016 4.231369 7.163481 2.935199 4.263672 17 C 1.715054 6.341178 9.529458 4.983078 5.920578 18 C 2.543572 6.356375 8.781549 4.079587 5.339298 19 C 8.190032 11.585158 12.257488 7.987349 9.171813 20 C 3.983391 7.641376 9.480796 4.757583 6.050831 21 C 4.700281 8.732045 10.837190 6.080024 7.044084 22 C 6.074745 9.958449 11.634603 6.967567 7.955079 23 C 6.765588 10.226710 11.217387 6.773258 8.003437 24 C 6.297203 9.318023 9.912790 5.616402 7.143524 25 C 4.981808 7.997855 8.974266 4.478137 6.119570 26 C 5.266009 2.375624 3.626511 2.358306 3.022819 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594475 4.079165 1.343870 4.033972 4.687411 29 C 7.840896 3.617635 2.352110 4.947475 5.162537 30 C 6.927193 2.343956 3.609552 4.798194 4.724124 31 C 5.606862 1.355062 4.068234 3.686641 3.691417 32 H 7.989827 6.935885 6.850156 4.793045 3.124563 33 H 6.787555 3.435588 5.061916 4.297459 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230074 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449403 7.251532 10.609176 6.046983 6.844218 37 H 4.424573 8.741816 11.366362 6.581576 7.293180 38 H 6.771749 10.820525 12.683025 7.988673 8.802934 39 H 7.122530 9.758340 9.752011 5.804459 7.472308 40 H 4.925498 7.378259 7.964825 3.630074 5.623272 41 H 6.562145 4.514155 2.590321 2.248488 3.778747 42 H 8.874429 4.505248 2.596165 5.991644 6.132073 43 H 7.368068 2.555185 4.509546 5.767774 5.454545 44 H 4.155990 2.315406 6.150323 3.361141 2.073026 45 H 3.492622 3.842522 6.773212 2.725883 2.042647 46 H 4.210571 4.652650 5.473501 2.625123 5.183273 47 H 3.465307 4.391187 6.574233 3.943023 5.961786 48 H 4.611167 3.470748 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432218 0.000000 9 N 9.180681 11.266008 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951097 0.000000 11 C 2.203915 1.321597 5.668709 11.343276 2.086470 12 C 2.432577 3.602783 3.376637 10.052647 3.471741 13 C 3.301277 4.418385 2.972955 10.017338 4.295527 14 C 4.609169 5.901771 2.478349 10.053093 5.730164 15 C 5.742092 6.940695 3.172763 10.364942 6.788751 16 C 4.705870 6.430173 1.304637 8.894602 5.979295 17 C 6.019014 8.034519 2.306626 7.760896 7.335301 18 C 5.233569 7.363960 1.378587 6.863107 6.539274 19 C 8.245624 10.389564 6.487468 1.163013 9.101153 20 C 5.623011 7.863529 2.462835 5.393642 6.844611 21 C 6.532178 8.787260 3.732537 4.832382 7.708858 22 C 7.258687 9.510335 4.877772 3.510083 8.326668 23 C 7.189265 9.399154 5.090238 2.592327 8.164231 24 C 6.370175 8.537824 4.251959 3.511639 7.347957 25 C 5.536019 7.732299 2.870938 4.834363 6.648159 26 C 4.037245 4.386132 4.430074 11.353616 4.670796 27 C 4.414875 4.498185 5.186819 11.521174 4.799494 28 C 5.503846 5.081557 6.536378 12.835303 5.652954 29 C 6.196274 5.542021 7.211426 13.926230 6.328009 30 C 5.934066 5.447006 6.692510 13.798057 6.230414 31 C 4.923365 4.889162 5.367316 12.578114 5.451623 32 H 2.100731 2.150797 6.350326 9.650681 1.081825 33 H 3.232730 2.148603 6.165634 12.289093 3.146427 34 H 3.241759 5.025681 1.920199 8.168916 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887762 8.923055 3.350449 7.716744 8.187723 37 H 6.896464 9.106710 4.073177 5.635865 8.097472 38 H 8.087395 10.319533 5.836199 3.491699 9.123139 39 H 6.634117 8.687593 4.891994 3.494971 7.491806 40 H 5.129386 7.219104 2.524413 5.648661 6.218997 41 H 4.202751 4.560326 4.929565 10.713063 4.599588 42 H 7.145093 6.270096 8.284602 14.927878 7.155427 43 H 6.730295 6.118316 7.453594 14.711010 6.999414 44 H 3.259959 3.959143 4.090244 10.984721 4.117629 45 H 2.517242 4.185974 2.765744 9.229131 3.746819 46 H 5.642987 6.971459 2.991176 9.638870 6.673581 47 H 6.639223 7.929342 3.469876 10.543118 7.748052 48 H 6.090162 6.953730 4.180073 11.327873 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387403 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897258 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969480 2.522980 1.504239 2.481340 17 C 7.212308 4.789183 4.818858 3.915598 4.673363 18 C 6.673987 4.387658 4.272269 3.671221 4.347380 19 C 10.380647 8.974890 8.933163 8.921607 9.263520 20 C 7.389527 5.369207 5.285662 4.934194 5.478729 21 C 8.377028 6.411807 6.530859 6.146937 6.769666 22 C 9.257462 7.492595 7.598027 7.345312 7.885373 23 C 9.261815 7.685191 7.633258 7.544547 7.934297 24 C 8.377622 6.841155 6.601970 6.599744 6.872358 25 C 7.400280 5.642010 5.346229 5.237603 5.562118 26 C 3.316569 2.517995 1.524988 2.537874 2.998597 27 C 3.738427 3.586334 2.534190 3.623005 3.665292 28 C 4.405994 4.728158 3.809514 4.770665 4.657434 29 C 4.714837 5.088307 4.354032 5.125970 5.096027 30 C 4.381426 4.399277 3.851600 4.424444 4.636972 31 C 3.686113 3.113827 2.564739 3.127634 3.616817 32 H 3.131193 4.458312 5.221127 6.633466 7.639455 33 H 1.081077 2.860788 3.591901 4.875293 5.920107 34 H 4.387222 2.659585 1.923776 2.478442 3.075065 35 H 4.914169 2.738530 2.169111 1.093521 2.154688 36 H 8.130619 5.747293 5.878158 4.951790 5.672472 37 H 8.617668 6.563647 6.822151 6.313201 7.047746 38 H 10.093547 8.353477 8.559680 8.276408 8.864260 39 H 8.628681 7.298808 6.943591 7.075685 7.214170 40 H 6.852822 5.155131 4.629940 4.613453 4.790144 41 H 4.023695 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176761 6.059785 43 H 5.028741 5.080241 4.700942 5.099463 5.349543 44 H 2.723947 1.091256 2.189299 2.815840 4.227070 45 H 3.301490 1.091359 2.177626 2.730558 4.176700 46 H 6.078977 4.224997 2.786265 2.169696 1.092385 47 H 6.849025 4.712089 3.515158 2.172001 1.093063 48 H 5.880959 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297914 6.766871 27 C 4.873190 7.238631 6.555016 10.530686 7.372203 28 C 6.128029 8.531623 7.907974 11.865739 8.752137 29 C 6.579246 8.992234 8.555867 12.917000 9.551130 30 C 5.874658 8.222253 7.968544 12.737739 9.099771 31 C 4.533178 6.860410 6.616168 11.497044 7.771501 32 H 6.762822 7.931670 7.047683 8.894247 7.142143 33 H 5.733411 7.629106 7.224373 11.296849 8.087425 34 H 2.433857 4.184538 3.169449 7.105947 3.781330 35 H 2.119229 4.263438 4.332768 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829289 2.742232 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408421 40 H 3.782716 4.034315 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765559 6.905903 42 H 7.643512 10.058955 9.632283 13.934538 10.621398 43 H 6.520282 8.783565 8.671075 13.632539 9.877078 44 H 3.385060 5.144563 5.013267 9.890834 6.134800 45 H 2.553283 3.924044 3.538627 8.137539 4.485989 46 H 2.767200 4.798654 4.189574 8.574605 5.085542 47 H 2.690895 4.482730 4.394986 9.433025 5.580776 48 H 3.436289 5.707284 5.403942 10.242493 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039559 9.081596 9.037360 7.929039 6.717924 27 C 8.704111 9.612664 9.368724 8.147025 7.061726 28 C 10.087420 10.996184 10.727833 9.484154 8.423182 29 C 10.850227 11.858671 11.716588 10.527372 9.385017 30 C 10.333481 11.441869 11.462632 10.367935 9.136652 31 C 8.979487 10.111662 10.193813 9.151515 7.888631 32 H 7.913710 8.364054 8.099013 7.338891 6.830141 33 H 9.102860 10.067568 10.128235 9.226208 8.169205 34 H 5.111064 6.005541 5.852683 4.735870 3.543508 35 H 6.804320 8.074473 8.403944 7.546634 6.171403 36 H 2.932415 4.252806 5.275469 5.287843 4.290943 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255291 9.049229 8.674143 7.400718 6.416712 42 H 11.927477 12.924904 12.753909 11.544070 10.423582 43 H 11.064540 12.225130 12.328826 11.279848 10.015882 44 H 7.099225 8.258178 8.572056 7.795136 6.558497 45 H 5.426091 6.528196 6.829016 6.110361 4.919286 46 H 6.442525 7.429537 7.308339 6.150652 4.920406 47 H 6.778749 7.934590 8.089219 7.123596 5.811790 48 H 7.832752 8.935564 8.935739 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641964 5.633944 6.461275 7.226128 7.233145 33 H 3.159586 3.675742 4.089468 4.089981 3.621218 34 H 3.196343 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302341 8.314803 9.602634 10.032606 9.217937 37 H 8.342172 9.147962 10.518378 11.167559 10.526376 38 H 10.059766 10.636397 12.022191 12.855325 12.392426 39 H 8.152419 8.185668 9.468501 10.604085 10.586477 40 H 5.899044 6.126386 7.465028 8.475720 8.319291 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929832 4.987090 4.052829 45 H 3.462661 4.491470 5.717443 6.140855 5.435488 46 H 3.324068 3.654137 4.734220 5.439200 5.222371 47 H 4.008190 4.727355 5.639131 5.959724 5.405590 48 H 2.666692 3.192153 3.927898 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490854 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012590 4.964667 0.000000 35 H 2.833296 7.123864 4.786841 3.481434 0.000000 36 H 7.858160 8.734145 8.552662 5.226872 5.206688 37 H 9.148968 8.367984 9.279016 5.639145 6.817555 38 H 11.046143 9.117410 10.907619 7.028885 8.943160 39 H 9.447337 7.395288 9.501463 5.023918 8.084840 40 H 7.130750 6.469628 7.582272 2.759462 5.630029 41 H 3.369485 5.291247 4.230557 3.170955 4.522797 42 H 3.390732 8.010119 4.857164 6.933383 6.064862 43 H 2.136295 8.022624 4.128647 6.557717 4.576865 44 H 2.807660 5.154801 2.684973 3.642343 2.563055 45 H 4.106989 4.595873 3.790686 2.555956 3.020457 46 H 4.248092 7.417250 6.255350 2.653778 3.062839 47 H 4.428317 8.595656 6.840219 3.884644 2.513981 48 H 3.064998 7.890088 5.743624 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313147 0.000000 38 H 4.713090 2.457439 0.000000 39 H 6.301822 4.959450 4.305411 0.000000 40 H 4.762704 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809935 10.094664 7.337691 5.436652 42 H 11.095404 12.250688 13.926889 11.579338 9.494007 43 H 9.730045 11.174300 13.144502 11.550563 9.240097 44 H 6.035823 7.110384 9.065752 8.310225 6.115995 45 H 4.829710 5.526710 7.346533 6.682421 4.607634 46 H 5.809678 6.878676 8.454966 6.376968 4.040922 47 H 5.372873 6.965431 8.864082 7.541857 5.154619 48 H 6.703386 8.112803 9.925002 8.087717 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987248 4.531881 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494978 6.393853 6.057146 4.767434 4.407279 47 H 4.896818 6.873351 5.984931 4.911369 4.822662 48 H 3.556675 5.131637 4.543202 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497225449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000022 0.000000 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2642 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3463 3388. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000110 -0.000000193 2 9 0.000000228 0.000000685 0.000000398 3 9 0.000000126 0.000000791 0.000000164 4 8 -0.000000034 0.000000116 0.000000120 5 7 0.000000393 -0.000000115 0.000000475 6 7 0.000000071 -0.000000132 0.000000478 7 7 0.000000487 -0.000000097 0.000000760 8 7 -0.000000094 -0.000000123 -0.000000191 9 7 -0.000000415 -0.000001478 -0.000000731 10 6 0.000000294 -0.000000271 0.000000576 11 6 0.000000233 0.000000188 0.000000663 12 6 0.000000108 0.000000150 0.000000364 13 6 0.000000015 0.000000171 0.000000061 14 6 -0.000000028 0.000000432 -0.000000046 15 6 -0.000000096 0.000000494 -0.000000284 16 6 -0.000000076 0.000000084 -0.000000089 17 6 -0.000000149 -0.000000282 -0.000000165 18 6 -0.000000096 -0.000000248 -0.000000450 19 6 -0.000000423 -0.000001248 -0.000000694 20 6 -0.000000198 -0.000000573 -0.000000359 21 6 -0.000000216 -0.000000804 -0.000000313 22 6 -0.000000318 -0.000001009 -0.000000466 23 6 -0.000000290 -0.000001041 -0.000000607 24 6 -0.000000266 -0.000000825 -0.000000501 25 6 -0.000000250 -0.000000559 -0.000000484 26 6 0.000000091 0.000000526 0.000000184 27 6 0.000000020 0.000000579 0.000000190 28 6 0.000000196 0.000000749 0.000000235 29 6 0.000000179 0.000000971 0.000000348 30 6 0.000000217 0.000000946 0.000000415 31 6 0.000000295 0.000000644 0.000000404 32 1 0.000000292 -0.000000451 0.000000626 33 1 0.000000367 0.000000303 0.000000716 34 1 -0.000000005 0.000000008 -0.000000215 35 1 0.000000048 0.000000425 0.000000072 36 1 -0.000000185 -0.000000339 -0.000000272 37 1 -0.000000194 -0.000000787 -0.000000325 38 1 -0.000000297 -0.000001192 -0.000000499 39 1 -0.000000346 -0.000000808 -0.000000627 40 1 -0.000000239 -0.000000393 -0.000000435 41 1 0.000000047 0.000000393 0.000000026 42 1 0.000000248 0.000001149 0.000000390 43 1 0.000000299 0.000001085 0.000000505 44 1 0.000000254 0.000000226 0.000000481 45 1 0.000000172 -0.000000091 0.000000234 46 1 -0.000000184 0.000000389 -0.000000371 47 1 -0.000000163 0.000000562 -0.000000375 48 1 -0.000000078 0.000000690 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000027 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -2.59D-11 DEPred=-1.01D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.02193648D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 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0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 -0.00000 -0.00000 -3.11634 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.536918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977466 6.695198 2 9 0 -2.003129 10.812772 2.790484 3 9 0 2.382335 9.359613 -0.049471 4 8 0 1.084526 8.430856 4.470818 5 7 0 1.112614 11.208235 5.094552 6 7 0 2.114118 10.936104 5.958490 7 7 0 2.699041 12.629215 4.575608 8 7 0 -0.487528 7.380562 6.491538 9 7 0 3.764025 4.202900 11.977352 10 6 0 3.038409 11.812930 5.606703 11 6 0 1.479364 12.215159 4.279697 12 6 0 -0.110889 10.438690 5.110346 13 6 0 -0.054233 9.196521 4.177880 14 6 0 -1.351268 8.341296 4.376553 15 6 0 -1.364432 7.115304 3.453923 16 6 0 -1.472844 7.893722 5.807508 17 6 0 -2.182968 7.278227 8.052158 18 6 0 -0.862869 7.032151 7.771471 19 6 0 2.980637 4.685577 11.266067 20 6 0 0.124826 6.437177 8.682566 21 6 0 -0.109517 6.367893 10.064135 22 6 0 0.820631 5.792449 10.914126 23 6 0 2.016765 5.277910 10.392550 24 6 0 2.266462 5.349265 9.015130 25 6 0 1.326687 5.924088 8.173675 26 6 0 0.066391 9.648061 2.726278 27 6 0 1.183168 9.291829 1.968384 28 6 0 1.294976 9.718859 0.653792 29 6 0 0.327564 10.500703 0.041344 30 6 0 -0.791199 10.863459 0.784795 31 6 0 -0.900688 10.436256 2.098348 32 1 0 3.989772 11.868476 6.118727 33 1 0 0.834751 12.611508 3.507616 34 1 0 0.911036 7.992846 5.326940 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733153 7.070301 8.958604 37 1 0 -1.019391 6.782795 10.485357 38 1 0 0.631885 5.746159 11.981245 39 1 0 3.191854 4.952024 8.611901 40 1 0 1.515553 5.972976 7.107180 41 1 0 1.958834 8.682244 2.414586 42 1 0 0.449148 10.815765 -0.988880 43 1 0 -1.580378 11.473009 0.358543 44 1 0 -0.939874 11.090009 4.828554 45 1 0 -0.258184 10.114528 6.141988 46 1 0 -0.481613 6.497546 3.633676 47 1 0 -2.257026 6.511271 3.636148 48 1 0 -1.367285 7.422575 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246252 4.793737 0.000000 5 N 5.442847 3.895250 5.611645 2.846694 0.000000 6 N 5.923754 5.196460 6.217142 3.090225 1.350354 7 N 7.629522 5.347572 5.672914 4.499317 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702323 13.158466 9.022382 10.172396 10 C 7.206466 5.860760 6.200121 4.067717 2.082461 11 C 6.598678 4.038836 5.264142 3.809642 1.346250 12 C 4.088243 3.016996 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716195 3.810427 5.599014 2.960092 5.057618 16 C 1.738015 4.231369 7.163480 2.935199 4.263672 17 C 1.715054 6.341180 9.529457 4.983077 5.920579 18 C 2.543572 6.356376 8.781547 4.079587 5.339298 19 C 8.190032 11.585161 12.257487 7.987350 9.171814 20 C 3.983391 7.641378 9.480794 4.757584 6.050832 21 C 4.700281 8.732051 10.837193 6.080029 7.044095 22 C 6.074745 9.958455 11.634605 6.967571 7.955089 23 C 6.765589 10.226712 11.217386 6.773259 8.003439 24 C 6.297204 9.318022 9.912785 5.616399 7.143516 25 C 4.981809 7.997852 8.974260 4.478133 6.119562 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648241 3.667494 28 C 7.594474 4.079165 1.343870 4.033972 4.687413 29 C 7.840895 3.617635 2.352110 4.947475 5.162540 30 C 6.927193 2.343956 3.609552 4.798194 4.724127 31 C 5.606862 1.355061 4.068234 3.686640 3.691419 32 H 7.989819 6.935890 6.850176 4.793046 3.124562 33 H 6.787562 3.435592 5.061888 4.297441 2.136527 34 H 4.110212 4.783090 5.739213 0.977188 3.230072 35 H 2.843673 2.290844 6.229623 3.356775 4.117445 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741826 11.366369 6.581584 7.293199 38 H 6.771749 10.820534 12.683030 7.988679 8.802950 39 H 7.122531 9.758336 9.752002 5.804453 7.472294 40 H 4.925499 7.378253 7.964815 3.630064 5.623253 41 H 6.562143 4.514155 2.590321 2.248488 3.778748 42 H 8.874429 4.505248 2.596166 5.991644 6.132076 43 H 7.368068 2.555185 4.509547 5.767774 5.454548 44 H 4.155994 2.315405 6.150323 3.361141 2.073026 45 H 3.492622 3.842519 6.773212 2.725882 2.042647 46 H 4.210570 4.652651 5.473500 2.625126 5.183272 47 H 3.465306 4.391187 6.574231 3.943025 5.961785 48 H 4.611166 3.470749 4.882388 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432213 0.000000 9 N 9.180682 11.266002 7.633308 0.000000 10 C 1.321701 1.358178 5.732456 9.951093 0.000000 11 C 2.203915 1.321597 5.668706 11.343274 2.086470 12 C 2.432576 3.602784 3.376640 10.052652 3.471741 13 C 3.301282 4.418381 2.972955 10.017340 4.295529 14 C 4.609170 5.901769 2.478349 10.053093 5.730164 15 C 5.742096 6.940691 3.172762 10.364941 6.788752 16 C 4.705867 6.430171 1.304637 8.894602 5.979291 17 C 6.019008 8.034518 2.306626 7.760896 7.335295 18 C 5.233565 7.363957 1.378587 6.863107 6.539269 19 C 8.245624 10.389558 6.487468 1.163013 9.101148 20 C 5.623008 7.863525 2.462836 5.393642 6.844606 21 C 6.532184 8.787268 3.732539 4.832382 7.708863 22 C 7.258693 9.510342 4.877773 3.510083 8.326672 23 C 7.189264 9.399149 5.090238 2.592327 8.164225 24 C 6.370166 8.537807 4.251958 3.511639 7.347941 25 C 5.536008 7.732281 2.870937 4.834363 6.648142 26 C 4.037255 4.386130 4.430074 11.353618 4.670802 27 C 4.414889 4.498180 5.186818 11.521174 4.799503 28 C 5.503861 5.081555 6.536377 12.835303 5.652965 29 C 6.196287 5.542023 7.211426 13.926231 6.328021 30 C 5.934076 5.447011 6.692510 13.798059 6.230424 31 C 4.923373 4.889165 5.367316 12.578115 5.451630 32 H 2.100731 2.150797 6.350321 9.650674 1.081825 33 H 3.232730 2.148604 6.165631 12.289091 3.146427 34 H 3.241763 5.025672 1.920198 8.168918 4.381441 35 H 5.086012 6.137248 3.322344 10.949205 6.145971 36 H 6.887754 8.923055 3.350449 7.716745 8.187717 37 H 6.896476 9.106728 4.073180 5.635865 8.097485 38 H 8.087405 10.319547 5.836201 3.491699 9.123150 39 H 6.634103 8.687566 4.891993 3.494972 7.491782 40 H 5.129367 7.219074 2.524410 5.648661 6.218970 41 H 4.202766 4.560318 4.929563 10.713063 4.599596 42 H 7.145107 6.270099 8.284602 14.927878 7.155440 43 H 6.730303 6.118323 7.453595 14.711011 6.999423 44 H 3.259956 3.959146 4.090248 10.984728 4.117629 45 H 2.517236 4.185974 2.765747 9.229138 3.746816 46 H 5.642994 6.971453 2.991175 9.638868 6.673583 47 H 6.639225 7.929339 3.469876 10.543117 7.748052 48 H 6.090169 6.953727 4.180073 11.327871 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387397 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897253 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212311 4.789185 4.818858 3.915598 4.673361 18 C 6.673987 4.387661 4.272269 3.671221 4.347379 19 C 10.380645 8.974896 8.933165 8.921608 9.263519 20 C 7.389527 5.369212 5.285664 4.934194 5.478727 21 C 8.377039 6.411819 6.530865 6.146939 6.769663 22 C 9.257471 7.492607 7.598033 7.345313 7.885370 23 C 9.261814 7.685197 7.633260 7.544548 7.934296 24 C 8.377609 6.841154 6.601968 6.599743 6.872358 25 C 7.400266 5.642007 5.346226 5.237601 5.562119 26 C 3.316563 2.517995 1.524987 2.537873 2.998596 27 C 3.738416 3.586335 2.534190 3.623004 3.665290 28 C 4.405984 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125969 5.096026 30 C 4.381425 4.399276 3.851600 4.424444 4.636971 31 C 3.686113 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221130 6.633466 7.639458 33 H 1.081077 2.860789 3.591892 4.875289 5.920097 34 H 4.387213 2.659586 1.923776 2.478442 3.075065 35 H 4.914171 2.738530 2.169110 1.093521 2.154688 36 H 8.130623 5.747296 5.878158 4.951790 5.672471 37 H 8.617689 6.563665 6.822160 6.313205 7.047743 38 H 10.093563 8.353492 8.559688 8.276410 8.864257 39 H 8.628659 7.298802 6.943586 7.075684 7.214171 40 H 6.852796 5.155121 4.629932 4.613451 4.790147 41 H 4.023682 3.825699 2.725091 3.862944 3.818326 42 H 5.547752 6.136479 5.437899 6.176760 6.059784 43 H 5.028743 5.080240 4.700942 5.099463 5.349543 44 H 2.723952 1.091256 2.189300 2.815843 4.227072 45 H 3.301492 1.091359 2.177626 2.730557 4.176700 46 H 6.078970 4.224998 2.786266 2.169696 1.092385 47 H 6.849021 4.712089 3.515158 2.172001 1.093063 48 H 5.880953 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297916 6.766872 27 C 4.873189 7.238630 6.555016 10.530686 7.372202 28 C 6.128028 8.531623 7.907973 11.865739 8.752137 29 C 6.579245 8.992234 8.555867 12.917001 9.551130 30 C 5.874658 8.222254 7.968544 12.737740 9.099772 31 C 4.533178 6.860411 6.616168 11.497046 7.771502 32 H 6.762817 7.931661 7.047675 8.894239 7.142135 33 H 5.733411 7.629114 7.224375 11.296848 8.087427 34 H 2.433856 4.184537 3.169449 7.105949 3.781331 35 H 2.119229 4.263437 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829291 2.742230 2.729808 4.583454 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675855 3.408422 40 H 3.782715 4.034317 2.687010 4.593496 2.152080 41 H 4.889795 7.134984 6.275430 9.765559 6.905902 42 H 7.643512 10.058955 9.632283 13.934538 10.621398 43 H 6.520282 8.783566 8.671076 13.632541 9.877079 44 H 3.385064 5.144569 5.013273 9.890841 6.134806 45 H 2.553283 3.924047 3.538631 8.137546 4.485995 46 H 2.767199 4.798651 4.189572 8.574602 5.085539 47 H 2.690895 4.482728 4.394984 9.433024 5.580774 48 H 3.436289 5.707283 5.403940 10.242491 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039564 9.081601 9.037361 7.929036 6.717920 27 C 8.704115 9.612668 9.368724 8.147021 7.061721 28 C 10.087424 10.996188 10.727833 9.484150 8.423177 29 C 10.850231 11.858675 11.716589 10.527368 9.385013 30 C 10.333487 11.441873 11.462633 10.367932 9.136649 31 C 8.979493 10.111667 10.193814 9.151512 7.888628 32 H 7.913711 8.364054 8.099005 7.338873 6.830122 33 H 9.102874 10.067579 10.128235 9.226195 8.169191 34 H 5.111069 6.005545 5.852685 4.735868 3.543504 35 H 6.804322 8.074475 8.403944 7.546633 6.171402 36 H 2.932413 4.252805 5.275470 5.287846 4.290946 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255295 9.049232 8.674142 7.400713 6.416707 42 H 11.927481 12.924908 12.753909 11.544066 10.423578 43 H 11.064546 12.225136 12.328828 11.279846 10.015879 44 H 7.099238 8.258190 8.572063 7.795136 6.558496 45 H 5.426105 6.528209 6.829022 6.110361 4.919284 46 H 6.442521 7.429533 7.308337 6.150652 4.920406 47 H 6.778744 7.934585 8.089217 7.123598 5.811792 48 H 7.832749 8.935562 8.935738 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641973 5.633957 6.461292 7.226144 7.233158 33 H 3.159570 3.675718 4.089442 4.089961 3.621208 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217937 37 H 8.342181 9.147969 10.518385 11.167567 10.526385 38 H 10.059773 10.636403 12.022197 12.855332 12.392433 39 H 8.152413 8.185661 9.468493 10.604078 10.586471 40 H 5.899036 6.126376 7.465019 8.475711 8.319283 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929832 4.987089 4.052828 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654136 4.734219 5.439199 5.222371 47 H 4.008189 4.727354 5.639129 5.959722 5.405589 48 H 2.666691 3.192151 3.927896 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490863 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012589 4.964655 0.000000 35 H 2.833297 7.123864 4.786843 3.481434 0.000000 36 H 7.858160 8.734134 8.552671 5.226872 5.206687 37 H 9.148977 8.367993 9.279041 5.639153 6.817559 38 H 11.046150 9.117416 10.907638 7.028891 8.943163 39 H 9.447332 7.395262 9.501440 5.023913 8.084838 40 H 7.130742 6.469600 7.582247 2.759451 5.630026 41 H 3.369485 5.291261 4.230531 3.170954 4.522796 42 H 3.390732 8.010137 4.857145 6.933382 6.064862 43 H 2.136296 8.022636 4.128643 6.557717 4.576866 44 H 2.807660 5.154800 2.684982 3.642345 2.563058 45 H 4.106987 4.595868 3.790690 2.555957 3.020456 46 H 4.248092 7.417254 6.255337 2.653778 3.062839 47 H 4.428316 8.595657 6.840212 3.884644 2.513980 48 H 3.064998 7.890094 5.743612 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313140 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301826 4.959450 4.305411 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809941 10.094669 7.337683 5.436641 42 H 11.095403 12.250697 13.926896 11.579330 9.493998 43 H 9.730045 11.174309 13.144509 11.550557 9.240090 44 H 6.035828 7.110404 9.065768 8.310220 6.115986 45 H 4.829712 5.526729 7.346550 6.682416 4.607624 46 H 5.809676 6.878671 8.454961 6.376969 4.040925 47 H 5.372871 6.965424 8.864076 7.541861 5.154626 48 H 6.703385 8.112801 9.924999 8.087717 5.702604 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987247 4.531880 0.000000 45 H 4.567289 7.200092 6.086206 1.772392 0.000000 46 H 3.494977 6.393852 6.057146 4.767437 4.407280 47 H 4.896816 6.873349 5.984930 4.911370 4.822661 48 H 3.556673 5.131636 4.543201 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497988160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000013 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2607 479. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000050 -0.000000073 2 9 0.000000210 0.000000687 0.000000392 3 9 0.000000110 0.000000806 0.000000163 4 8 0.000000020 0.000000104 -0.000000088 5 7 0.000000153 0.000000026 0.000000539 6 7 0.000000278 -0.000000323 0.000000401 7 7 0.000000348 -0.000000041 0.000000803 8 7 -0.000000110 -0.000000112 -0.000000212 9 7 -0.000000465 -0.000001446 -0.000000779 10 6 0.000000291 -0.000000222 0.000000569 11 6 0.000000381 0.000000078 0.000000650 12 6 0.000000209 0.000000087 0.000000321 13 6 0.000000099 0.000000311 0.000000139 14 6 0.000000007 0.000000281 -0.000000053 15 6 -0.000000120 0.000000521 -0.000000248 16 6 -0.000000055 0.000000110 -0.000000141 17 6 -0.000000113 -0.000000215 -0.000000285 18 6 -0.000000179 -0.000000337 -0.000000175 19 6 -0.000000201 -0.000001382 -0.000000506 20 6 -0.000000211 -0.000000551 -0.000000371 21 6 -0.000000242 -0.000000755 -0.000000472 22 6 -0.000000365 -0.000000969 -0.000000462 23 6 -0.000000392 -0.000000994 -0.000000589 24 6 -0.000000319 -0.000000790 -0.000000693 25 6 -0.000000296 -0.000000558 -0.000000453 26 6 0.000000132 0.000000507 0.000000205 27 6 0.000000132 0.000000530 0.000000117 28 6 0.000000103 0.000000791 0.000000210 29 6 0.000000238 0.000000963 0.000000359 30 6 0.000000255 0.000000928 0.000000409 31 6 0.000000153 0.000000740 0.000000282 32 1 0.000000289 -0.000000446 0.000000620 33 1 0.000000370 0.000000315 0.000000742 34 1 -0.000000072 -0.000000047 -0.000000015 35 1 0.000000050 0.000000486 0.000000057 36 1 -0.000000135 -0.000000358 -0.000000293 37 1 -0.000000173 -0.000000771 -0.000000315 38 1 -0.000000277 -0.000001189 -0.000000465 39 1 -0.000000316 -0.000000841 -0.000000608 40 1 -0.000000236 -0.000000414 -0.000000444 41 1 0.000000030 0.000000401 0.000000049 42 1 0.000000251 0.000001137 0.000000421 43 1 0.000000298 0.000001079 0.000000516 44 1 0.000000224 0.000000223 0.000000433 45 1 0.000000117 -0.000000057 0.000000305 46 1 -0.000000158 0.000000404 -0.000000365 47 1 -0.000000167 0.000000552 -0.000000380 48 1 -0.000000075 0.000000700 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000028 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 1.14D-11 DEPred=-3.54D-12 R=-3.21D+00 Trust test=-3.21D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.22634072D-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= 2.25815735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 -0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 -0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00001 0.00001 -1.56632 D15 2.57043 0.00000 0.00000 0.00002 0.00002 2.57044 D16 0.53113 0.00000 0.00000 0.00002 0.00002 0.53114 D17 1.54005 0.00000 0.00000 0.00001 0.00001 1.54006 D18 -0.60638 0.00000 0.00000 0.00002 0.00002 -0.60636 D19 -2.64568 0.00000 0.00000 0.00002 0.00002 -2.64566 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 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0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11634 0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.655008D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977461 6.695195 2 9 0 -2.003127 10.812771 2.790486 3 9 0 2.382339 9.359621 -0.049469 4 8 0 1.084527 8.430851 4.470816 5 7 0 1.112612 11.208233 5.094553 6 7 0 2.114127 10.936093 5.958477 7 7 0 2.699029 12.629227 4.575613 8 7 0 -0.487529 7.380558 6.491536 9 7 0 3.764024 4.202904 11.977355 10 6 0 3.038410 11.812929 5.606694 11 6 0 1.479350 12.215169 4.279709 12 6 0 -0.110888 10.438684 5.110348 13 6 0 -0.054231 9.196517 4.177880 14 6 0 -1.351267 8.341293 4.376551 15 6 0 -1.364430 7.115302 3.453920 16 6 0 -1.472844 7.893717 5.807505 17 6 0 -2.182968 7.278224 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980636 4.685580 11.266069 20 6 0 0.124825 6.437176 8.682566 21 6 0 -0.109510 6.367911 10.064137 22 6 0 0.820638 5.792469 10.914129 23 6 0 2.016764 5.277912 10.392551 24 6 0 2.266453 5.349249 9.015129 25 6 0 1.326679 5.924071 8.173672 26 6 0 0.066394 9.648061 2.726279 27 6 0 1.183171 9.291831 1.968385 28 6 0 1.294979 9.718864 0.653794 29 6 0 0.327567 10.500709 0.041346 30 6 0 -0.791196 10.863462 0.784798 31 6 0 -0.900686 10.436256 2.098350 32 1 0 3.989777 11.868472 6.118709 33 1 0 0.834728 12.611527 3.507640 34 1 0 0.911037 7.992841 5.326938 35 1 0 -2.211545 8.973725 4.140460 36 1 0 -2.733153 7.070297 8.958602 37 1 0 -1.019377 6.782828 10.485359 38 1 0 0.631898 5.746193 11.981249 39 1 0 3.191839 4.951993 8.611899 40 1 0 1.515538 5.972944 7.107176 41 1 0 1.958837 8.682246 2.414587 42 1 0 0.449152 10.815773 -0.988876 43 1 0 -1.580375 11.473013 0.358546 44 1 0 -0.939875 11.090002 4.828558 45 1 0 -0.258182 10.114521 6.141990 46 1 0 -0.481611 6.497544 3.633672 47 1 0 -2.257023 6.511268 3.636143 48 1 0 -1.367283 7.422573 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442846 3.895247 5.611643 2.846698 0.000000 6 N 5.923761 5.196456 6.217123 3.090219 1.350354 7 N 7.629521 5.347566 5.672918 4.499329 2.192085 8 N 2.556217 5.270189 7.411989 2.767269 4.377569 9 N 9.350106 12.702320 13.158468 9.022381 10.172393 10 C 7.206471 5.860755 6.200107 4.067719 2.082461 11 C 6.598674 4.038831 5.264155 3.809656 1.346250 12 C 4.088241 3.016997 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008111 5.879325 2.439262 3.847802 15 C 3.716196 3.810427 5.599016 2.960090 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263672 17 C 1.715054 6.341178 9.529458 4.983078 5.920577 18 C 2.543572 6.356374 8.781549 4.079587 5.339297 19 C 8.190032 11.585158 12.257489 7.987349 9.171812 20 C 3.983391 7.641375 9.480796 4.757583 6.050830 21 C 4.700281 8.732042 10.837189 6.080023 7.044080 22 C 6.074745 9.958447 11.634602 6.967566 7.955075 23 C 6.765588 10.226710 11.217388 6.773259 8.003436 24 C 6.297203 9.318024 9.912792 5.616404 7.143526 25 C 4.981808 7.997856 8.974268 4.478139 6.119573 26 C 5.266008 2.375624 3.626511 2.358306 3.022819 27 C 6.424586 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033972 4.687411 29 C 7.840895 3.617635 2.352110 4.947475 5.162537 30 C 6.927193 2.343956 3.609552 4.798194 4.724124 31 C 5.606861 1.355062 4.068234 3.686641 3.691416 32 H 7.989827 6.935884 6.850155 4.793044 3.124562 33 H 6.787553 3.435587 5.061919 4.297461 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230075 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449404 7.251531 10.609176 6.046983 6.844216 37 H 4.424573 8.741812 11.366360 6.581574 7.293174 38 H 6.771749 10.820523 12.683024 7.988671 8.802929 39 H 7.122530 9.758342 9.752014 5.804462 7.472312 40 H 4.925498 7.378262 7.964829 3.630078 5.623278 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874429 4.505248 2.596165 5.991644 6.132073 43 H 7.368067 2.555185 4.509546 5.767774 5.454544 44 H 4.155988 2.315406 6.150323 3.361141 2.073026 45 H 3.492622 3.842522 6.773212 2.725882 2.042647 46 H 4.210571 4.652651 5.473502 2.625123 5.183273 47 H 3.465308 4.391187 6.574233 3.943023 5.961786 48 H 4.611167 3.470749 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432218 0.000000 9 N 9.180680 11.266007 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951097 0.000000 11 C 2.203915 1.321597 5.668709 11.343275 2.086470 12 C 2.432577 3.602784 3.376637 10.052646 3.471741 13 C 3.301277 4.418385 2.972955 10.017338 4.295527 14 C 4.609169 5.901771 2.478349 10.053093 5.730164 15 C 5.742091 6.940696 3.172763 10.364943 6.788751 16 C 4.705869 6.430173 1.304637 8.894602 5.979295 17 C 6.019014 8.034517 2.306626 7.760896 7.335300 18 C 5.233568 7.363960 1.378587 6.863107 6.539274 19 C 8.245623 10.389564 6.487468 1.163013 9.101152 20 C 5.623010 7.863528 2.462835 5.393642 6.844610 21 C 6.532174 8.787255 3.732537 4.832383 7.708854 22 C 7.258683 9.510331 4.877772 3.510084 8.326664 23 C 7.189264 9.399153 5.090238 2.592328 8.164230 24 C 6.370177 8.537828 4.251959 3.511639 7.347960 25 C 5.536022 7.732302 2.870938 4.834363 6.648162 26 C 4.037245 4.386132 4.430074 11.353617 4.670795 27 C 4.414874 4.498185 5.186819 11.521174 4.799493 28 C 5.503845 5.081558 6.536378 12.835304 5.652953 29 C 6.196272 5.542021 7.211426 13.926230 6.328008 30 C 5.934065 5.447006 6.692510 13.798058 6.230413 31 C 4.923365 4.889162 5.367315 12.578114 5.451622 32 H 2.100731 2.150797 6.350326 9.650680 1.081825 33 H 3.232730 2.148603 6.165634 12.289093 3.146427 34 H 3.241759 5.025682 1.920199 8.168916 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887761 8.923054 3.350449 7.716743 8.187722 37 H 6.896457 9.106702 4.073177 5.635866 8.097465 38 H 8.087389 10.319527 5.836199 3.491699 9.123133 39 H 6.634121 8.687599 4.891995 3.494971 7.491812 40 H 5.129393 7.219111 2.524414 5.648661 6.219004 41 H 4.202749 4.560327 4.929565 10.713064 4.599587 42 H 7.145092 6.270096 8.284602 14.927879 7.155426 43 H 6.730294 6.118315 7.453594 14.711010 6.999413 44 H 3.259959 3.959143 4.090243 10.984720 4.117629 45 H 2.517242 4.185974 2.765743 9.229129 3.746819 46 H 5.642987 6.971460 2.991176 9.638871 6.673581 47 H 6.639222 7.929343 3.469877 10.543120 7.748051 48 H 6.090162 6.953730 4.180073 11.327873 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387403 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897259 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969480 2.522980 1.504239 2.481340 17 C 7.212306 4.789181 4.818857 3.915598 4.673363 18 C 6.673986 4.387657 4.272268 3.671221 4.347380 19 C 10.380646 8.974889 8.933163 8.921608 9.263521 20 C 7.389526 5.369206 5.285662 4.934194 5.478729 21 C 8.377023 6.411803 6.530857 6.146936 6.769666 22 C 9.257458 7.492592 7.598026 7.345311 7.885374 23 C 9.261814 7.685190 7.633258 7.544547 7.934297 24 C 8.377625 6.841156 6.601972 6.599745 6.872357 25 C 7.400283 5.642011 5.346230 5.237603 5.562118 26 C 3.316570 2.517995 1.524988 2.537874 2.998597 27 C 3.738428 3.586334 2.534190 3.623005 3.665292 28 C 4.405995 4.728158 3.809514 4.770665 4.657434 29 C 4.714838 5.088307 4.354032 5.125970 5.096027 30 C 4.381426 4.399277 3.851600 4.424444 4.636972 31 C 3.686113 3.113827 2.564739 3.127634 3.616817 32 H 3.131193 4.458312 5.221127 6.633466 7.639455 33 H 1.081077 2.860788 3.591903 4.875294 5.920108 34 H 4.387223 2.659585 1.923776 2.478442 3.075065 35 H 4.914170 2.738531 2.169111 1.093521 2.154688 36 H 8.130617 5.747292 5.878158 4.951790 5.672473 37 H 8.617660 6.563641 6.822148 6.313200 7.047747 38 H 10.093541 8.353472 8.559678 8.276408 8.864261 39 H 8.628686 7.298811 6.943593 7.075686 7.214169 40 H 6.852829 5.155135 4.629943 4.613454 4.790143 41 H 4.023697 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136479 5.437900 6.176761 6.059786 43 H 5.028741 5.080241 4.700942 5.099463 5.349544 44 H 2.723947 1.091256 2.189299 2.815840 4.227070 45 H 3.301490 1.091359 2.177626 2.730558 4.176700 46 H 6.078978 4.224997 2.786265 2.169696 1.092385 47 H 6.849026 4.712089 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238631 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865739 8.752137 29 C 6.579246 8.992234 8.555867 12.917001 9.551130 30 C 5.874658 8.222253 7.968543 12.737739 9.099771 31 C 4.533178 6.860410 6.616167 11.497044 7.771500 32 H 6.762822 7.931669 7.047682 8.894246 7.142142 33 H 5.733411 7.629105 7.224372 11.296849 8.087424 34 H 2.433857 4.184538 3.169449 7.105948 3.781330 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034315 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058955 9.632283 13.934539 10.621398 43 H 6.520282 8.783564 8.671074 13.632540 9.877078 44 H 3.385060 5.144561 5.013266 9.890833 6.134798 45 H 2.553283 3.924043 3.538625 8.137538 4.485987 46 H 2.767200 4.798654 4.189574 8.574605 5.085542 47 H 2.690895 4.482731 4.394987 9.433026 5.580777 48 H 3.436289 5.707285 5.403942 10.242493 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081595 9.037360 7.929040 6.717925 27 C 8.704110 9.612663 9.368725 8.147027 7.061727 28 C 10.087419 10.996183 10.727834 9.484156 8.423184 29 C 10.850225 11.858670 11.716588 10.527374 9.385019 30 C 10.333480 11.441867 11.462632 10.367936 9.136654 31 C 8.979485 10.111661 10.193812 9.151516 7.888632 32 H 7.913705 8.364049 8.099012 7.338894 6.830145 33 H 9.102856 10.067564 10.128234 9.226210 8.169208 34 H 5.111063 6.005540 5.852684 4.735872 3.543510 35 H 6.804319 8.074473 8.403944 7.546634 6.171403 36 H 2.932415 4.252807 5.275469 5.287842 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674143 7.400720 6.416714 42 H 11.927476 12.924903 12.753909 11.544071 10.423584 43 H 11.064538 12.225129 12.328826 11.279849 10.015883 44 H 7.099220 8.258174 8.572055 7.795137 6.558498 45 H 5.426087 6.528192 6.829014 6.110362 4.919287 46 H 6.442526 7.429538 7.308340 6.150652 4.920405 47 H 6.778751 7.934592 8.089220 7.123596 5.811789 48 H 7.832752 8.935565 8.935740 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641963 5.633942 6.461273 7.226126 7.233144 33 H 3.159588 3.675745 4.089470 4.089983 3.621220 34 H 3.196343 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342169 9.147959 10.518375 11.167556 10.526373 38 H 10.059764 10.636395 12.022189 12.855323 12.392423 39 H 8.152422 8.185672 9.468504 10.604088 10.586479 40 H 5.899048 6.126390 7.465032 8.475723 8.319294 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929832 4.987091 4.052829 45 H 3.462661 4.491469 5.717443 6.140855 5.435488 46 H 3.324068 3.654138 4.734221 5.439201 5.222372 47 H 4.008190 4.727355 5.639131 5.959724 5.405591 48 H 2.666692 3.192153 3.927898 4.235061 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490853 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012590 4.964669 0.000000 35 H 2.833296 7.123864 4.786841 3.481434 0.000000 36 H 7.858160 8.734144 8.552660 5.226872 5.206688 37 H 9.148965 8.367977 9.279009 5.639143 6.817553 38 H 11.046140 9.117403 10.907613 7.028883 8.943160 39 H 9.447340 7.395294 9.501468 5.023921 8.084841 40 H 7.130753 6.469635 7.582279 2.759466 5.630030 41 H 3.369485 5.291246 4.230560 3.170955 4.522796 42 H 3.390732 8.010117 4.857166 6.933383 6.064862 43 H 2.136295 8.022622 4.128648 6.557717 4.576865 44 H 2.807661 5.154801 2.684973 3.642343 2.563056 45 H 4.106989 4.595873 3.790686 2.555955 3.020458 46 H 4.248093 7.417250 6.255352 2.653778 3.062839 47 H 4.428317 8.595655 6.840220 3.884644 2.513981 48 H 3.064999 7.890087 5.743626 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305412 0.000000 40 H 4.762703 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809933 10.094662 7.337694 5.436656 42 H 11.095403 12.250686 13.926887 11.579341 9.494010 43 H 9.730044 11.174296 13.144499 11.550566 9.240100 44 H 6.035821 7.110377 9.065746 8.310227 6.115998 45 H 4.829708 5.526703 7.346528 6.682423 4.607637 46 H 5.809679 6.878677 8.454968 6.376967 4.040921 47 H 5.372874 6.965434 8.864085 7.541856 5.154617 48 H 6.703387 8.112803 9.925003 8.087717 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987248 4.531881 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494979 6.393854 6.057147 4.767435 4.407279 47 H 4.896818 6.873351 5.984932 4.911369 4.822662 48 H 3.556674 5.131638 4.543203 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497459072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000016 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3148 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2029 1038. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000031 0.000000102 -0.000000186 2 9 0.000000243 0.000000679 0.000000391 3 9 0.000000112 0.000000796 0.000000172 4 8 -0.000000021 0.000000117 0.000000074 5 7 0.000000395 0.000000016 0.000000403 6 7 0.000000094 -0.000000207 0.000000501 7 7 0.000000347 -0.000000065 0.000000668 8 7 -0.000000084 -0.000000134 -0.000000154 9 7 -0.000000395 -0.000001490 -0.000000713 10 6 0.000000317 -0.000000299 0.000000637 11 6 0.000000273 0.000000144 0.000000681 12 6 0.000000124 0.000000132 0.000000355 13 6 0.000000035 0.000000184 0.000000103 14 6 -0.000000022 0.000000405 -0.000000042 15 6 -0.000000104 0.000000500 -0.000000280 16 6 -0.000000124 0.000000116 -0.000000130 17 6 -0.000000109 -0.000000271 -0.000000191 18 6 -0.000000107 -0.000000281 -0.000000364 19 6 -0.000000511 -0.000001193 -0.000000774 20 6 -0.000000202 -0.000000562 -0.000000400 21 6 -0.000000199 -0.000000805 -0.000000338 22 6 -0.000000253 -0.000001038 -0.000000477 23 6 -0.000000279 -0.000001049 -0.000000597 24 6 -0.000000286 -0.000000824 -0.000000457 25 6 -0.000000251 -0.000000567 -0.000000437 26 6 0.000000100 0.000000513 0.000000208 27 6 0.000000071 0.000000560 0.000000160 28 6 0.000000186 0.000000758 0.000000215 29 6 0.000000188 0.000000969 0.000000353 30 6 0.000000229 0.000000943 0.000000406 31 6 0.000000210 0.000000695 0.000000378 32 1 0.000000312 -0.000000444 0.000000636 33 1 0.000000405 0.000000284 0.000000757 34 1 -0.000000023 0.000000000 -0.000000178 35 1 0.000000048 0.000000439 0.000000068 36 1 -0.000000182 -0.000000342 -0.000000279 37 1 -0.000000203 -0.000000785 -0.000000317 38 1 -0.000000299 -0.000001193 -0.000000512 39 1 -0.000000358 -0.000000801 -0.000000620 40 1 -0.000000234 -0.000000394 -0.000000444 41 1 0.000000043 0.000000394 0.000000032 42 1 0.000000248 0.000001145 0.000000402 43 1 0.000000305 0.000001080 0.000000510 44 1 0.000000246 0.000000225 0.000000473 45 1 0.000000158 -0.000000093 0.000000253 46 1 -0.000000173 0.000000388 -0.000000369 47 1 -0.000000165 0.000000561 -0.000000375 48 1 -0.000000077 0.000000694 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000023 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 4.41D-11 DEPred=-4.66D-12 R=-9.48D+00 Trust test=-9.48D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.25343392D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.935491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977466 6.695198 2 9 0 -2.003128 10.812772 2.790485 3 9 0 2.382336 9.359615 -0.049471 4 8 0 1.084527 8.430855 4.470818 5 7 0 1.112613 11.208236 5.094551 6 7 0 2.114121 10.936103 5.958485 7 7 0 2.699037 12.629220 4.575607 8 7 0 -0.487528 7.380561 6.491537 9 7 0 3.764023 4.202899 11.977353 10 6 0 3.038409 11.812932 5.606699 11 6 0 1.479359 12.215162 4.279698 12 6 0 -0.110889 10.438689 5.110346 13 6 0 -0.054232 9.196520 4.177880 14 6 0 -1.351267 8.341296 4.376553 15 6 0 -1.364430 7.115304 3.453923 16 6 0 -1.472844 7.893722 5.807507 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862869 7.032151 7.771471 19 6 0 2.980636 4.685576 11.266068 20 6 0 0.124825 6.437176 8.682566 21 6 0 -0.109516 6.367897 10.064136 22 6 0 0.820632 5.792452 10.914127 23 6 0 2.016764 5.277909 10.392550 24 6 0 2.266460 5.349261 9.015130 25 6 0 1.326685 5.924084 8.173674 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968385 28 6 0 1.294977 9.718860 0.653793 29 6 0 0.327564 10.500704 0.041344 30 6 0 -0.791198 10.863459 0.784796 31 6 0 -0.900687 10.436256 2.098349 32 1 0 3.989773 11.868478 6.118721 33 1 0 0.834744 12.611513 3.507621 34 1 0 0.911037 7.992845 5.326939 35 1 0 -2.211546 8.973727 4.140462 36 1 0 -2.733153 7.070301 8.958604 37 1 0 -1.019388 6.782802 10.485358 38 1 0 0.631887 5.746165 11.981246 39 1 0 3.191850 4.952015 8.611901 40 1 0 1.515549 5.972968 7.107179 41 1 0 1.958835 8.682244 2.414587 42 1 0 0.449149 10.815766 -0.988879 43 1 0 -1.580377 11.473010 0.358544 44 1 0 -0.939875 11.090007 4.828556 45 1 0 -0.258182 10.114527 6.141989 46 1 0 -0.481612 6.497545 3.633676 47 1 0 -2.257024 6.511270 3.636148 48 1 0 -1.367284 7.422574 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246252 4.793737 0.000000 5 N 5.442846 3.895248 5.611645 2.846695 0.000000 6 N 5.923756 5.196458 6.217137 3.090224 1.350354 7 N 7.629522 5.347569 5.672914 4.499321 2.192085 8 N 2.556217 5.270190 7.411988 2.767269 4.377570 9 N 9.350106 12.702323 13.158468 9.022383 10.172398 10 C 7.206467 5.860758 6.200117 4.067718 2.082461 11 C 6.598677 4.038833 5.264145 3.809646 1.346250 12 C 4.088241 3.016996 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716195 3.810427 5.599014 2.960092 5.057618 16 C 1.738015 4.231369 7.163480 2.935199 4.263672 17 C 1.715054 6.341179 9.529457 4.983078 5.920579 18 C 2.543572 6.356376 8.781547 4.079587 5.339299 19 C 8.190032 11.585160 12.257488 7.987350 9.171817 20 C 3.983391 7.641377 9.480795 4.757584 6.050834 21 C 4.700281 8.732049 10.837193 6.080028 7.044094 22 C 6.074745 9.958453 11.634605 6.967570 7.955088 23 C 6.765589 10.226712 11.217387 6.773260 8.003441 24 C 6.297204 9.318022 9.912787 5.616401 7.143521 25 C 4.981808 7.997853 8.974263 4.478135 6.119566 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648241 3.667493 28 C 7.594473 4.079165 1.343870 4.033972 4.687412 29 C 7.840894 3.617635 2.352110 4.947475 5.162538 30 C 6.927192 2.343956 3.609552 4.798194 4.724125 31 C 5.606861 1.355061 4.068234 3.686640 3.691417 32 H 7.989822 6.935887 6.850170 4.793046 3.124562 33 H 6.787559 3.435589 5.061895 4.297446 2.136527 34 H 4.110213 4.783090 5.739213 0.977188 3.230074 35 H 2.843673 2.290843 6.229623 3.356775 4.117444 36 H 2.449403 7.251532 10.609175 6.046983 6.844218 37 H 4.424573 8.741823 11.366367 6.581582 7.293195 38 H 6.771749 10.820532 12.683029 7.988678 8.802947 39 H 7.122530 9.758338 9.752005 5.804456 7.472300 40 H 4.925499 7.378255 7.964819 3.630068 5.623260 41 H 6.562143 4.514155 2.590321 2.248488 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132075 43 H 7.368067 2.555185 4.509547 5.767774 5.454546 44 H 4.155991 2.315405 6.150324 3.361141 2.073026 45 H 3.492622 3.842520 6.773212 2.725881 2.042647 46 H 4.210570 4.652651 5.473501 2.625126 5.183273 47 H 3.465307 4.391187 6.574231 3.943025 5.961785 48 H 4.611167 3.470750 4.882388 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432216 0.000000 9 N 9.180686 11.266008 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951099 0.000000 11 C 2.203915 1.321597 5.668708 11.343278 2.086470 12 C 2.432576 3.602784 3.376640 10.052652 3.471741 13 C 3.301281 4.418382 2.972955 10.017340 4.295528 14 C 4.609170 5.901769 2.478349 10.053093 5.730164 15 C 5.742096 6.940692 3.172762 10.364941 6.788752 16 C 4.705868 6.430172 1.304637 8.894602 5.979293 17 C 6.019010 8.034519 2.306626 7.760896 7.335298 18 C 5.233567 7.363959 1.378587 6.863107 6.539272 19 C 8.245628 10.389564 6.487468 1.163013 9.101154 20 C 5.623011 7.863529 2.462836 5.393642 6.844610 21 C 6.532185 8.787268 3.732538 4.832382 7.708865 22 C 7.258694 9.510343 4.877773 3.510083 8.326675 23 C 7.189268 9.399154 5.090238 2.592327 8.164231 24 C 6.370172 8.537815 4.251958 3.511639 7.347950 25 C 5.536015 7.732289 2.870937 4.834363 6.648150 26 C 4.037252 4.386130 4.430074 11.353618 4.670800 27 C 4.414885 4.498181 5.186819 11.521175 4.799500 28 C 5.503857 5.081555 6.536377 12.835304 5.652962 29 C 6.196282 5.542021 7.211426 13.926231 6.328017 30 C 5.934072 5.447008 6.692510 13.798059 6.230420 31 C 4.923370 4.889163 5.367316 12.578116 5.451627 32 H 2.100731 2.150797 6.350324 9.650681 1.081825 33 H 3.232730 2.148603 6.165633 12.289095 3.146427 34 H 3.241764 5.025676 1.920199 8.168918 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887757 8.923055 3.350449 7.716744 8.187719 37 H 6.896475 9.106725 4.073180 5.635865 8.097484 38 H 8.087405 10.319546 5.836201 3.491699 9.123150 39 H 6.634111 8.687577 4.891993 3.494971 7.491794 40 H 5.129376 7.219085 2.524411 5.648661 6.218981 41 H 4.202763 4.560320 4.929564 10.713064 4.599595 42 H 7.145102 6.270097 8.284602 14.927879 7.155435 43 H 6.730300 6.118319 7.453595 14.711012 6.999419 44 H 3.259956 3.959146 4.090247 10.984727 4.117629 45 H 2.517237 4.185974 2.765746 9.229136 3.746816 46 H 5.642993 6.971456 2.991175 9.638868 6.673583 47 H 6.639225 7.929340 3.469875 10.543117 7.748052 48 H 6.090167 6.953727 4.180072 11.327871 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897254 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212310 4.789184 4.818858 3.915598 4.673362 18 C 6.673988 4.387660 4.272269 3.671221 4.347379 19 C 10.380649 8.974895 8.933165 8.921608 9.263519 20 C 7.389529 5.369211 5.285663 4.934194 5.478727 21 C 8.377038 6.411816 6.530863 6.146938 6.769663 22 C 9.257471 7.492604 7.598032 7.345313 7.885371 23 C 9.261817 7.685196 7.633260 7.544547 7.934295 24 C 8.377616 6.841155 6.601970 6.599744 6.872357 25 C 7.400272 5.642009 5.346227 5.237602 5.562118 26 C 3.316564 2.517995 1.524987 2.537873 2.998597 27 C 3.738419 3.586335 2.534190 3.623004 3.665291 28 C 4.405986 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125969 5.096026 30 C 4.381424 4.399276 3.851600 4.424444 4.636971 31 C 3.686111 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591894 4.875289 5.920099 34 H 4.387217 2.659586 1.923776 2.478442 3.075064 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130622 5.747294 5.878158 4.951790 5.672471 37 H 8.617685 6.563660 6.822158 6.313204 7.047743 38 H 10.093561 8.353488 8.559686 8.276410 8.864257 39 H 8.628668 7.298805 6.943588 7.075684 7.214170 40 H 6.852806 5.155124 4.629935 4.613451 4.790146 41 H 4.023686 3.825699 2.725091 3.862944 3.818326 42 H 5.547752 6.136479 5.437899 6.176760 6.059784 43 H 5.028741 5.080241 4.700942 5.099463 5.349543 44 H 2.723951 1.091256 2.189300 2.815842 4.227071 45 H 3.301492 1.091359 2.177626 2.730558 4.176700 46 H 6.078972 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764506 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297916 6.766872 27 C 4.873189 7.238630 6.555016 10.530687 7.372203 28 C 6.128028 8.531623 7.907974 11.865740 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222253 7.968544 12.737740 9.099772 31 C 4.533178 6.860410 6.616168 11.497046 7.771502 32 H 6.762819 7.931665 7.047679 8.894247 7.142140 33 H 5.733411 7.629111 7.224375 11.296851 8.087428 34 H 2.433857 4.184538 3.169449 7.105949 3.781331 35 H 2.119229 4.263437 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829291 2.742230 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675855 3.408422 40 H 3.782715 4.034317 2.687010 4.593497 2.152080 41 H 4.889795 7.134984 6.275431 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783565 8.671075 13.632541 9.877079 44 H 3.385062 5.144566 5.013270 9.890840 6.134804 45 H 2.553283 3.924046 3.538630 8.137545 4.485993 46 H 2.767199 4.798652 4.189572 8.574602 5.085539 47 H 2.690895 4.482728 4.394985 9.433023 5.580774 48 H 3.436289 5.707284 5.403940 10.242491 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039563 9.081600 9.037362 7.929037 6.717921 27 C 8.704114 9.612668 9.368725 8.147023 7.061723 28 C 10.087423 10.996187 10.727834 9.484152 8.423179 29 C 10.850230 11.858674 11.716589 10.527370 9.385014 30 C 10.333485 11.441872 11.462633 10.367934 9.136650 31 C 8.979491 10.111666 10.193814 9.151514 7.888629 32 H 7.913714 8.364058 8.099012 7.338883 6.830132 33 H 9.102871 10.067578 10.128237 9.226201 8.169197 34 H 5.111068 6.005544 5.852685 4.735869 3.543506 35 H 6.804322 8.074475 8.403944 7.546633 6.171402 36 H 2.932413 4.252805 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255294 9.049231 8.674143 7.400715 6.416709 42 H 11.927480 12.924907 12.753910 11.544067 10.423580 43 H 11.064544 12.225135 12.328828 11.279847 10.015880 44 H 7.099234 8.258187 8.572061 7.795137 6.558497 45 H 5.426101 6.528205 6.829021 6.110361 4.919285 46 H 6.442521 7.429533 7.308336 6.150651 4.920405 47 H 6.778745 7.934586 8.089217 7.123596 5.811791 48 H 7.832750 8.935562 8.935737 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641970 5.633953 6.461286 7.226139 7.233153 33 H 3.159574 3.675724 4.089449 4.089965 3.621209 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314802 9.602633 10.032605 9.217937 37 H 8.342178 9.147968 10.518383 11.167565 10.526383 38 H 10.059771 10.636402 12.022196 12.855330 12.392432 39 H 8.152416 8.185664 9.468496 10.604081 10.586473 40 H 5.899039 6.126380 7.465022 8.475714 8.319286 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987091 4.052829 45 H 3.462660 4.491469 5.717443 6.140855 5.435487 46 H 3.324068 3.654137 4.734220 5.439200 5.222371 47 H 4.008189 4.727354 5.639129 5.959723 5.405589 48 H 2.666691 3.192151 3.927896 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490859 0.000000 33 H 3.119217 4.162229 0.000000 34 H 4.435809 5.012591 4.964659 0.000000 35 H 2.833296 7.123864 4.786842 3.481434 0.000000 36 H 7.858160 8.734138 8.552668 5.226872 5.206687 37 H 9.148975 8.367994 9.279035 5.639151 6.817558 38 H 11.046148 9.117419 10.907634 7.028890 8.943163 39 H 9.447334 7.395275 9.501449 5.023915 8.084839 40 H 7.130745 6.469612 7.582256 2.759455 5.630027 41 H 3.369485 5.291258 4.230539 3.170954 4.522796 42 H 3.390732 8.010131 4.857149 6.933382 6.064862 43 H 2.136296 8.022631 4.128642 6.557717 4.576865 44 H 2.807660 5.154800 2.684980 3.642345 2.563057 45 H 4.106988 4.595869 3.790689 2.555956 3.020457 46 H 4.248093 7.417254 6.255341 2.653777 3.062839 47 H 4.428316 8.595657 6.840213 3.884643 2.513980 48 H 3.064998 7.890092 5.743615 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313142 0.000000 38 H 4.713088 2.457439 0.000000 39 H 6.301825 4.959450 4.305411 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809940 10.094668 7.337686 5.436645 42 H 11.095403 12.250694 13.926895 11.579333 9.494001 43 H 9.730044 11.174307 13.144507 11.550560 9.240092 44 H 6.035825 7.110397 9.065763 8.310222 6.115989 45 H 4.829711 5.526724 7.346546 6.682418 4.607627 46 H 5.809677 6.878671 8.454962 6.376967 4.040923 47 H 5.372872 6.965426 8.864077 7.541859 5.154624 48 H 6.703385 8.112801 9.924999 8.087716 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987248 4.531881 0.000000 45 H 4.567289 7.200092 6.086207 1.772392 0.000000 46 H 3.494978 6.393853 6.057146 4.767436 4.407279 47 H 4.896816 6.873349 5.984931 4.911370 4.822662 48 H 3.556673 5.131636 4.543202 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497514332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000014 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000119 0.000000094 -0.000000158 2 9 0.000000245 0.000000678 0.000000363 3 9 0.000000162 0.000000794 0.000000115 4 8 -0.000000038 0.000000093 -0.000000011 5 7 0.000000316 -0.000000059 0.000000709 6 7 0.000000126 -0.000000176 0.000000168 7 7 0.000000557 0.000000147 0.000000731 8 7 -0.000000350 0.000000008 -0.000000373 9 7 -0.000000493 -0.000001430 -0.000000804 10 6 0.000000255 -0.000000418 0.000000744 11 6 0.000000123 -0.000000102 0.000000702 12 6 0.000000244 0.000000145 0.000000346 13 6 0.000000063 0.000000354 0.000000034 14 6 -0.000000051 0.000000306 0.000000022 15 6 -0.000000104 0.000000523 -0.000000242 16 6 0.000000213 -0.000000020 -0.000000030 17 6 -0.000000224 -0.000000223 -0.000000181 18 6 0.000000010 -0.000000310 -0.000000396 19 6 -0.000000299 -0.000001321 -0.000000592 20 6 -0.000000198 -0.000000567 -0.000000361 21 6 -0.000000248 -0.000000774 -0.000000353 22 6 -0.000000210 -0.000001039 -0.000000498 23 6 -0.000000361 -0.000001010 -0.000000568 24 6 -0.000000347 -0.000000801 -0.000000537 25 6 -0.000000215 -0.000000590 -0.000000499 26 6 0.000000159 0.000000516 0.000000128 27 6 -0.000000023 0.000000572 0.000000245 28 6 0.000000132 0.000000745 0.000000286 29 6 0.000000230 0.000000991 0.000000293 30 6 0.000000173 0.000000942 0.000000493 31 6 0.000000277 0.000000637 0.000000381 32 1 0.000000319 -0.000000417 0.000000604 33 1 0.000000369 0.000000356 0.000000698 34 1 -0.000000022 -0.000000032 -0.000000067 35 1 0.000000074 0.000000451 0.000000063 36 1 -0.000000184 -0.000000373 -0.000000212 37 1 -0.000000201 -0.000000752 -0.000000319 38 1 -0.000000293 -0.000001174 -0.000000488 39 1 -0.000000344 -0.000000829 -0.000000618 40 1 -0.000000257 -0.000000408 -0.000000435 41 1 0.000000028 0.000000413 0.000000021 42 1 0.000000258 0.000001147 0.000000385 43 1 0.000000289 0.000001092 0.000000495 44 1 0.000000251 0.000000206 0.000000452 45 1 0.000000132 -0.000000028 0.000000236 46 1 -0.000000191 0.000000416 -0.000000380 47 1 -0.000000159 0.000000547 -0.000000391 48 1 -0.000000077 0.000000684 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000042 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -1.86D-11 DEPred=-2.94D-12 R= 6.35D+00 Trust test= 6.35D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.03339933D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 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0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.961601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977458 6.695193 2 9 0 -2.003127 10.812771 2.790486 3 9 0 2.382340 9.359624 -0.049469 4 8 0 1.084526 8.430849 4.470815 5 7 0 1.112612 11.208230 5.094555 6 7 0 2.114127 10.936087 5.958477 7 7 0 2.699028 12.629226 4.575619 8 7 0 -0.487529 7.380556 6.491533 9 7 0 3.764025 4.202912 11.977357 10 6 0 3.038411 11.812924 5.606696 11 6 0 1.479349 12.215170 4.279714 12 6 0 -0.110888 10.438682 5.110349 13 6 0 -0.054232 9.196516 4.177879 14 6 0 -1.351268 8.341291 4.376549 15 6 0 -1.364430 7.115301 3.453917 16 6 0 -1.472845 7.893714 5.807503 17 6 0 -2.182969 7.278222 8.052154 18 6 0 -0.862869 7.032147 7.771468 19 6 0 2.980637 4.685586 11.266071 20 6 0 0.124825 6.437176 8.682564 21 6 0 -0.109506 6.367920 10.064137 22 6 0 0.820641 5.792479 10.914129 23 6 0 2.016765 5.277916 10.392552 24 6 0 2.266451 5.349244 9.015128 25 6 0 1.326676 5.924064 8.173671 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183171 9.291832 1.968385 28 6 0 1.294980 9.718867 0.653795 29 6 0 0.327568 10.500712 0.041347 30 6 0 -0.791196 10.863464 0.784799 31 6 0 -0.900686 10.436257 2.098350 32 1 0 3.989778 11.868465 6.118711 33 1 0 0.834726 12.611531 3.507648 34 1 0 0.911037 7.992839 5.326937 35 1 0 -2.211546 8.973723 4.140459 36 1 0 -2.733154 7.070294 8.958600 37 1 0 -1.019371 6.782842 10.485358 38 1 0 0.631905 5.746210 11.981251 39 1 0 3.191834 4.951983 8.611899 40 1 0 1.515533 5.972931 7.107174 41 1 0 1.958837 8.682246 2.414586 42 1 0 0.449153 10.815777 -0.988875 43 1 0 -1.580375 11.473016 0.358548 44 1 0 -0.939875 11.090000 4.828560 45 1 0 -0.258182 10.114517 6.141991 46 1 0 -0.481611 6.497543 3.633668 47 1 0 -2.257024 6.511267 3.636139 48 1 0 -1.367283 7.422573 2.405303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642178 4.246252 4.793737 0.000000 5 N 5.442846 3.895247 5.611643 2.846698 0.000000 6 N 5.923760 5.196456 6.217120 3.090217 1.350354 7 N 7.629521 5.347567 5.672920 4.499330 2.192085 8 N 2.556217 5.270188 7.411989 2.767269 4.377567 9 N 9.350106 12.702318 13.158468 9.022380 10.172386 10 C 7.206470 5.860755 6.200106 4.067718 2.082461 11 C 6.598674 4.038832 5.264158 3.809657 1.346250 12 C 4.088241 3.016997 5.831318 2.422687 1.445478 13 C 4.036572 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879326 2.439262 3.847802 15 C 3.716196 3.810427 5.599017 2.960090 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263672 17 C 1.715054 6.341177 9.529458 4.983077 5.920575 18 C 2.543572 6.356373 8.781548 4.079586 5.339294 19 C 8.190032 11.585156 12.257489 7.987348 9.171805 20 C 3.983391 7.641374 9.480796 4.757582 6.050826 21 C 4.700281 8.732038 10.837187 6.080020 7.044070 22 C 6.074745 9.958442 11.634600 6.967563 7.955065 23 C 6.765588 10.226707 11.217388 6.773258 8.003430 24 C 6.297203 9.318025 9.912795 5.616406 7.143526 25 C 4.981808 7.997857 8.974271 4.478141 6.119574 26 C 5.266008 2.375623 3.626511 2.358306 3.022819 27 C 6.424586 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840895 3.617635 2.352110 4.947475 5.162537 30 C 6.927192 2.343956 3.609552 4.798194 4.724124 31 C 5.606861 1.355061 4.068234 3.686640 3.691417 32 H 7.989826 6.935884 6.850152 4.793043 3.124562 33 H 6.787553 3.435588 5.061925 4.297464 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230074 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844214 37 H 4.424573 8.741805 11.366355 6.581569 7.293159 38 H 6.771749 10.820516 12.683020 7.988667 8.802915 39 H 7.122529 9.758345 9.752019 5.804466 7.472316 40 H 4.925497 7.378266 7.964834 3.630085 5.623285 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874429 4.505248 2.596166 5.991644 6.132073 43 H 7.368067 2.555185 4.509547 5.767774 5.454545 44 H 4.155989 2.315406 6.150323 3.361141 2.073025 45 H 3.492621 3.842521 6.773211 2.725882 2.042647 46 H 4.210571 4.652651 5.473503 2.625123 5.183273 47 H 3.465308 4.391188 6.574234 3.943023 5.961786 48 H 4.611167 3.470750 4.882391 3.360703 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432217 0.000000 9 N 9.180672 11.265999 7.633308 0.000000 10 C 1.321700 1.358179 5.732458 9.951087 0.000000 11 C 2.203915 1.321597 5.668708 11.343268 2.086470 12 C 2.432577 3.602783 3.376635 10.052641 3.471741 13 C 3.301275 4.418386 2.972954 10.017336 4.295526 14 C 4.609168 5.901772 2.478349 10.053093 5.730164 15 C 5.742090 6.940697 3.172764 10.364946 6.788750 16 C 4.705868 6.430173 1.304637 8.894602 5.979294 17 C 6.019012 8.034515 2.306626 7.760895 7.335298 18 C 5.233565 7.363957 1.378587 6.863107 6.539270 19 C 8.245615 10.389556 6.487468 1.163013 9.101143 20 C 5.623004 7.863524 2.462836 5.393642 6.844605 21 C 6.532162 8.787243 3.732536 4.832382 7.708841 22 C 7.258671 9.510319 4.877771 3.510083 8.326651 23 C 7.189256 9.399147 5.090238 2.592328 8.164222 24 C 6.370176 8.537828 4.251960 3.511639 7.347959 25 C 5.536022 7.732304 2.870940 4.834363 6.648163 26 C 4.037243 4.386133 4.430074 11.353615 4.670795 27 C 4.414871 4.498187 5.186819 11.521174 4.799492 28 C 5.503843 5.081560 6.536377 12.835303 5.652951 29 C 6.196271 5.542022 7.211426 13.926230 6.328007 30 C 5.934064 5.447007 6.692509 13.798056 6.230413 31 C 4.923363 4.889163 5.367315 12.578112 5.451622 32 H 2.100731 2.150797 6.350324 9.650669 1.081825 33 H 3.232730 2.148604 6.165633 12.289087 3.146427 34 H 3.241756 5.025681 1.920199 8.168916 4.381442 35 H 5.086011 6.137247 3.322344 10.949204 6.145971 36 H 6.887759 8.923051 3.350449 7.716742 8.187720 37 H 6.896442 9.106685 4.073175 5.635866 8.097448 38 H 8.087374 10.319510 5.836198 3.491699 9.123116 39 H 6.634124 8.687604 4.891996 3.494971 7.491815 40 H 5.129400 7.219120 2.524416 5.648661 6.219012 41 H 4.202747 4.560328 4.929564 10.713064 4.599586 42 H 7.145090 6.270097 8.284602 14.927878 7.155425 43 H 6.730293 6.118317 7.453593 14.711008 6.999412 44 H 3.259959 3.959142 4.090242 10.984715 4.117629 45 H 2.517242 4.185974 2.765741 9.229124 3.746819 46 H 5.642985 6.971462 2.991177 9.638875 6.673580 47 H 6.639221 7.929344 3.469878 10.543123 7.748051 48 H 6.090160 6.953732 4.180073 11.327876 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897261 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969480 2.522980 1.504239 2.481340 17 C 7.212304 4.789180 4.818857 3.915598 4.673364 18 C 6.673983 4.387654 4.272267 3.671221 4.347381 19 C 10.380639 8.974885 8.933162 8.921608 9.263524 20 C 7.389522 5.369202 5.285660 4.934194 5.478731 21 C 8.377012 6.411795 6.530853 6.146935 6.769669 22 C 9.257447 7.492584 7.598022 7.345310 7.885377 23 C 9.261808 7.685186 7.633257 7.544547 7.934300 24 C 8.377626 6.841157 6.601973 6.599746 6.872359 25 C 7.400285 5.642013 5.346232 5.237605 5.562120 26 C 3.316572 2.517995 1.524987 2.537874 2.998598 27 C 3.738431 3.586334 2.534189 3.623005 3.665292 28 C 4.405997 4.728158 3.809514 4.770665 4.657435 29 C 4.714840 5.088307 4.354032 5.125970 5.096028 30 C 4.381428 4.399277 3.851600 4.424444 4.636973 31 C 3.686115 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458312 5.221126 6.633465 7.639453 33 H 1.081077 2.860788 3.591905 4.875296 5.920111 34 H 4.387223 2.659585 1.923777 2.478443 3.075066 35 H 4.914171 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747291 5.878157 4.951790 5.672474 37 H 8.617645 6.563630 6.822141 6.313198 7.047749 38 H 10.093526 8.353462 8.559673 8.276406 8.864264 39 H 8.628691 7.298815 6.943597 7.075689 7.214171 40 H 6.852837 5.155142 4.629949 4.613457 4.790144 41 H 4.023700 3.825698 2.725091 3.862945 3.818328 42 H 5.547759 6.136479 5.437900 6.176761 6.059786 43 H 5.028742 5.080241 4.700942 5.099463 5.349544 44 H 2.723946 1.091256 2.189299 2.815841 4.227070 45 H 3.301489 1.091358 2.177626 2.730558 4.176700 46 H 6.078980 4.224997 2.786265 2.169696 1.092385 47 H 6.849027 4.712089 3.515158 2.172001 1.093063 48 H 5.880962 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029186 2.503015 3.718048 1.403014 22 C 5.979373 4.406814 3.774561 2.452480 2.424805 23 C 6.327910 5.207345 4.270796 1.429315 2.801317 24 C 5.544865 4.944250 3.764505 2.453008 2.425027 25 C 4.161201 3.763790 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758512 10.297913 6.766870 27 C 4.873190 7.238630 6.555016 10.530686 7.372202 28 C 6.128029 8.531623 7.907974 11.865739 8.752137 29 C 6.579246 8.992234 8.555866 12.917000 9.551129 30 C 5.874658 8.222253 7.968542 12.737737 9.099770 31 C 4.533178 6.860409 6.616166 11.497042 7.771499 32 H 6.762821 7.931667 7.047678 8.894236 7.142136 33 H 5.733411 7.629102 7.224370 11.296843 8.087421 34 H 2.433858 4.184538 3.169449 7.105947 3.781329 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492250 1.080547 2.215559 6.607470 2.940251 37 H 4.829287 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186894 5.883299 4.634008 2.675855 3.408421 40 H 3.782718 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275431 9.765560 6.905903 42 H 7.643512 10.058955 9.632283 13.934538 10.621397 43 H 6.520282 8.783564 8.671073 13.632538 9.877076 44 H 3.385060 5.144560 5.013263 9.890828 6.134795 45 H 2.553282 3.924041 3.538622 8.137533 4.485983 46 H 2.767200 4.798655 4.189575 8.574609 5.085544 47 H 2.690895 4.482732 4.394988 9.433030 5.580779 48 H 3.436289 5.707286 5.403942 10.242496 6.526976 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039554 9.081591 9.037359 7.929042 6.717927 27 C 8.704107 9.612661 9.368724 8.147029 7.061730 28 C 10.087416 10.996180 10.727833 9.484158 8.423186 29 C 10.850222 11.858667 11.716588 10.527376 9.385021 30 C 10.333476 11.441863 11.462631 10.367938 9.136656 31 C 8.979481 10.111657 10.193811 9.151517 7.888634 32 H 7.913692 8.364035 8.099003 7.338892 6.830145 33 H 9.102846 10.067554 10.128229 9.226212 8.169210 34 H 5.111060 6.005537 5.852683 4.735873 3.543512 35 H 6.804317 8.074471 8.403943 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287840 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255288 9.049225 8.674143 7.400722 6.416717 42 H 11.927473 12.924900 12.753909 11.544074 10.423586 43 H 11.064534 12.225125 12.328824 11.279851 10.015885 44 H 7.099213 8.258166 8.572050 7.795137 6.558500 45 H 5.426078 6.528184 6.829009 6.110362 4.919288 46 H 6.442529 7.429542 7.308343 6.150654 4.920407 47 H 6.778756 7.934596 8.089223 7.123598 5.811790 48 H 7.832754 8.935567 8.935742 7.822564 6.540414 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641962 5.633940 6.461271 7.226125 7.233143 33 H 3.159592 3.675750 4.089476 4.089988 3.621224 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342163 9.147954 10.518370 11.167550 10.526366 38 H 10.059759 10.636391 12.022185 12.855318 12.392418 39 H 8.152426 8.185676 9.468509 10.604092 10.586483 40 H 5.899053 6.126395 7.465037 8.475728 8.319299 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929832 4.987091 4.052829 45 H 3.462660 4.491469 5.717442 6.140855 5.435487 46 H 3.324068 3.654138 4.734221 5.439201 5.222372 47 H 4.008191 4.727356 5.639132 5.959725 5.405591 48 H 2.666693 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490852 0.000000 33 H 3.119229 4.162229 0.000000 34 H 4.435809 5.012587 4.964670 0.000000 35 H 2.833296 7.123864 4.786843 3.481435 0.000000 36 H 7.858159 8.734142 8.552657 5.226872 5.206688 37 H 9.148958 8.367960 9.278994 5.639139 6.817550 38 H 11.046135 9.117384 10.907599 7.028880 8.943157 39 H 9.447343 7.395298 9.501474 5.023924 8.084843 40 H 7.130758 6.469643 7.582288 2.759472 5.630032 41 H 3.369485 5.291243 4.230566 3.170955 4.522797 42 H 3.390732 8.010116 4.857171 6.933383 6.064862 43 H 2.136296 8.022622 4.128651 6.557717 4.576865 44 H 2.807661 5.154801 2.684971 3.642343 2.563057 45 H 4.106988 4.595873 3.790684 2.555955 3.020458 46 H 4.248093 7.417248 6.255356 2.653778 3.062839 47 H 4.428317 8.595654 6.840223 3.884645 2.513980 48 H 3.064999 7.890086 5.743630 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313152 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301819 4.959450 4.305411 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809928 10.094658 7.337699 5.436661 42 H 11.095403 12.250680 13.926883 11.579345 9.494015 43 H 9.730044 11.174290 13.144493 11.550569 9.240104 44 H 6.035820 7.110366 9.065736 8.310230 6.116004 45 H 4.829706 5.526691 7.346517 6.682426 4.607644 46 H 5.809680 6.878680 8.454972 6.376969 4.040921 47 H 5.372876 6.965439 8.864091 7.541857 5.154616 48 H 6.703388 8.112805 9.925005 8.087719 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987248 4.531881 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494979 6.393855 6.057147 4.767435 4.407279 47 H 4.896818 6.873352 5.984932 4.911369 4.822662 48 H 3.556675 5.131639 4.543203 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498929134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000023 0.000000 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1331 708. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 0.000000063 -0.000000107 2 9 0.000000195 0.000000688 0.000000428 3 9 0.000000050 0.000000807 0.000000223 4 8 0.000000045 0.000000125 -0.000000002 5 7 0.000000291 0.000000077 0.000000243 6 7 0.000000217 -0.000000316 0.000000697 7 7 0.000000165 -0.000000218 0.000000708 8 7 0.000000166 -0.000000273 0.000000052 9 7 -0.000000338 -0.000001527 -0.000000663 10 6 0.000000356 -0.000000149 0.000000516 11 6 0.000000489 0.000000295 0.000000652 12 6 0.000000086 0.000000086 0.000000332 13 6 0.000000077 0.000000127 0.000000213 14 6 0.000000030 0.000000374 -0.000000119 15 6 -0.000000115 0.000000504 -0.000000290 16 6 -0.000000392 0.000000275 -0.000000246 17 6 0.000000022 -0.000000270 -0.000000268 18 6 -0.000000296 -0.000000306 -0.000000140 19 6 -0.000000462 -0.000001220 -0.000000733 20 6 -0.000000229 -0.000000549 -0.000000408 21 6 -0.000000202 -0.000000777 -0.000000445 22 6 -0.000000435 -0.000000957 -0.000000450 23 6 -0.000000256 -0.000001066 -0.000000590 24 6 -0.000000253 -0.000000810 -0.000000618 25 6 -0.000000336 -0.000000533 -0.000000396 26 6 0.000000085 0.000000497 0.000000293 27 6 0.000000234 0.000000521 0.000000017 28 6 0.000000148 0.000000813 0.000000141 29 6 0.000000203 0.000000933 0.000000420 30 6 0.000000315 0.000000931 0.000000312 31 6 0.000000075 0.000000814 0.000000276 32 1 0.000000271 -0.000000464 0.000000633 33 1 0.000000416 0.000000247 0.000000790 34 1 -0.000000084 -0.000000010 -0.000000127 35 1 0.000000014 0.000000479 0.000000058 36 1 -0.000000121 -0.000000323 -0.000000390 37 1 -0.000000165 -0.000000811 -0.000000321 38 1 -0.000000292 -0.000001207 -0.000000490 39 1 -0.000000328 -0.000000812 -0.000000620 40 1 -0.000000212 -0.000000397 -0.000000458 41 1 0.000000049 0.000000380 0.000000056 42 1 0.000000238 0.000001132 0.000000446 43 1 0.000000315 0.000001065 0.000000532 44 1 0.000000208 0.000000244 0.000000450 45 1 0.000000133 -0.000000134 0.000000330 46 1 -0.000000136 0.000000373 -0.000000353 47 1 -0.000000174 0.000000570 -0.000000360 48 1 -0.000000077 0.000000711 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001527 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000048 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 1.73D-11 DEPred=-5.96D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.38456237D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 -0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11162 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26631 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00001 -0.00001 -1.56633 D15 2.57045 -0.00000 0.00000 -0.00001 -0.00001 2.57043 D16 0.53115 -0.00000 0.00000 -0.00002 -0.00002 0.53113 D17 1.54007 -0.00000 0.00000 -0.00001 -0.00001 1.54005 D18 -0.60636 -0.00000 0.00000 -0.00001 -0.00001 -0.60637 D19 -2.64566 -0.00000 0.00000 -0.00001 -0.00001 -2.64567 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 0.00000 0.00000 -0.00000 -0.00000 0.91814 D31 3.03379 0.00000 0.00000 -0.00000 -0.00000 3.03379 D32 -1.13545 0.00000 0.00000 -0.00000 -0.00000 -1.13545 D33 3.04831 -0.00000 0.00000 0.00000 0.00000 3.04831 D34 -1.11923 0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 -0.00000 0.00000 0.00000 0.00000 0.99471 D36 -1.14767 -0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08193 -0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 -0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 0.00000 0.00000 -0.00000 -0.00000 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00000 -0.00000 -0.80828 D65 -1.77116 0.00000 0.00000 -0.00000 -0.00000 -1.77117 D66 1.34242 -0.00000 0.00000 -0.00000 -0.00000 1.34241 D67 0.30103 0.00000 0.00000 -0.00000 -0.00000 0.30103 D68 -2.86858 -0.00000 0.00000 -0.00000 -0.00000 -2.86858 D69 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D70 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 0.00000 0.00000 3.10316 D72 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D73 2.86902 0.00000 0.00000 0.00002 0.00002 2.86904 D74 -0.27416 0.00000 0.00000 0.00002 0.00002 -0.27414 D75 -0.28889 0.00000 0.00000 0.00002 0.00002 -0.28887 D76 2.85111 0.00000 0.00000 0.00002 0.00002 2.85113 D77 3.12941 -0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 0.00000 0.00000 0.00000 0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 0.00000 0.00000 -0.01061 D80 3.11181 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13255 0.00000 0.00000 -0.00000 -0.00000 -3.13255 D82 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 -0.00000 -0.00000 -3.11634 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.977401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977469 6.695199 2 9 0 -2.003128 10.812771 2.790485 3 9 0 2.382336 9.359615 -0.049471 4 8 0 1.084528 8.430856 4.470819 5 7 0 1.112613 11.208238 5.094550 6 7 0 2.114121 10.936106 5.958483 7 7 0 2.699034 12.629223 4.575604 8 7 0 -0.487527 7.380561 6.491538 9 7 0 3.764021 4.202894 11.977353 10 6 0 3.038408 11.812937 5.606696 11 6 0 1.479357 12.215165 4.279697 12 6 0 -0.110888 10.438690 5.110346 13 6 0 -0.054231 9.196521 4.177881 14 6 0 -1.351266 8.341296 4.376553 15 6 0 -1.364428 7.115303 3.453924 16 6 0 -1.472843 7.893722 5.807508 17 6 0 -2.182967 7.278229 8.052159 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980634 4.685572 11.266068 20 6 0 0.124825 6.437176 8.682567 21 6 0 -0.109515 6.367897 10.064137 22 6 0 0.820631 5.792451 10.914127 23 6 0 2.016763 5.277906 10.392551 24 6 0 2.266458 5.349257 9.015130 25 6 0 1.326684 5.924082 8.173675 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183170 9.291830 1.968385 28 6 0 1.294977 9.718860 0.653793 29 6 0 0.327564 10.500704 0.041344 30 6 0 -0.791198 10.863458 0.784796 31 6 0 -0.900687 10.436255 2.098349 32 1 0 3.989772 11.868484 6.118717 33 1 0 0.834740 12.611515 3.507620 34 1 0 0.911038 7.992846 5.326940 35 1 0 -2.211545 8.973727 4.140462 36 1 0 -2.733152 7.070304 8.958604 37 1 0 -1.019387 6.782803 10.485359 38 1 0 0.631887 5.746164 11.981247 39 1 0 3.191848 4.952010 8.611901 40 1 0 1.515548 5.972965 7.107180 41 1 0 1.958836 8.682245 2.414587 42 1 0 0.449149 10.815765 -0.988879 43 1 0 -1.580377 11.473009 0.358543 44 1 0 -0.939875 11.090007 4.828556 45 1 0 -0.258181 10.114527 6.141989 46 1 0 -0.481610 6.497545 3.633678 47 1 0 -2.257022 6.511270 3.636149 48 1 0 -1.367281 7.422572 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442845 3.895247 5.611644 2.846696 0.000000 6 N 5.923756 5.196457 6.217136 3.090224 1.350354 7 N 7.629520 5.347567 5.672914 4.499322 2.192085 8 N 2.556217 5.270190 7.411988 2.767270 4.377571 9 N 9.350106 12.702324 13.158469 9.022384 10.172403 10 C 7.206467 5.860756 6.200116 4.067719 2.082461 11 C 6.598675 4.038831 5.264146 3.809647 1.346250 12 C 4.088240 3.016996 5.831319 2.422687 1.445479 13 C 4.036571 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716196 3.810428 5.599014 2.960091 5.057618 16 C 1.738015 4.231368 7.163480 2.935199 4.263672 17 C 1.715054 6.341178 9.529457 4.983078 5.920579 18 C 2.543572 6.356376 8.781548 4.079588 5.339301 19 C 8.190032 11.585161 12.257490 7.987351 9.171821 20 C 3.983391 7.641378 9.480796 4.757585 6.050836 21 C 4.700281 8.732049 10.837193 6.080028 7.044096 22 C 6.074745 9.958453 11.634606 6.967571 7.955091 23 C 6.765589 10.226713 11.217388 6.773261 8.003445 24 C 6.297203 9.318023 9.912789 5.616402 7.143526 25 C 4.981808 7.997854 8.974264 4.478136 6.119570 26 C 5.266007 2.375624 3.626511 2.358306 3.022819 27 C 6.424584 3.625135 2.348262 2.648241 3.667493 28 C 7.594473 4.079165 1.343870 4.033972 4.687412 29 C 7.840894 3.617635 2.352110 4.947475 5.162538 30 C 6.927191 2.343956 3.609552 4.798194 4.724124 31 C 5.606860 1.355062 4.068234 3.686641 3.691416 32 H 7.989822 6.935886 6.850169 4.793047 3.124562 33 H 6.787556 3.435587 5.061897 4.297447 2.136527 34 H 4.110212 4.783090 5.739213 0.977188 3.230075 35 H 2.843673 2.290843 6.229622 3.356775 4.117444 36 H 2.449403 7.251531 10.609175 6.046983 6.844218 37 H 4.424573 8.741823 11.366367 6.581582 7.293196 38 H 6.771749 10.820532 12.683030 7.988678 8.802950 39 H 7.122530 9.758339 9.752007 5.804457 7.472306 40 H 4.925499 7.378255 7.964820 3.630069 5.623265 41 H 6.562143 4.514155 2.590321 2.248489 3.778748 42 H 8.874427 4.505248 2.596166 5.991644 6.132074 43 H 7.368066 2.555185 4.509546 5.767774 5.454545 44 H 4.155988 2.315405 6.150325 3.361141 2.073026 45 H 3.492621 3.842521 6.773212 2.725881 2.042647 46 H 4.210571 4.652652 5.473501 2.625126 5.183273 47 H 3.465308 4.391187 6.574231 3.943025 5.961785 48 H 4.611167 3.470750 4.882388 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432218 0.000000 9 N 9.180692 11.266016 7.633308 0.000000 10 C 1.321701 1.358179 5.732462 9.951107 0.000000 11 C 2.203915 1.321597 5.668709 11.343284 2.086470 12 C 2.432576 3.602784 3.376640 10.052654 3.471741 13 C 3.301281 4.418382 2.972956 10.017342 4.295528 14 C 4.609171 5.901769 2.478350 10.053093 5.730164 15 C 5.742096 6.940693 3.172762 10.364939 6.788752 16 C 4.705869 6.430172 1.304637 8.894602 5.979293 17 C 6.019012 8.034519 2.306626 7.760896 7.335299 18 C 5.233570 7.363962 1.378587 6.863107 6.539275 19 C 8.245634 10.389572 6.487468 1.163013 9.101162 20 C 5.623016 7.863533 2.462835 5.393642 6.844615 21 C 6.532188 8.787272 3.732538 4.832382 7.708869 22 C 7.258699 9.510348 4.877773 3.510083 8.326680 23 C 7.189274 9.399161 5.090238 2.592328 8.164238 24 C 6.370179 8.537823 4.251958 3.511639 7.347958 25 C 5.536020 7.732295 2.870937 4.834363 6.648157 26 C 4.037251 4.386130 4.430075 11.353620 4.670799 27 C 4.414884 4.498181 5.186819 11.521177 4.799500 28 C 5.503856 5.081555 6.536378 12.835306 5.652960 29 C 6.196281 5.542020 7.211426 13.926233 6.328015 30 C 5.934071 5.447006 6.692510 13.798061 6.230418 31 C 4.923369 4.889161 5.367316 12.578117 5.451626 32 H 2.100731 2.150797 6.350327 9.650692 1.081825 33 H 3.232730 2.148603 6.165634 12.289100 3.146427 34 H 3.241765 5.025677 1.920199 8.168919 4.381445 35 H 5.086012 6.137246 3.322344 10.949205 6.145971 36 H 6.887758 8.923056 3.350449 7.716745 8.187721 37 H 6.896477 9.106727 4.073179 5.635865 8.097487 38 H 8.087409 10.319551 5.836201 3.491699 9.123155 39 H 6.634118 8.687586 4.891993 3.494972 7.491803 40 H 5.129382 7.219092 2.524411 5.648661 6.218989 41 H 4.202762 4.560321 4.929565 10.713066 4.599595 42 H 7.145101 6.270095 8.284602 14.927881 7.155433 43 H 6.730298 6.118317 7.453595 14.711013 6.999417 44 H 3.259956 3.959145 4.090246 10.984729 4.117629 45 H 2.517237 4.185974 2.765747 9.229138 3.746816 46 H 5.642993 6.971456 2.991174 9.638865 6.673584 47 H 6.639225 7.929340 3.469875 10.543114 7.748052 48 H 6.090167 6.953727 4.180072 11.327869 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897254 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212310 4.789184 4.818857 3.915598 4.673362 18 C 6.673989 4.387661 4.272270 3.671221 4.347378 19 C 10.380654 8.974898 8.933167 8.921608 9.263517 20 C 7.389531 5.369212 5.285664 4.934194 5.478726 21 C 8.377040 6.411817 6.530864 6.146938 6.769662 22 C 9.257474 7.492605 7.598032 7.345313 7.885369 23 C 9.261822 7.685198 7.633261 7.544547 7.934294 24 C 8.377621 6.841158 6.601971 6.599744 6.872355 25 C 7.400277 5.642011 5.346228 5.237602 5.562116 26 C 3.316564 2.517995 1.524987 2.537873 2.998597 27 C 3.738419 3.586335 2.534190 3.623004 3.665291 28 C 4.405986 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125969 5.096026 30 C 4.381422 4.399276 3.851600 4.424444 4.636972 31 C 3.686110 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221130 6.633467 7.639458 33 H 1.081077 2.860789 3.591894 4.875289 5.920099 34 H 4.387218 2.659586 1.923776 2.478441 3.075064 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130621 5.747294 5.878158 4.951790 5.672471 37 H 8.617686 6.563660 6.822158 6.313204 7.047743 38 H 10.093564 8.353489 8.559687 8.276410 8.864256 39 H 8.628675 7.298808 6.943589 7.075684 7.214167 40 H 6.852811 5.155127 4.629936 4.613451 4.790143 41 H 4.023688 3.825700 2.725091 3.862944 3.818326 42 H 5.547751 6.136479 5.437899 6.176760 6.059784 43 H 5.028739 5.080240 4.700942 5.099463 5.349544 44 H 2.723951 1.091256 2.189300 2.815841 4.227071 45 H 3.301492 1.091359 2.177626 2.730558 4.176700 46 H 6.078973 4.224998 2.786266 2.169697 1.092385 47 H 6.849022 4.712088 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766873 27 C 4.873189 7.238630 6.555016 10.530688 7.372204 28 C 6.128028 8.531623 7.907974 11.865741 8.752138 29 C 6.579245 8.992233 8.555867 12.917003 9.551131 30 C 5.874658 8.222253 7.968544 12.737742 9.099773 31 C 4.533178 6.860410 6.616168 11.497047 7.771502 32 H 6.762820 7.931667 7.047682 8.894257 7.142146 33 H 5.733410 7.629110 7.224376 11.296856 8.087430 34 H 2.433856 4.184538 3.169450 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607472 2.940252 37 H 4.829291 2.742230 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883301 4.634008 2.675856 3.408422 40 H 3.782715 4.034317 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765561 6.905904 42 H 7.643511 10.058954 9.632283 13.934540 10.621398 43 H 6.520281 8.783564 8.671075 13.632543 9.877079 44 H 3.385061 5.144564 5.013270 9.890841 6.134804 45 H 2.553283 3.924045 3.538630 8.137547 4.485994 46 H 2.767199 4.798651 4.189571 8.574600 5.085537 47 H 2.690895 4.482729 4.394984 9.433021 5.580773 48 H 3.436289 5.707284 5.403940 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039563 9.081601 9.037363 7.929039 6.717922 27 C 8.704115 9.612668 9.368726 8.147025 7.061724 28 C 10.087424 10.996188 10.727835 9.484153 8.423181 29 C 10.850231 11.858675 11.716590 10.527371 9.385015 30 C 10.333486 11.441873 11.462634 10.367935 9.136651 31 C 8.979492 10.111667 10.193815 9.151515 7.888630 32 H 7.913719 8.364065 8.099020 7.338892 6.830140 33 H 9.102873 10.067581 10.128241 9.226206 8.169201 34 H 5.111068 6.005545 5.852686 4.735870 3.543507 35 H 6.804322 8.074475 8.403945 7.546633 6.171402 36 H 2.932413 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255295 9.049232 8.674145 7.400717 6.416711 42 H 11.927481 12.924908 12.753911 11.544069 10.423581 43 H 11.064544 12.225135 12.328829 11.279848 10.015881 44 H 7.099234 8.258187 8.572063 7.795138 6.558498 45 H 5.426102 6.528206 6.829022 6.110363 4.919286 46 H 6.442520 7.429531 7.308334 6.150648 4.920402 47 H 6.778744 7.934584 8.089215 7.123594 5.811788 48 H 7.832749 8.935561 8.935736 7.822559 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641969 5.633952 6.461285 7.226137 7.233151 33 H 3.159574 3.675726 4.089450 4.089966 3.621208 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602633 10.032605 9.217936 37 H 8.342178 9.147968 10.518384 11.167565 10.526382 38 H 10.059772 10.636402 12.022196 12.855331 12.392432 39 H 8.152417 8.185666 9.468498 10.604082 10.586474 40 H 5.899040 6.126381 7.465024 8.475715 8.319287 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929833 4.987091 4.052829 45 H 3.462660 4.491469 5.717443 6.140855 5.435487 46 H 3.324069 3.654137 4.734221 5.439201 5.222372 47 H 4.008189 4.727354 5.639129 5.959723 5.405589 48 H 2.666691 3.192151 3.927896 4.235059 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012593 4.964660 0.000000 35 H 2.833296 7.123865 4.786841 3.481434 0.000000 36 H 7.858159 8.734140 8.552667 5.226872 5.206687 37 H 9.148975 8.367997 9.279036 5.639151 6.817558 38 H 11.046149 9.117425 10.907636 7.028890 8.943163 39 H 9.447335 7.395286 9.501455 5.023917 8.084839 40 H 7.130746 6.469620 7.582260 2.759457 5.630027 41 H 3.369485 5.291257 4.230541 3.170955 4.522796 42 H 3.390732 8.010128 4.857150 6.933382 6.064861 43 H 2.136296 8.022629 4.128640 6.557717 4.576865 44 H 2.807661 5.154800 2.684980 3.642344 2.563057 45 H 4.106988 4.595869 3.790689 2.555956 3.020458 46 H 4.248094 7.417254 6.255342 2.653776 3.062839 47 H 4.428316 8.595658 6.840212 3.884643 2.513980 48 H 3.064999 7.890092 5.743615 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313142 0.000000 38 H 4.713088 2.457439 0.000000 39 H 6.301825 4.959450 4.305412 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809940 10.094669 7.337688 5.436647 42 H 11.095402 12.250694 13.926895 11.579335 9.494003 43 H 9.730044 11.174306 13.144508 11.550561 9.240093 44 H 6.035823 7.110397 9.065764 8.310225 6.115991 45 H 4.829710 5.526724 7.346546 6.682420 4.607629 46 H 5.809676 6.878671 8.454960 6.376964 4.040921 47 H 5.372872 6.965425 8.864076 7.541855 5.154621 48 H 6.703385 8.112801 9.924998 8.087714 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987249 4.531881 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494978 6.393854 6.057147 4.767436 4.407279 47 H 4.896816 6.873349 5.984931 4.911369 4.822662 48 H 3.556672 5.131636 4.543203 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496679425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000025 0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 399. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3618 3371. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 399. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1331 708. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 0.000000045 -0.000000064 2 9 0.000000232 0.000000687 0.000000376 3 9 0.000000128 0.000000807 0.000000147 4 8 0.000000010 0.000000108 -0.000000089 5 7 0.000000015 -0.000000017 0.000000555 6 7 0.000000376 -0.000000288 0.000000426 7 7 0.000000370 -0.000000067 0.000000843 8 7 -0.000000153 -0.000000050 -0.000000375 9 7 -0.000000456 -0.000001450 -0.000000769 10 6 0.000000266 -0.000000222 0.000000552 11 6 0.000000463 0.000000106 0.000000647 12 6 0.000000206 0.000000044 0.000000308 13 6 0.000000069 0.000000376 0.000000102 14 6 0.000000008 0.000000310 -0.000000026 15 6 -0.000000119 0.000000507 -0.000000233 16 6 0.000000000 0.000000009 -0.000000100 17 6 -0.000000223 -0.000000202 -0.000000293 18 6 -0.000000179 -0.000000306 -0.000000248 19 6 -0.000000502 -0.000001200 -0.000000780 20 6 -0.000000190 -0.000000540 -0.000000372 21 6 -0.000000219 -0.000000805 -0.000000323 22 6 -0.000000076 -0.000001096 -0.000000543 23 6 -0.000000322 -0.000001034 -0.000000491 24 6 -0.000000357 -0.000000820 -0.000000404 25 6 -0.000000151 -0.000000622 -0.000000473 26 6 0.000000144 0.000000509 0.000000174 27 6 0.000000076 0.000000539 0.000000170 28 6 0.000000112 0.000000766 0.000000230 29 6 0.000000235 0.000000975 0.000000344 30 6 0.000000238 0.000000923 0.000000440 31 6 0.000000187 0.000000701 0.000000314 32 1 0.000000278 -0.000000446 0.000000618 33 1 0.000000334 0.000000326 0.000000707 34 1 -0.000000039 -0.000000066 -0.000000009 35 1 0.000000065 0.000000471 0.000000065 36 1 -0.000000158 -0.000000360 -0.000000228 37 1 -0.000000211 -0.000000745 -0.000000320 38 1 -0.000000295 -0.000001170 -0.000000525 39 1 -0.000000375 -0.000000809 -0.000000616 40 1 -0.000000258 -0.000000401 -0.000000462 41 1 0.000000023 0.000000407 0.000000049 42 1 0.000000254 0.000001143 0.000000402 43 1 0.000000289 0.000001088 0.000000511 44 1 0.000000233 0.000000235 0.000000434 45 1 0.000000141 -0.000000031 0.000000291 46 1 -0.000000176 0.000000417 -0.000000370 47 1 -0.000000166 0.000000546 -0.000000386 48 1 -0.000000075 0.000000701 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001450 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000035 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -2.82D-11 DEPred=-5.98D-12 R= 4.72D+00 Trust test= 4.72D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.60383749D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 -0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11162 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 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-0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.470146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977460 6.695194 2 9 0 -2.003127 10.812771 2.790486 3 9 0 2.382340 9.359623 -0.049468 4 8 0 1.084526 8.430849 4.470816 5 7 0 1.112612 11.208232 5.094554 6 7 0 2.114127 10.936092 5.958477 7 7 0 2.699027 12.629227 4.575615 8 7 0 -0.487529 7.380556 6.491534 9 7 0 3.764024 4.202908 11.977356 10 6 0 3.038410 11.812928 5.606694 11 6 0 1.479348 12.215170 4.279711 12 6 0 -0.110888 10.438683 5.110349 13 6 0 -0.054232 9.196516 4.177880 14 6 0 -1.351267 8.341291 4.376550 15 6 0 -1.364430 7.115301 3.453918 16 6 0 -1.472845 7.893715 5.807504 17 6 0 -2.182969 7.278223 8.052155 18 6 0 -0.862870 7.032148 7.771469 19 6 0 2.980637 4.685583 11.266069 20 6 0 0.124825 6.437176 8.682565 21 6 0 -0.109507 6.367917 10.064137 22 6 0 0.820641 5.792475 10.914129 23 6 0 2.016764 5.277913 10.392551 24 6 0 2.266451 5.349244 9.015128 25 6 0 1.326676 5.924065 8.173671 26 6 0 0.066394 9.648061 2.726279 27 6 0 1.183172 9.291831 1.968386 28 6 0 1.294980 9.718865 0.653795 29 6 0 0.327568 10.500711 0.041347 30 6 0 -0.791195 10.863463 0.784799 31 6 0 -0.900686 10.436257 2.098350 32 1 0 3.989777 11.868471 6.118710 33 1 0 0.834726 12.611528 3.507643 34 1 0 0.911037 7.992839 5.326938 35 1 0 -2.211546 8.973724 4.140460 36 1 0 -2.733154 7.070296 8.958601 37 1 0 -1.019372 6.782838 10.485359 38 1 0 0.631904 5.746204 11.981250 39 1 0 3.191835 4.951985 8.611898 40 1 0 1.515534 5.972934 7.107174 41 1 0 1.958837 8.682246 2.414587 42 1 0 0.449154 10.815775 -0.988875 43 1 0 -1.580374 11.473015 0.358547 44 1 0 -0.939875 11.090000 4.828560 45 1 0 -0.258182 10.114518 6.141991 46 1 0 -0.481611 6.497543 3.633670 47 1 0 -2.257024 6.511267 3.636141 48 1 0 -1.367282 7.422573 2.405304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442846 3.895247 5.611643 2.846699 0.000000 6 N 5.923761 5.196456 6.217122 3.090219 1.350354 7 N 7.629521 5.347565 5.672919 4.499330 2.192085 8 N 2.556217 5.270189 7.411988 2.767269 4.377569 9 N 9.350106 12.702318 13.158467 9.022380 10.172390 10 C 7.206471 5.860754 6.200106 4.067719 2.082461 11 C 6.598673 4.038830 5.264156 3.809657 1.346250 12 C 4.088240 3.016997 5.831318 2.422687 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008111 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599016 2.960090 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263673 17 C 1.715054 6.341177 9.529458 4.983077 5.920576 18 C 2.543572 6.356374 8.781548 4.079587 5.339296 19 C 8.190032 11.585156 12.257487 7.987348 9.171808 20 C 3.983391 7.641374 9.480795 4.757583 6.050828 21 C 4.700281 8.732040 10.837187 6.080020 7.044074 22 C 6.074745 9.958444 11.634600 6.967563 7.955069 23 C 6.765588 10.226708 11.217387 6.773258 8.003433 24 C 6.297203 9.318025 9.912793 5.616405 7.143527 25 C 4.981807 7.997857 8.974269 4.478140 6.119575 26 C 5.266008 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033971 4.687410 29 C 7.840895 3.617635 2.352110 4.947475 5.162536 30 C 6.927193 2.343956 3.609552 4.798194 4.724123 31 C 5.606861 1.355062 4.068234 3.686641 3.691416 32 H 7.989827 6.935883 6.850153 4.793045 3.124563 33 H 6.787552 3.435586 5.061921 4.297462 2.136527 34 H 4.110214 4.783090 5.739213 0.977188 3.230075 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844215 37 H 4.424573 8.741808 11.366357 6.581570 7.293165 38 H 6.771749 10.820519 12.683020 7.988668 8.802920 39 H 7.122529 9.758344 9.752016 5.804465 7.472316 40 H 4.925497 7.378264 7.964832 3.630083 5.623285 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874429 4.505248 2.596166 5.991644 6.132072 43 H 7.368067 2.555185 4.509546 5.767774 5.454543 44 H 4.155987 2.315406 6.150324 3.361141 2.073025 45 H 3.492621 3.842522 6.773211 2.725882 2.042647 46 H 4.210572 4.652651 5.473502 2.625124 5.183273 47 H 3.465308 4.391188 6.574233 3.943024 5.961786 48 H 4.611168 3.470750 4.882391 3.360703 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432219 0.000000 9 N 9.180677 11.266004 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951093 0.000000 11 C 2.203915 1.321597 5.668709 11.343272 2.086470 12 C 2.432577 3.602784 3.376636 10.052643 3.471741 13 C 3.301277 4.418385 2.972954 10.017336 4.295527 14 C 4.609169 5.901771 2.478349 10.053093 5.730164 15 C 5.742091 6.940696 3.172763 10.364944 6.788751 16 C 4.705870 6.430174 1.304637 8.894601 5.979295 17 C 6.019013 8.034516 2.306626 7.760895 7.335300 18 C 5.233567 7.363959 1.378587 6.863106 6.539273 19 C 8.245619 10.389560 6.487468 1.163013 9.101149 20 C 5.623008 7.863527 2.462835 5.393642 6.844609 21 C 6.532167 8.787249 3.732536 4.832382 7.708847 22 C 7.258676 9.510324 4.877771 3.510083 8.326657 23 C 7.189261 9.399151 5.090238 2.592327 8.164227 24 C 6.370179 8.537830 4.251959 3.511639 7.347962 25 C 5.536025 7.732306 2.870939 4.834363 6.648166 26 C 4.037244 4.386132 4.430074 11.353615 4.670795 27 C 4.414873 4.498186 5.186819 11.521173 4.799493 28 C 5.503844 5.081558 6.536377 12.835302 5.652952 29 C 6.196271 5.542020 7.211426 13.926229 6.328007 30 C 5.934064 5.447005 6.692510 13.798056 6.230412 31 C 4.923364 4.889161 5.367315 12.578112 5.451622 32 H 2.100731 2.150797 6.350327 9.650676 1.081825 33 H 3.232730 2.148603 6.165634 12.289090 3.146427 34 H 3.241759 5.025683 1.920199 8.168915 4.381445 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887760 8.923052 3.350449 7.716743 8.187721 37 H 6.896448 9.106692 4.073176 5.635865 8.097455 38 H 8.087380 10.319517 5.836199 3.491699 9.123123 39 H 6.634126 8.687606 4.891995 3.494971 7.491818 40 H 5.129401 7.219119 2.524415 5.648661 6.219013 41 H 4.202748 4.560328 4.929564 10.713063 4.599587 42 H 7.145090 6.270095 8.284602 14.927877 7.155424 43 H 6.730293 6.118314 7.453594 14.711008 6.999411 44 H 3.259959 3.959143 4.090242 10.984717 4.117629 45 H 2.517242 4.185974 2.765742 9.229126 3.746819 46 H 5.642987 6.971461 2.991176 9.638872 6.673582 47 H 6.639222 7.929343 3.469877 10.543121 7.748052 48 H 6.090161 6.953731 4.180073 11.327874 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387404 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897259 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969480 2.522980 1.504239 2.481340 17 C 7.212305 4.789180 4.818857 3.915598 4.673364 18 C 6.673985 4.387655 4.272267 3.671221 4.347381 19 C 10.380643 8.974886 8.933162 8.921607 9.263522 20 C 7.389524 5.369204 5.285661 4.934194 5.478730 21 C 8.377017 6.411798 6.530854 6.146936 6.769668 22 C 9.257451 7.492587 7.598023 7.345311 7.885376 23 C 9.261812 7.685188 7.633257 7.544547 7.934298 24 C 8.377627 6.841157 6.601972 6.599745 6.872358 25 C 7.400286 5.642013 5.346231 5.237604 5.562119 26 C 3.316570 2.517995 1.524987 2.537874 2.998597 27 C 3.738429 3.586334 2.534189 3.623005 3.665292 28 C 4.405995 4.728158 3.809514 4.770665 4.657435 29 C 4.714838 5.088307 4.354032 5.125970 5.096028 30 C 4.381426 4.399277 3.851600 4.424444 4.636972 31 C 3.686113 3.113827 2.564739 3.127634 3.616817 32 H 3.131193 4.458312 5.221127 6.633466 7.639455 33 H 1.081077 2.860788 3.591903 4.875294 5.920109 34 H 4.387224 2.659585 1.923777 2.478443 3.075065 35 H 4.914170 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747290 5.878157 4.951790 5.672474 37 H 8.617651 6.563634 6.822143 6.313199 7.047749 38 H 10.093532 8.353465 8.559674 8.276407 8.864263 39 H 8.628691 7.298814 6.943595 7.075687 7.214170 40 H 6.852836 5.155140 4.629947 4.613456 4.790143 41 H 4.023699 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136479 5.437900 6.176761 6.059786 43 H 5.028740 5.080241 4.700942 5.099464 5.349544 44 H 2.723946 1.091256 2.189299 2.815840 4.227070 45 H 3.301490 1.091359 2.177626 2.730559 4.176700 46 H 6.078979 4.224997 2.786265 2.169696 1.092385 47 H 6.849026 4.712089 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230630 0.000000 21 C 4.722889 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452479 2.424805 23 C 6.327910 5.207346 4.270796 1.429314 2.801317 24 C 5.544864 4.944251 3.764505 2.453007 2.425027 25 C 4.161200 3.763790 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297913 6.766870 27 C 4.873190 7.238630 6.555016 10.530685 7.372202 28 C 6.128029 8.531623 7.907974 11.865738 8.752137 29 C 6.579246 8.992233 8.555867 12.916999 9.551129 30 C 5.874658 8.222253 7.968543 12.737737 9.099770 31 C 4.533178 6.860409 6.616167 11.497042 7.771499 32 H 6.762823 7.931669 7.047682 8.894243 7.142141 33 H 5.733411 7.629103 7.224371 11.296846 8.087423 34 H 2.433858 4.184538 3.169449 7.105946 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829287 2.742234 2.729808 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034314 2.687010 4.593496 2.152080 41 H 4.889796 7.134985 6.275431 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520282 8.783564 8.671074 13.632538 9.877077 44 H 3.385059 5.144560 5.013264 9.890830 6.134796 45 H 2.553283 3.924041 3.538623 8.137534 4.485985 46 H 2.767200 4.798655 4.189575 8.574607 5.085543 47 H 2.690895 4.482732 4.394988 9.433028 5.580779 48 H 3.436289 5.707286 5.403942 10.242494 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039555 9.081592 9.037359 7.929041 6.717926 27 C 8.704107 9.612661 9.368723 8.147028 7.061729 28 C 10.087417 10.996181 10.727833 9.484157 8.423185 29 C 10.850223 11.858667 11.716587 10.527375 9.385020 30 C 10.333477 11.441864 11.462631 10.367937 9.136655 31 C 8.979483 10.111658 10.193811 9.151517 7.888633 32 H 7.913698 8.364042 8.099009 7.338897 6.830149 33 H 9.102850 10.067558 10.128232 9.226212 8.169210 34 H 5.111061 6.005538 5.852683 4.735873 3.543511 35 H 6.804318 8.074472 8.403943 7.546635 6.171404 36 H 2.932417 4.252807 5.275469 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255288 9.049225 8.674142 7.400721 6.416715 42 H 11.927473 12.924900 12.753908 11.544072 10.423585 43 H 11.064536 12.225126 12.328825 11.279850 10.015885 44 H 7.099215 8.258168 8.572052 7.795137 6.558499 45 H 5.426081 6.528186 6.829011 6.110362 4.919288 46 H 6.442528 7.429540 7.308341 6.150652 4.920406 47 H 6.778754 7.934595 8.089221 7.123596 5.811789 48 H 7.832753 8.935566 8.935740 7.822563 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641963 5.633941 6.461272 7.226125 7.233142 33 H 3.159589 3.675747 4.089472 4.089984 3.621220 34 H 3.196342 3.611275 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342165 9.147955 10.518371 11.167552 10.526369 38 H 10.059760 10.636391 12.022185 12.855319 12.392420 39 H 8.152424 8.185674 9.468506 10.604090 10.586481 40 H 5.899051 6.126393 7.465035 8.475726 8.319297 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987091 4.052829 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324068 3.654138 4.734221 5.439201 5.222372 47 H 4.008190 4.727355 5.639131 5.959725 5.405591 48 H 2.666692 3.192153 3.927898 4.235061 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490852 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012590 4.964670 0.000000 35 H 2.833296 7.123864 4.786841 3.481435 0.000000 36 H 7.858159 8.734143 8.552658 5.226872 5.206688 37 H 9.148960 8.367967 9.279000 5.639140 6.817551 38 H 11.046136 9.117392 10.907604 7.028880 8.943158 39 H 9.447342 7.395301 9.501473 5.023923 8.084842 40 H 7.130756 6.469644 7.582286 2.759470 5.630031 41 H 3.369485 5.291245 4.230563 3.170954 4.522796 42 H 3.390732 8.010115 4.857167 6.933383 6.064862 43 H 2.136296 8.022621 4.128647 6.557717 4.576865 44 H 2.807661 5.154801 2.684972 3.642343 2.563056 45 H 4.106989 4.595873 3.790685 2.555955 3.020459 46 H 4.248093 7.417250 6.255353 2.653778 3.062839 47 H 4.428317 8.595656 6.840220 3.884644 2.513980 48 H 3.064999 7.890087 5.743627 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809929 10.094659 7.337697 5.436659 42 H 11.095403 12.250682 13.926884 11.579343 9.494013 43 H 9.730044 11.174292 13.144495 11.550568 9.240103 44 H 6.035819 7.110369 9.065739 8.310230 6.116002 45 H 4.829707 5.526695 7.346521 6.682425 4.607642 46 H 5.809680 6.878679 8.454970 6.376967 4.040920 47 H 5.372876 6.965438 8.864089 7.541855 5.154616 48 H 6.703388 8.112805 9.925004 8.087717 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987249 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494979 6.393855 6.057147 4.767435 4.407279 47 H 4.896817 6.873351 5.984932 4.911368 4.822662 48 H 3.556674 5.131638 4.543203 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498403107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000022 -0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1351 735. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 0.000000088 -0.000000148 2 9 0.000000222 0.000000680 0.000000403 3 9 0.000000102 0.000000795 0.000000178 4 8 -0.000000006 0.000000120 0.000000060 5 7 0.000000366 0.000000005 0.000000393 6 7 0.000000116 -0.000000220 0.000000518 7 7 0.000000362 -0.000000072 0.000000690 8 7 -0.000000020 -0.000000167 -0.000000099 9 7 -0.000000398 -0.000001491 -0.000000716 10 6 0.000000298 -0.000000281 0.000000609 11 6 0.000000289 0.000000147 0.000000678 12 6 0.000000142 0.000000131 0.000000357 13 6 0.000000071 0.000000168 0.000000137 14 6 -0.000000011 0.000000362 -0.000000068 15 6 -0.000000110 0.000000506 -0.000000294 16 6 -0.000000170 0.000000197 -0.000000147 17 6 -0.000000058 -0.000000263 -0.000000225 18 6 -0.000000163 -0.000000310 -0.000000258 19 6 -0.000000318 -0.000001308 -0.000000605 20 6 -0.000000217 -0.000000567 -0.000000368 21 6 -0.000000235 -0.000000764 -0.000000445 22 6 -0.000000456 -0.000000946 -0.000000441 23 6 -0.000000289 -0.000001050 -0.000000588 24 6 -0.000000261 -0.000000799 -0.000000669 25 6 -0.000000334 -0.000000524 -0.000000461 26 6 0.000000086 0.000000519 0.000000205 27 6 0.000000106 0.000000555 0.000000122 28 6 0.000000164 0.000000783 0.000000203 29 6 0.000000192 0.000000958 0.000000368 30 6 0.000000250 0.000000939 0.000000385 31 6 0.000000205 0.000000716 0.000000346 32 1 0.000000302 -0.000000448 0.000000632 33 1 0.000000400 0.000000283 0.000000753 34 1 -0.000000060 0.000000005 -0.000000157 35 1 0.000000043 0.000000453 0.000000065 36 1 -0.000000152 -0.000000341 -0.000000324 37 1 -0.000000170 -0.000000806 -0.000000324 38 1 -0.000000296 -0.000001205 -0.000000467 39 1 -0.000000311 -0.000000822 -0.000000626 40 1 -0.000000223 -0.000000399 -0.000000430 41 1 0.000000041 0.000000393 0.000000038 42 1 0.000000245 0.000001140 0.000000414 43 1 0.000000304 0.000001076 0.000000514 44 1 0.000000234 0.000000220 0.000000469 45 1 0.000000147 -0.000000098 0.000000266 46 1 -0.000000162 0.000000385 -0.000000365 47 1 -0.000000164 0.000000564 -0.000000372 48 1 -0.000000077 0.000000691 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001491 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000029 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -3.14D-11 DEPred=-4.47D-12 R= 7.02D+00 Trust test= 7.02D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.23021607D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.937471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977468 6.695199 2 9 0 -2.003128 10.812771 2.790485 3 9 0 2.382337 9.359615 -0.049471 4 8 0 1.084528 8.430856 4.470819 5 7 0 1.112613 11.208237 5.094550 6 7 0 2.114121 10.936105 5.958484 7 7 0 2.699034 12.629223 4.575606 8 7 0 -0.487527 7.380561 6.491538 9 7 0 3.764022 4.202895 11.977353 10 6 0 3.038408 11.812935 5.606697 11 6 0 1.479357 12.215165 4.279698 12 6 0 -0.110889 10.438689 5.110346 13 6 0 -0.054231 9.196520 4.177880 14 6 0 -1.351266 8.341295 4.376553 15 6 0 -1.364429 7.115303 3.453924 16 6 0 -1.472843 7.893722 5.807508 17 6 0 -2.182967 7.278229 8.052158 18 6 0 -0.862868 7.032151 7.771472 19 6 0 2.980635 4.685573 11.266068 20 6 0 0.124825 6.437176 8.682567 21 6 0 -0.109515 6.367898 10.064137 22 6 0 0.820632 5.792453 10.914127 23 6 0 2.016763 5.277907 10.392551 24 6 0 2.266458 5.349257 9.015130 25 6 0 1.326684 5.924081 8.173674 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183170 9.291830 1.968385 28 6 0 1.294977 9.718860 0.653793 29 6 0 0.327564 10.500704 0.041344 30 6 0 -0.791198 10.863459 0.784796 31 6 0 -0.900687 10.436255 2.098349 32 1 0 3.989772 11.868482 6.118718 33 1 0 0.834740 12.611515 3.507621 34 1 0 0.911038 7.992845 5.326940 35 1 0 -2.211545 8.973726 4.140462 36 1 0 -2.733152 7.070304 8.958604 37 1 0 -1.019386 6.782806 10.485359 38 1 0 0.631889 5.746167 11.981247 39 1 0 3.191847 4.952009 8.611900 40 1 0 1.515547 5.972964 7.107179 41 1 0 1.958836 8.682245 2.414587 42 1 0 0.449149 10.815766 -0.988879 43 1 0 -1.580377 11.473009 0.358543 44 1 0 -0.939875 11.090006 4.828556 45 1 0 -0.258181 10.114527 6.141989 46 1 0 -0.481610 6.497545 3.633677 47 1 0 -2.257022 6.511269 3.636148 48 1 0 -1.367281 7.422572 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442845 3.895247 5.611644 2.846696 0.000000 6 N 5.923755 5.196457 6.217136 3.090224 1.350354 7 N 7.629520 5.347568 5.672915 4.499322 2.192085 8 N 2.556217 5.270190 7.411988 2.767270 4.377571 9 N 9.350106 12.702324 13.158469 9.022383 10.172402 10 C 7.206466 5.860756 6.200116 4.067718 2.082461 11 C 6.598674 4.038832 5.264146 3.809647 1.346250 12 C 4.088240 3.016996 5.831319 2.422687 1.445479 13 C 4.036571 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716196 3.810428 5.599015 2.960091 5.057618 16 C 1.738015 4.231368 7.163480 2.935199 4.263672 17 C 1.715054 6.341178 9.529457 4.983078 5.920578 18 C 2.543572 6.356376 8.781548 4.079588 5.339300 19 C 8.190032 11.585161 12.257489 7.987351 9.171820 20 C 3.983391 7.641377 9.480796 4.757584 6.050835 21 C 4.700281 8.732049 10.837193 6.080028 7.044094 22 C 6.074745 9.958453 11.634606 6.967570 7.955089 23 C 6.765589 10.226713 11.217388 6.773261 8.003443 24 C 6.297203 9.318023 9.912789 5.616402 7.143525 25 C 4.981808 7.997854 8.974264 4.478136 6.119570 26 C 5.266007 2.375624 3.626511 2.358306 3.022819 27 C 6.424584 3.625135 2.348262 2.648241 3.667493 28 C 7.594473 4.079165 1.343870 4.033972 4.687412 29 C 7.840894 3.617635 2.352110 4.947475 5.162538 30 C 6.927191 2.343956 3.609552 4.798194 4.724124 31 C 5.606860 1.355061 4.068234 3.686641 3.691417 32 H 7.989821 6.935886 6.850169 4.793046 3.124562 33 H 6.787556 3.435587 5.061898 4.297448 2.136527 34 H 4.110212 4.783090 5.739213 0.977188 3.230074 35 H 2.843673 2.290843 6.229622 3.356775 4.117444 36 H 2.449403 7.251531 10.609175 6.046983 6.844217 37 H 4.424573 8.741822 11.366367 6.581581 7.293194 38 H 6.771749 10.820531 12.683029 7.988677 8.802948 39 H 7.122530 9.758339 9.752008 5.804458 7.472306 40 H 4.925499 7.378256 7.964821 3.630070 5.623266 41 H 6.562143 4.514155 2.590321 2.248489 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132074 43 H 7.368066 2.555185 4.509546 5.767774 5.454545 44 H 4.155988 2.315405 6.150324 3.361141 2.073026 45 H 3.492620 3.842521 6.773212 2.725881 2.042647 46 H 4.210571 4.652652 5.473501 2.625126 5.183273 47 H 3.465308 4.391187 6.574231 3.943025 5.961785 48 H 4.611167 3.470750 4.882388 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432218 0.000000 9 N 9.180690 11.266014 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951105 0.000000 11 C 2.203915 1.321597 5.668709 11.343282 2.086470 12 C 2.432576 3.602784 3.376640 10.052654 3.471741 13 C 3.301281 4.418382 2.972956 10.017341 4.295528 14 C 4.609170 5.901769 2.478349 10.053093 5.730164 15 C 5.742095 6.940693 3.172762 10.364939 6.788752 16 C 4.705868 6.430172 1.304637 8.894602 5.979293 17 C 6.019011 8.034518 2.306626 7.760896 7.335298 18 C 5.233569 7.363961 1.378587 6.863107 6.539274 19 C 8.245632 10.389570 6.487468 1.163013 9.101160 20 C 5.623014 7.863531 2.462835 5.393642 6.844613 21 C 6.532186 8.787269 3.732538 4.832382 7.708866 22 C 7.258696 9.510345 4.877773 3.510083 8.326677 23 C 7.189272 9.399159 5.090238 2.592327 8.164236 24 C 6.370178 8.537822 4.251958 3.511639 7.347957 25 C 5.536020 7.732294 2.870937 4.834363 6.648156 26 C 4.037251 4.386130 4.430075 11.353619 4.670799 27 C 4.414884 4.498181 5.186819 11.521176 4.799500 28 C 5.503856 5.081555 6.536378 12.835306 5.652960 29 C 6.196281 5.542020 7.211426 13.926232 6.328015 30 C 5.934071 5.447007 6.692510 13.798060 6.230419 31 C 4.923369 4.889162 5.367316 12.578117 5.451626 32 H 2.100731 2.150797 6.350326 9.650689 1.081825 33 H 3.232730 2.148603 6.165633 12.289099 3.146427 34 H 3.241764 5.025677 1.920199 8.168919 4.381445 35 H 5.086012 6.137246 3.322344 10.949205 6.145971 36 H 6.887757 8.923055 3.350449 7.716744 8.187719 37 H 6.896474 9.106724 4.073179 5.635865 8.097483 38 H 8.087406 10.319548 5.836201 3.491699 9.123152 39 H 6.634118 8.687586 4.891993 3.494972 7.491802 40 H 5.129382 7.219092 2.524411 5.648661 6.218989 41 H 4.202762 4.560321 4.929564 10.713066 4.599594 42 H 7.145101 6.270096 8.284602 14.927881 7.155434 43 H 6.730298 6.118317 7.453595 14.711013 6.999417 44 H 3.259956 3.959145 4.090246 10.984728 4.117629 45 H 2.517237 4.185974 2.765746 9.229137 3.746816 46 H 5.642992 6.971456 2.991174 9.638866 6.673583 47 H 6.639225 7.929340 3.469875 10.543114 7.748052 48 H 6.090166 6.953727 4.180072 11.327869 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897254 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212309 4.789183 4.818857 3.915598 4.673362 18 C 6.673989 4.387660 4.272269 3.671221 4.347378 19 C 10.380653 8.974897 8.933166 8.921608 9.263517 20 C 7.389530 5.369211 5.285664 4.934194 5.478726 21 C 8.377038 6.411816 6.530863 6.146938 6.769663 22 C 9.257472 7.492604 7.598032 7.345313 7.885370 23 C 9.261820 7.685197 7.633261 7.544547 7.934294 24 C 8.377621 6.841157 6.601971 6.599744 6.872355 25 C 7.400277 5.642011 5.346228 5.237602 5.562116 26 C 3.316564 2.517995 1.524987 2.537873 2.998597 27 C 3.738420 3.586335 2.534190 3.623004 3.665291 28 C 4.405987 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125969 5.096027 30 C 4.381423 4.399276 3.851600 4.424444 4.636972 31 C 3.686111 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221130 6.633467 7.639457 33 H 1.081077 2.860789 3.591895 4.875289 5.920100 34 H 4.387218 2.659586 1.923776 2.478441 3.075064 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130620 5.747293 5.878158 4.951790 5.672472 37 H 8.617683 6.563658 6.822157 6.313204 7.047743 38 H 10.093561 8.353487 8.559686 8.276410 8.864257 39 H 8.628675 7.298808 6.943590 7.075684 7.214167 40 H 6.852812 5.155128 4.629937 4.613451 4.790143 41 H 4.023688 3.825699 2.725091 3.862944 3.818326 42 H 5.547752 6.136479 5.437899 6.176760 6.059785 43 H 5.028740 5.080241 4.700942 5.099463 5.349544 44 H 2.723951 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730558 4.176700 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712088 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764506 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766873 27 C 4.873190 7.238630 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865741 8.752138 29 C 6.579245 8.992233 8.555867 12.917003 9.551131 30 C 5.874658 8.222253 7.968544 12.737741 9.099772 31 C 4.533178 6.860410 6.616168 11.497047 7.771502 32 H 6.762820 7.931665 7.047681 8.894254 7.142144 33 H 5.733410 7.629109 7.224375 11.296854 8.087429 34 H 2.433856 4.184538 3.169450 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829290 2.742230 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883301 4.634008 2.675856 3.408422 40 H 3.782715 4.034316 2.687010 4.593497 2.152080 41 H 4.889796 7.134984 6.275432 9.765561 6.905904 42 H 7.643511 10.058954 9.632283 13.934540 10.621398 43 H 6.520282 8.783564 8.671075 13.632542 9.877079 44 H 3.385061 5.144563 5.013269 9.890840 6.134804 45 H 2.553283 3.924045 3.538629 8.137546 4.485993 46 H 2.767199 4.798652 4.189571 8.574600 5.085538 47 H 2.690895 4.482729 4.394984 9.433021 5.580773 48 H 3.436289 5.707284 5.403940 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039563 9.081600 9.037362 7.929039 6.717923 27 C 8.704114 9.612668 9.368726 8.147025 7.061724 28 C 10.087423 10.996188 10.727835 9.484153 8.423181 29 C 10.850230 11.858675 11.716590 10.527371 9.385016 30 C 10.333485 11.441872 11.462634 10.367935 9.136651 31 C 8.979491 10.111666 10.193815 9.151515 7.888630 32 H 7.913716 8.364062 8.099018 7.338890 6.830139 33 H 9.102871 10.067579 10.128240 9.226205 8.169201 34 H 5.111068 6.005544 5.852686 4.735871 3.543508 35 H 6.804322 8.074475 8.403945 7.546634 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255295 9.049232 8.674144 7.400717 6.416711 42 H 11.927480 12.924907 12.753911 11.544069 10.423581 43 H 11.064544 12.225134 12.328828 11.279848 10.015881 44 H 7.099233 8.258186 8.572062 7.795138 6.558498 45 H 5.426100 6.528205 6.829022 6.110363 4.919286 46 H 6.442521 7.429532 7.308335 6.150648 4.920403 47 H 6.778745 7.934585 8.089215 7.123594 5.811788 48 H 7.832749 8.935561 8.935736 7.822559 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641969 5.633952 6.461285 7.226137 7.233151 33 H 3.159575 3.675726 4.089451 4.089966 3.621209 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602633 10.032605 9.217936 37 H 8.342178 9.147967 10.518383 11.167564 10.526382 38 H 10.059771 10.636402 12.022195 12.855330 12.392431 39 H 8.152418 8.185666 9.468498 10.604083 10.586475 40 H 5.899041 6.126382 7.465024 8.475716 8.319287 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929833 4.987091 4.052829 45 H 3.462660 4.491469 5.717443 6.140855 5.435487 46 H 3.324069 3.654138 4.734221 5.439201 5.222372 47 H 4.008190 4.727354 5.639130 5.959723 5.405590 48 H 2.666692 3.192151 3.927896 4.235059 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119217 4.162229 0.000000 34 H 4.435809 5.012592 4.964660 0.000000 35 H 2.833296 7.123864 4.786841 3.481434 0.000000 36 H 7.858159 8.734139 8.552666 5.226872 5.206687 37 H 9.148974 8.367994 9.279033 5.639150 6.817558 38 H 11.046148 9.117421 10.907634 7.028889 8.943163 39 H 9.447336 7.395285 9.501455 5.023917 8.084839 40 H 7.130746 6.469620 7.582261 2.759458 5.630027 41 H 3.369485 5.291257 4.230541 3.170955 4.522796 42 H 3.390732 8.010128 4.857150 6.933382 6.064861 43 H 2.136296 8.022629 4.128641 6.557717 4.576865 44 H 2.807661 5.154800 2.684980 3.642344 2.563057 45 H 4.106988 4.595869 3.790689 2.555956 3.020458 46 H 4.248094 7.417254 6.255342 2.653777 3.062839 47 H 4.428317 8.595657 6.840213 3.884643 2.513980 48 H 3.064999 7.890092 5.743616 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313143 0.000000 38 H 4.713088 2.457439 0.000000 39 H 6.301825 4.959450 4.305412 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809939 10.094668 7.337689 5.436647 42 H 11.095402 12.250694 13.926894 11.579335 9.494003 43 H 9.730044 11.174305 13.144507 11.550561 9.240094 44 H 6.035822 7.110395 9.065762 8.310225 6.115991 45 H 4.829710 5.526722 7.346545 6.682421 4.607629 46 H 5.809677 6.878671 8.454961 6.376964 4.040920 47 H 5.372872 6.965426 8.864077 7.541855 5.154620 48 H 6.703386 8.112801 9.924999 8.087714 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987249 4.531881 0.000000 45 H 4.567288 7.200093 6.086207 1.772392 0.000000 46 H 3.494978 6.393854 6.057147 4.767436 4.407279 47 H 4.896816 6.873349 5.984931 4.911369 4.822662 48 H 3.556672 5.131637 4.543203 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497012283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000020 0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1331 708. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 0.000000053 -0.000000083 2 9 0.000000223 0.000000692 0.000000377 3 9 0.000000147 0.000000800 0.000000134 4 8 -0.000000023 0.000000092 -0.000000048 5 7 0.000000237 -0.000000009 0.000000642 6 7 0.000000198 -0.000000200 0.000000228 7 7 0.000000499 0.000000099 0.000000746 8 7 -0.000000203 -0.000000050 -0.000000325 9 7 -0.000000429 -0.000001468 -0.000000745 10 6 0.000000285 -0.000000392 0.000000734 11 6 0.000000167 -0.000000078 0.000000680 12 6 0.000000249 0.000000142 0.000000333 13 6 0.000000080 0.000000358 0.000000079 14 6 -0.000000009 0.000000306 -0.000000030 15 6 -0.000000109 0.000000516 -0.000000228 16 6 0.000000044 0.000000015 -0.000000128 17 6 -0.000000157 -0.000000228 -0.000000247 18 6 -0.000000134 -0.000000338 -0.000000205 19 6 -0.000000336 -0.000001301 -0.000000634 20 6 -0.000000186 -0.000000570 -0.000000273 21 6 -0.000000232 -0.000000760 -0.000000529 22 6 -0.000000378 -0.000000958 -0.000000483 23 6 -0.000000315 -0.000001040 -0.000000480 24 6 -0.000000309 -0.000000800 -0.000000690 25 6 -0.000000349 -0.000000529 -0.000000472 26 6 0.000000151 0.000000505 0.000000170 27 6 0.000000039 0.000000551 0.000000196 28 6 0.000000098 0.000000766 0.000000251 29 6 0.000000234 0.000000979 0.000000332 30 6 0.000000221 0.000000930 0.000000452 31 6 0.000000234 0.000000668 0.000000329 32 1 0.000000312 -0.000000421 0.000000608 33 1 0.000000370 0.000000346 0.000000710 34 1 -0.000000021 -0.000000043 -0.000000058 35 1 0.000000058 0.000000466 0.000000064 36 1 -0.000000138 -0.000000352 -0.000000276 37 1 -0.000000147 -0.000000774 -0.000000318 38 1 -0.000000265 -0.000001187 -0.000000469 39 1 -0.000000317 -0.000000845 -0.000000605 40 1 -0.000000234 -0.000000420 -0.000000430 41 1 0.000000030 0.000000406 0.000000037 42 1 0.000000256 0.000001143 0.000000402 43 1 0.000000291 0.000001089 0.000000507 44 1 0.000000243 0.000000215 0.000000444 45 1 0.000000126 -0.000000036 0.000000261 46 1 -0.000000182 0.000000417 -0.000000373 47 1 -0.000000165 0.000000548 -0.000000386 48 1 -0.000000076 0.000000698 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001468 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000034 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 5.32D-11 DEPred=-3.94D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.96156508D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64881 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 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-0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.651712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977457 6.695192 2 9 0 -2.003127 10.812770 2.790487 3 9 0 2.382341 9.359626 -0.049469 4 8 0 1.084526 8.430848 4.470815 5 7 0 1.112611 11.208230 5.094556 6 7 0 2.114127 10.936088 5.958477 7 7 0 2.699026 12.629227 4.575619 8 7 0 -0.487529 7.380555 6.491533 9 7 0 3.764025 4.202912 11.977357 10 6 0 3.038410 11.812925 5.606696 11 6 0 1.479347 12.215170 4.279715 12 6 0 -0.110889 10.438681 5.110349 13 6 0 -0.054232 9.196515 4.177879 14 6 0 -1.351267 8.341290 4.376549 15 6 0 -1.364429 7.115300 3.453916 16 6 0 -1.472845 7.893713 5.807502 17 6 0 -2.182969 7.278221 8.052153 18 6 0 -0.862870 7.032146 7.771468 19 6 0 2.980637 4.685586 11.266071 20 6 0 0.124825 6.437176 8.682564 21 6 0 -0.109504 6.367924 10.064137 22 6 0 0.820643 5.792484 10.914130 23 6 0 2.016764 5.277916 10.392552 24 6 0 2.266449 5.349239 9.015127 25 6 0 1.326674 5.924060 8.173670 26 6 0 0.066394 9.648061 2.726279 27 6 0 1.183172 9.291833 1.968385 28 6 0 1.294980 9.718867 0.653795 29 6 0 0.327568 10.500714 0.041348 30 6 0 -0.791196 10.863465 0.784800 31 6 0 -0.900686 10.436257 2.098351 32 1 0 3.989778 11.868467 6.118710 33 1 0 0.834723 12.611531 3.507649 34 1 0 0.911038 7.992838 5.326937 35 1 0 -2.211546 8.973722 4.140458 36 1 0 -2.733154 7.070294 8.958599 37 1 0 -1.019367 6.782850 10.485359 38 1 0 0.631909 5.746219 11.981252 39 1 0 3.191830 4.951975 8.611897 40 1 0 1.515529 5.972923 7.107172 41 1 0 1.958837 8.682246 2.414586 42 1 0 0.449154 10.815779 -0.988874 43 1 0 -1.580374 11.473016 0.358548 44 1 0 -0.939876 11.089999 4.828560 45 1 0 -0.258182 10.114516 6.141991 46 1 0 -0.481610 6.497542 3.633668 47 1 0 -2.257023 6.511266 3.636138 48 1 0 -1.367281 7.422573 2.405302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642178 4.246252 4.793737 0.000000 5 N 5.442846 3.895247 5.611643 2.846699 0.000000 6 N 5.923761 5.196456 6.217120 3.090217 1.350354 7 N 7.629520 5.347565 5.672920 4.499331 2.192085 8 N 2.556217 5.270189 7.411989 2.767269 4.377568 9 N 9.350106 12.702317 13.158468 9.022380 10.172386 10 C 7.206470 5.860754 6.200105 4.067718 2.082461 11 C 6.598673 4.038830 5.264158 3.809658 1.346250 12 C 4.088240 3.016997 5.831318 2.422688 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008111 5.879325 2.439262 3.847802 15 C 3.716197 3.810428 5.599017 2.960090 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263672 17 C 1.715054 6.341176 9.529458 4.983077 5.920575 18 C 2.543572 6.356373 8.781548 4.079587 5.339294 19 C 8.190032 11.585155 12.257489 7.987348 9.171805 20 C 3.983391 7.641373 9.480796 4.757582 6.050825 21 C 4.700281 8.732036 10.837185 6.080018 7.044066 22 C 6.074744 9.958440 11.634599 6.967561 7.955061 23 C 6.765588 10.226707 11.217388 6.773258 8.003430 24 C 6.297202 9.318025 9.912796 5.616407 7.143528 25 C 4.981807 7.997858 8.974272 4.478143 6.119578 26 C 5.266008 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648241 3.667492 28 C 7.594474 4.079165 1.343870 4.033971 4.687410 29 C 7.840895 3.617635 2.352110 4.947475 5.162536 30 C 6.927192 2.343956 3.609552 4.798194 4.724123 31 C 5.606861 1.355062 4.068234 3.686640 3.691416 32 H 7.989827 6.935883 6.850151 4.793044 3.124563 33 H 6.787551 3.435587 5.061926 4.297465 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230074 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844213 37 H 4.424573 8.741802 11.366353 6.581566 7.293153 38 H 6.771749 10.820514 12.683018 7.988665 8.802910 39 H 7.122529 9.758347 9.752021 5.804469 7.472321 40 H 4.925497 7.378268 7.964837 3.630088 5.623292 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874429 4.505248 2.596166 5.991644 6.132072 43 H 7.368067 2.555185 4.509546 5.767774 5.454544 44 H 4.155987 2.315406 6.150323 3.361141 2.073025 45 H 3.492621 3.842522 6.773211 2.725882 2.042647 46 H 4.210572 4.652651 5.473503 2.625123 5.183273 47 H 3.465309 4.391188 6.574233 3.943023 5.961786 48 H 4.611168 3.470750 4.882391 3.360703 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432218 0.000000 9 N 9.180673 11.266000 7.633308 0.000000 10 C 1.321700 1.358179 5.732460 9.951088 0.000000 11 C 2.203915 1.321597 5.668708 11.343269 2.086470 12 C 2.432577 3.602783 3.376635 10.052640 3.471741 13 C 3.301275 4.418386 2.972954 10.017336 4.295526 14 C 4.609168 5.901772 2.478349 10.053093 5.730164 15 C 5.742090 6.940697 3.172764 10.364945 6.788750 16 C 4.705869 6.430174 1.304637 8.894602 5.979295 17 C 6.019012 8.034515 2.306626 7.760895 7.335298 18 C 5.233565 7.363957 1.378587 6.863107 6.539271 19 C 8.245615 10.389557 6.487468 1.163013 9.101145 20 C 5.623005 7.863524 2.462835 5.393642 6.844606 21 C 6.532159 8.787240 3.732535 4.832383 7.708838 22 C 7.258668 9.510316 4.877771 3.510084 8.326648 23 C 7.189257 9.399147 5.090238 2.592328 8.164223 24 C 6.370180 8.537832 4.251960 3.511639 7.347964 25 C 5.536027 7.732309 2.870940 4.834363 6.648168 26 C 4.037242 4.386133 4.430074 11.353615 4.670794 27 C 4.414871 4.498187 5.186819 11.521174 4.799492 28 C 5.503842 5.081559 6.536378 12.835303 5.652951 29 C 6.196270 5.542021 7.211426 13.926229 6.328006 30 C 5.934063 5.447006 6.692509 13.798056 6.230412 31 C 4.923363 4.889162 5.367315 12.578112 5.451621 32 H 2.100731 2.150797 6.350325 9.650671 1.081825 33 H 3.232730 2.148603 6.165633 12.289087 3.146427 34 H 3.241756 5.025682 1.920199 8.168915 4.381443 35 H 5.086012 6.137247 3.322344 10.949204 6.145971 36 H 6.887759 8.923050 3.350449 7.716742 8.187720 37 H 6.896436 9.106679 4.073174 5.635866 8.097442 38 H 8.087369 10.319505 5.836198 3.491699 9.123110 39 H 6.634131 8.687612 4.891996 3.494971 7.491823 40 H 5.129408 7.219129 2.524417 5.648661 6.219021 41 H 4.202746 4.560329 4.929565 10.713064 4.599586 42 H 7.145089 6.270096 8.284602 14.927878 7.155424 43 H 6.730292 6.118315 7.453593 14.711008 6.999411 44 H 3.259959 3.959142 4.090241 10.984714 4.117629 45 H 2.517243 4.185974 2.765741 9.229123 3.746819 46 H 5.642985 6.971462 2.991177 9.638874 6.673581 47 H 6.639221 7.929344 3.469878 10.543123 7.748051 48 H 6.090160 6.953732 4.180073 11.327876 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897261 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969479 2.522980 1.504239 2.481340 17 C 7.212303 4.789179 4.818856 3.915599 4.673365 18 C 6.673983 4.387654 4.272267 3.671221 4.347382 19 C 10.380640 8.974884 8.933161 8.921607 9.263523 20 C 7.389522 5.369201 5.285660 4.934194 5.478731 21 C 8.377008 6.411792 6.530851 6.146935 6.769669 22 C 9.257443 7.492581 7.598020 7.345310 7.885377 23 C 9.261808 7.685185 7.633256 7.544547 7.934300 24 C 8.377629 6.841158 6.601974 6.599746 6.872358 25 C 7.400289 5.642015 5.346233 5.237605 5.562119 26 C 3.316572 2.517995 1.524987 2.537874 2.998598 27 C 3.738431 3.586334 2.534189 3.623005 3.665292 28 C 4.405998 4.728158 3.809514 4.770665 4.657435 29 C 4.714840 5.088307 4.354032 5.125970 5.096028 30 C 4.381427 4.399277 3.851600 4.424444 4.636973 31 C 3.686114 3.113827 2.564738 3.127634 3.616818 32 H 3.131193 4.458312 5.221126 6.633466 7.639454 33 H 1.081077 2.860788 3.591905 4.875295 5.920111 34 H 4.387224 2.659585 1.923777 2.478443 3.075065 35 H 4.914170 2.738531 2.169111 1.093521 2.154688 36 H 8.130613 5.747289 5.878157 4.951790 5.672475 37 H 8.617638 6.563624 6.822138 6.313197 7.047750 38 H 10.093520 8.353457 8.559670 8.276405 8.864265 39 H 8.628697 7.298818 6.943598 7.075689 7.214170 40 H 6.852845 5.155146 4.629952 4.613457 4.790142 41 H 4.023701 3.825698 2.725091 3.862945 3.818328 42 H 5.547759 6.136479 5.437900 6.176761 6.059786 43 H 5.028741 5.080241 4.700942 5.099463 5.349545 44 H 2.723946 1.091256 2.189299 2.815841 4.227070 45 H 3.301489 1.091359 2.177626 2.730559 4.176700 46 H 6.078980 4.224997 2.786265 2.169696 1.092385 47 H 6.849027 4.712089 3.515158 2.172001 1.093063 48 H 5.880961 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207345 4.270796 1.429315 2.801317 24 C 5.544865 4.944250 3.764505 2.453008 2.425027 25 C 4.161201 3.763789 2.486709 3.719187 1.402391 26 C 3.865350 6.248256 5.758512 10.297913 6.766870 27 C 4.873190 7.238630 6.555016 10.530686 7.372202 28 C 6.128029 8.531623 7.907974 11.865739 8.752137 29 C 6.579246 8.992233 8.555867 12.917000 9.551129 30 C 5.874658 8.222252 7.968542 12.737737 9.099770 31 C 4.533178 6.860409 6.616166 11.497042 7.771499 32 H 6.762822 7.931668 7.047680 8.894238 7.142138 33 H 5.733411 7.629101 7.224369 11.296843 8.087420 34 H 2.433858 4.184538 3.169449 7.105946 3.781329 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829286 2.742235 2.729807 4.583455 2.163038 38 H 6.867088 5.070343 4.648683 2.674500 3.408210 39 H 6.186894 5.883298 4.634008 2.675855 3.408422 40 H 3.782718 4.034312 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275431 9.765559 6.905903 42 H 7.643512 10.058954 9.632283 13.934538 10.621397 43 H 6.520281 8.783563 8.671073 13.632538 9.877076 44 H 3.385059 5.144558 5.013262 9.890827 6.134794 45 H 2.553282 3.924040 3.538621 8.137532 4.485982 46 H 2.767200 4.798655 4.189576 8.574608 5.085544 47 H 2.690895 4.482733 4.394989 9.433030 5.580780 48 H 3.436289 5.707286 5.403943 10.242495 6.526976 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039552 9.081589 9.037359 7.929043 6.717928 27 C 8.704105 9.612659 9.368724 8.147030 7.061731 28 C 10.087414 10.996179 10.727833 9.484159 8.423188 29 C 10.850220 11.858665 11.716587 10.527377 9.385022 30 C 10.333474 11.441862 11.462630 10.367939 9.136657 31 C 8.979479 10.111655 10.193810 9.151518 7.888635 32 H 7.913689 8.364032 8.099004 7.338898 6.830151 33 H 9.102842 10.067550 10.128229 9.226215 8.169213 34 H 5.111058 6.005536 5.852682 4.735874 3.543514 35 H 6.804317 8.074470 8.403943 7.546635 6.171404 36 H 2.932417 4.252807 5.275468 5.287840 4.290940 37 H 1.085100 2.133145 3.389917 3.874714 3.403723 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410170 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255286 9.049224 8.674143 7.400723 6.416718 42 H 11.927471 12.924898 12.753908 11.544074 10.423587 43 H 11.064532 12.225123 12.328824 11.279851 10.015886 44 H 7.099209 8.258163 8.572049 7.795138 6.558501 45 H 5.426074 6.528180 6.829008 6.110363 4.919290 46 H 6.442530 7.429542 7.308343 6.150653 4.920406 47 H 6.778757 7.934598 8.089223 7.123596 5.811789 48 H 7.832754 8.935567 8.935742 7.822563 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641962 5.633940 6.461270 7.226123 7.233141 33 H 3.159593 3.675751 4.089477 4.089988 3.621223 34 H 3.196343 3.611275 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342160 9.147951 10.518367 11.167547 10.526363 38 H 10.059756 10.636389 12.022183 12.855316 12.392416 39 H 8.152428 8.185678 9.468511 10.604094 10.586485 40 H 5.899056 6.126398 7.465040 8.475731 8.319301 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929832 4.987091 4.052829 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654138 4.734222 5.439202 5.222372 47 H 4.008191 4.727355 5.639131 5.959725 5.405591 48 H 2.666692 3.192153 3.927898 4.235061 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490851 0.000000 33 H 3.119228 4.162229 0.000000 34 H 4.435809 5.012588 4.964671 0.000000 35 H 2.833296 7.123864 4.786842 3.481435 0.000000 36 H 7.858159 8.734142 8.552656 5.226872 5.206688 37 H 9.148955 8.367954 9.278988 5.639136 6.817549 38 H 11.046132 9.117379 10.907593 7.028878 8.943156 39 H 9.447345 7.395307 9.501479 5.023926 8.084843 40 H 7.130760 6.469653 7.582294 2.759476 5.630033 41 H 3.369485 5.291243 4.230567 3.170955 4.522796 42 H 3.390732 8.010114 4.857171 6.933383 6.064862 43 H 2.136296 8.022620 4.128649 6.557717 4.576865 44 H 2.807661 5.154801 2.684971 3.642343 2.563056 45 H 4.106989 4.595873 3.790684 2.555955 3.020459 46 H 4.248094 7.417249 6.255356 2.653778 3.062839 47 H 4.428318 8.595655 6.840222 3.884645 2.513980 48 H 3.065000 7.890086 5.743630 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313154 0.000000 38 H 4.713093 2.457440 0.000000 39 H 6.301818 4.959450 4.305412 0.000000 40 H 4.762700 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809925 10.094656 7.337702 5.436665 42 H 11.095403 12.250677 13.926880 11.579347 9.494018 43 H 9.730043 11.174287 13.144491 11.550571 9.240107 44 H 6.035818 7.110360 9.065731 8.310233 6.116008 45 H 4.829705 5.526685 7.346512 6.682429 4.607648 46 H 5.809680 6.878681 8.454973 6.376967 4.040918 47 H 5.372877 6.965442 8.864093 7.541854 5.154613 48 H 6.703388 8.112805 9.925006 8.087718 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987248 4.531881 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494979 6.393855 6.057148 4.767435 4.407278 47 H 4.896817 6.873352 5.984933 4.911369 4.822662 48 H 3.556674 5.131639 4.543204 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499077580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000026 0.000000 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2798 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2419 2239. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000011 0.000000094 -0.000000160 2 9 0.000000208 0.000000682 0.000000414 3 9 0.000000072 0.000000800 0.000000204 4 8 0.000000025 0.000000138 0.000000039 5 7 0.000000203 -0.000000006 0.000000289 6 7 0.000000263 -0.000000312 0.000000753 7 7 0.000000216 -0.000000280 0.000000783 8 7 0.000000023 -0.000000176 -0.000000119 9 7 -0.000000436 -0.000001464 -0.000000752 10 6 0.000000298 -0.000000066 0.000000403 11 6 0.000000603 0.000000381 0.000000623 12 6 0.000000063 0.000000037 0.000000342 13 6 0.000000050 0.000000111 0.000000170 14 6 -0.000000018 0.000000381 -0.000000053 15 6 -0.000000115 0.000000513 -0.000000308 16 6 -0.000000206 0.000000207 -0.000000119 17 6 -0.000000119 -0.000000238 -0.000000242 18 6 -0.000000190 -0.000000262 -0.000000349 19 6 -0.000000479 -0.000001214 -0.000000741 20 6 -0.000000211 -0.000000548 -0.000000488 21 6 -0.000000196 -0.000000822 -0.000000208 22 6 -0.000000164 -0.000001090 -0.000000482 23 6 -0.000000316 -0.000001027 -0.000000664 24 6 -0.000000297 -0.000000820 -0.000000367 25 6 -0.000000128 -0.000000625 -0.000000427 26 6 0.000000082 0.000000519 0.000000246 27 6 0.000000174 0.000000538 0.000000065 28 6 0.000000182 0.000000789 0.000000168 29 6 0.000000193 0.000000946 0.000000385 30 6 0.000000267 0.000000941 0.000000354 31 6 0.000000145 0.000000771 0.000000318 32 1 0.000000246 -0.000000473 0.000000634 33 1 0.000000385 0.000000249 0.000000764 34 1 -0.000000076 -0.000000005 -0.000000142 35 1 0.000000045 0.000000455 0.000000063 36 1 -0.000000183 -0.000000350 -0.000000283 37 1 -0.000000252 -0.000000783 -0.000000311 38 1 -0.000000318 -0.000001204 -0.000000533 39 1 -0.000000377 -0.000000773 -0.000000619 40 1 -0.000000232 -0.000000372 -0.000000471 41 1 0.000000048 0.000000387 0.000000048 42 1 0.000000241 0.000001137 0.000000423 43 1 0.000000311 0.000001069 0.000000521 44 1 0.000000219 0.000000247 0.000000459 45 1 0.000000150 -0.000000113 0.000000314 46 1 -0.000000147 0.000000372 -0.000000360 47 1 -0.000000165 0.000000567 -0.000000368 48 1 -0.000000077 0.000000693 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001464 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000050 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 1.23D-11 DEPred=-6.65D-12 R=-1.85D+00 Trust test=-1.85D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.31750721D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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-0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00002 -0.00002 -1.56633 D15 2.57045 -0.00000 0.00000 -0.00002 -0.00002 2.57043 D16 0.53115 -0.00000 0.00000 -0.00002 -0.00002 0.53112 D17 1.54007 -0.00000 0.00000 -0.00002 -0.00002 1.54005 D18 -0.60636 -0.00000 0.00000 -0.00002 -0.00002 -0.60638 D19 -2.64566 -0.00000 0.00000 -0.00002 -0.00002 -2.64568 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00001 0.00001 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 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0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.527738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964716 7.977474 6.695202 2 9 0 -2.003128 10.812772 2.790484 3 9 0 2.382335 9.359610 -0.049471 4 8 0 1.084528 8.430859 4.470820 5 7 0 1.112614 11.208240 5.094548 6 7 0 2.114119 10.936112 5.958487 7 7 0 2.699039 12.629220 4.575599 8 7 0 -0.487527 7.380563 6.491540 9 7 0 3.764021 4.202889 11.977351 10 6 0 3.038408 11.812939 5.606697 11 6 0 1.479362 12.215161 4.279690 12 6 0 -0.110888 10.438693 5.110345 13 6 0 -0.054231 9.196522 4.177881 14 6 0 -1.351266 8.341298 4.376555 15 6 0 -1.364429 7.115304 3.453927 16 6 0 -1.472842 7.893726 5.807510 17 6 0 -2.182966 7.278233 8.052161 18 6 0 -0.862868 7.032154 7.771474 19 6 0 2.980634 4.685568 11.266066 20 6 0 0.124825 6.437176 8.682568 21 6 0 -0.109521 6.367884 10.064136 22 6 0 0.820626 5.792437 10.914126 23 6 0 2.016763 5.277904 10.392550 24 6 0 2.266464 5.349267 9.015131 25 6 0 1.326689 5.924093 8.173677 26 6 0 0.066392 9.648061 2.726278 27 6 0 1.183169 9.291828 1.968385 28 6 0 1.294976 9.718856 0.653792 29 6 0 0.327563 10.500700 0.041343 30 6 0 -0.791199 10.863456 0.784795 31 6 0 -0.900688 10.436255 2.098348 32 1 0 3.989771 11.868488 6.118721 33 1 0 0.834748 12.611507 3.507608 34 1 0 0.911037 7.992848 5.326941 35 1 0 -2.211545 8.973729 4.140464 36 1 0 -2.733152 7.070308 8.958607 37 1 0 -1.019397 6.782781 10.485358 38 1 0 0.631878 5.746140 11.981244 39 1 0 3.191857 4.952030 8.611903 40 1 0 1.515558 5.972987 7.107183 41 1 0 1.958835 8.682243 2.414587 42 1 0 0.449147 10.815760 -0.988881 43 1 0 -1.580378 11.473006 0.358541 44 1 0 -0.939875 11.090010 4.828555 45 1 0 -0.258180 10.114531 6.141988 46 1 0 -0.481611 6.497546 3.633681 47 1 0 -2.257024 6.511272 3.636153 48 1 0 -1.367283 7.422573 2.405312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442845 3.895247 5.611645 2.846695 0.000000 6 N 5.923754 5.196458 6.217142 3.090228 1.350354 7 N 7.629520 5.347569 5.672911 4.499318 2.192085 8 N 2.556217 5.270191 7.411988 2.767270 4.377573 9 N 9.350107 12.702326 13.158468 9.022384 10.172408 10 C 7.206465 5.860757 6.200121 4.067719 2.082461 11 C 6.598676 4.038832 5.264140 3.809642 1.346250 12 C 4.088240 3.016996 5.831319 2.422686 1.445479 13 C 4.036571 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716196 3.810428 5.599013 2.960092 5.057618 16 C 1.738015 4.231369 7.163480 2.935199 4.263672 17 C 1.715054 6.341179 9.529457 4.983078 5.920580 18 C 2.543572 6.356377 8.781547 4.079588 5.339303 19 C 8.190033 11.585164 12.257489 7.987352 9.171826 20 C 3.983392 7.641379 9.480795 4.757585 6.050839 21 C 4.700281 8.732056 10.837196 6.080033 7.044108 22 C 6.074745 9.958459 11.634609 6.967575 7.955103 23 C 6.765589 10.226715 11.217388 6.773262 8.003449 24 C 6.297204 9.318022 9.912784 5.616399 7.143521 25 C 4.981809 7.997852 8.974259 4.478132 6.119564 26 C 5.266007 2.375624 3.626511 2.358306 3.022819 27 C 6.424584 3.625135 2.348262 2.648241 3.667494 28 C 7.594473 4.079165 1.343870 4.033972 4.687412 29 C 7.840894 3.617635 2.352110 4.947475 5.162538 30 C 6.927192 2.343956 3.609552 4.798194 4.724125 31 C 5.606860 1.355061 4.068234 3.686641 3.691417 32 H 7.989819 6.935887 6.850176 4.793048 3.124562 33 H 6.787558 3.435587 5.061885 4.297440 2.136527 34 H 4.110211 4.783090 5.739213 0.977187 3.230075 35 H 2.843673 2.290843 6.229622 3.356775 4.117444 36 H 2.449403 7.251532 10.609174 6.046983 6.844219 37 H 4.424573 8.741833 11.366374 6.581590 7.293215 38 H 6.771749 10.820540 12.683035 7.988684 8.802967 39 H 7.122531 9.758334 9.751999 5.804451 7.472295 40 H 4.925500 7.378249 7.964811 3.630059 5.623250 41 H 6.562142 4.514155 2.590321 2.248489 3.778748 42 H 8.874427 4.505248 2.596166 5.991644 6.132075 43 H 7.368066 2.555185 4.509546 5.767774 5.454545 44 H 4.155988 2.315405 6.150325 3.361141 2.073027 45 H 3.492620 3.842521 6.773212 2.725880 2.042647 46 H 4.210571 4.652652 5.473500 2.625127 5.183273 47 H 3.465308 4.391187 6.574230 3.943025 5.961785 48 H 4.611167 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432218 0.000000 9 N 9.180698 11.266019 7.633309 0.000000 10 C 1.321701 1.358178 5.732462 9.951111 0.000000 11 C 2.203915 1.321597 5.668710 11.343287 2.086470 12 C 2.432576 3.602784 3.376642 10.052659 3.471741 13 C 3.301284 4.418381 2.972956 10.017343 4.295529 14 C 4.609172 5.901768 2.478350 10.053094 5.730165 15 C 5.742098 6.940691 3.172761 10.364937 6.788753 16 C 4.705869 6.430171 1.304637 8.894602 5.979293 17 C 6.019011 8.034520 2.306626 7.760896 7.335298 18 C 5.233571 7.363963 1.378587 6.863107 6.539276 19 C 8.245639 10.389575 6.487468 1.163013 9.101166 20 C 5.623018 7.863534 2.462836 5.393642 6.844617 21 C 6.532200 8.787285 3.732540 4.832382 7.708881 22 C 7.258711 9.510361 4.877774 3.510083 8.326693 23 C 7.189278 9.399163 5.090238 2.592327 8.164242 24 C 6.370174 8.537814 4.251957 3.511639 7.347950 25 C 5.536014 7.732285 2.870936 4.834363 6.648148 26 C 4.037255 4.386128 4.430075 11.353621 4.670801 27 C 4.414890 4.498179 5.186819 11.521177 4.799503 28 C 5.503862 5.081553 6.536377 12.835306 5.652964 29 C 6.196286 5.542019 7.211426 13.926233 6.328019 30 C 5.934075 5.447006 6.692511 13.798062 6.230421 31 C 4.923372 4.889161 5.367317 12.578119 5.451628 32 H 2.100731 2.150797 6.350327 9.650696 1.081825 33 H 3.232730 2.148603 6.165633 12.289103 3.146427 34 H 3.241768 5.025675 1.920199 8.168920 4.381446 35 H 5.086013 6.137246 3.322345 10.949206 6.145972 36 H 6.887757 8.923057 3.350449 7.716746 8.187720 37 H 6.896495 9.106749 4.073182 5.635864 8.097507 38 H 8.087426 10.319570 5.836202 3.491699 9.123174 39 H 6.634107 8.687569 4.891992 3.494972 7.491788 40 H 5.129366 7.219071 2.524408 5.648661 6.218969 41 H 4.202769 4.560318 4.929564 10.713066 4.599598 42 H 7.145106 6.270095 8.284602 14.927881 7.155438 43 H 6.730301 6.118318 7.453595 14.711014 6.999420 44 H 3.259955 3.959147 4.090249 10.984733 4.117629 45 H 2.517235 4.185974 2.765749 9.229143 3.746815 46 H 5.642996 6.971454 2.991172 9.638863 6.673585 47 H 6.639227 7.929338 3.469874 10.543111 7.748053 48 H 6.090170 6.953725 4.180071 11.327867 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387396 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897251 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789185 4.818858 3.915598 4.673361 18 C 6.673991 4.387663 4.272270 3.671221 4.347377 19 C 10.380657 8.974902 8.933168 8.921608 9.263515 20 C 7.389534 5.369215 5.285665 4.934194 5.478724 21 C 8.377053 6.411828 6.530869 6.146940 6.769660 22 C 9.257487 7.492615 7.598037 7.345314 7.885367 23 C 9.261825 7.685202 7.633263 7.544548 7.934292 24 C 8.377615 6.841155 6.601968 6.599743 6.872355 25 C 7.400269 5.642007 5.346225 5.237600 5.562116 26 C 3.316561 2.517995 1.524987 2.537873 2.998596 27 C 3.738414 3.586335 2.534190 3.623004 3.665290 28 C 4.405982 4.728159 3.809514 4.770664 4.657432 29 C 4.714829 5.088307 4.354032 5.125969 5.096026 30 C 4.381421 4.399277 3.851600 4.424444 4.636971 31 C 3.686109 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221131 6.633467 7.639459 33 H 1.081077 2.860790 3.591890 4.875287 5.920094 34 H 4.387215 2.659587 1.923776 2.478441 3.075063 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130624 5.747295 5.878158 4.951789 5.672471 37 H 8.617707 6.563676 6.822167 6.313207 7.047740 38 H 10.093582 8.353503 8.559694 8.276412 8.864253 39 H 8.628661 7.298802 6.943584 7.075682 7.214168 40 H 6.852793 5.155116 4.629928 4.613448 4.790145 41 H 4.023681 3.825700 2.725091 3.862943 3.818326 42 H 5.547748 6.136479 5.437899 6.176760 6.059784 43 H 5.028739 5.080241 4.700942 5.099463 5.349543 44 H 2.723954 1.091256 2.189300 2.815842 4.227071 45 H 3.301493 1.091359 2.177626 2.730558 4.176700 46 H 6.078969 4.224998 2.786267 2.169697 1.092385 47 H 6.849020 4.712088 3.515158 2.172001 1.093063 48 H 5.880951 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944254 3.764506 2.453008 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758515 10.297918 6.766874 27 C 4.873189 7.238630 6.555016 10.530689 7.372204 28 C 6.128028 8.531622 7.907974 11.865741 8.752138 29 C 6.579245 8.992233 8.555867 12.917003 9.551131 30 C 5.874658 8.222253 7.968545 12.737743 9.099774 31 C 4.533178 6.860410 6.616169 11.497048 7.771503 32 H 6.762819 7.931665 7.047682 8.894260 7.142147 33 H 5.733410 7.629114 7.224378 11.296859 8.087432 34 H 2.433856 4.184537 3.169450 7.105951 3.781333 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829293 2.742228 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648684 2.674500 3.408210 39 H 6.186890 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687011 4.593496 2.152080 41 H 4.889795 7.134984 6.275431 9.765561 6.905903 42 H 7.643511 10.058954 9.632283 13.934541 10.621399 43 H 6.520282 8.783565 8.671076 13.632544 9.877081 44 H 3.385061 5.144566 5.013273 9.890846 6.134808 45 H 2.553283 3.924047 3.538633 8.137551 4.485998 46 H 2.767199 4.798650 4.189570 8.574597 5.085536 47 H 2.690895 4.482727 4.394982 9.433018 5.580771 48 H 3.436289 5.707283 5.403939 10.242487 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039569 9.081605 9.037364 7.929036 6.717919 27 C 8.704119 9.612672 9.368726 8.147021 7.061720 28 C 10.087428 10.996192 10.727835 9.484149 8.423176 29 C 10.850235 11.858679 11.716591 10.527368 9.385012 30 C 10.333491 11.441878 11.462636 10.367932 9.136648 31 C 8.979497 10.111672 10.193817 9.151512 7.888627 32 H 7.913731 8.364077 8.099023 7.338884 6.830130 33 H 9.102886 10.067593 10.128244 9.226199 8.169193 34 H 5.111073 6.005549 5.852687 4.735868 3.543504 35 H 6.804324 8.074477 8.403945 7.546633 6.171401 36 H 2.932411 4.252805 5.275471 5.287848 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255299 9.049235 8.674144 7.400713 6.416706 42 H 11.927485 12.924912 12.753911 11.544065 10.423577 43 H 11.064550 12.225140 12.328830 11.279845 10.015878 44 H 7.099245 8.258197 8.572067 7.795137 6.558495 45 H 5.426114 6.528217 6.829027 6.110361 4.919283 46 H 6.442517 7.429528 7.308332 6.150648 4.920403 47 H 6.778739 7.934579 8.089212 7.123594 5.811790 48 H 7.832747 8.935559 8.935734 7.822558 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641973 5.633958 6.461291 7.226142 7.233155 33 H 3.159567 3.675715 4.089438 4.089956 3.621202 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602633 10.032605 9.217937 37 H 8.342187 9.147975 10.518391 11.167573 10.526392 38 H 10.059779 10.636408 12.022202 12.855337 12.392439 39 H 8.152411 8.185659 9.468491 10.604076 10.586469 40 H 5.899032 6.126372 7.465015 8.475708 8.319279 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462660 4.491469 5.717443 6.140855 5.435487 46 H 3.324069 3.654137 4.734220 5.439200 5.222372 47 H 4.008189 4.727353 5.639129 5.959722 5.405589 48 H 2.666691 3.192151 3.927895 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119211 4.162229 0.000000 34 H 4.435809 5.012594 4.964656 0.000000 35 H 2.833296 7.123865 4.786841 3.481433 0.000000 36 H 7.858160 8.734138 8.552671 5.226872 5.206686 37 H 9.148984 8.368017 9.279057 5.639158 6.817562 38 H 11.046156 9.117443 10.907655 7.028896 8.943166 39 H 9.447330 7.395270 9.501441 5.023912 8.084837 40 H 7.130739 6.469600 7.582242 2.759447 5.630024 41 H 3.369485 5.291263 4.230530 3.170954 4.522796 42 H 3.390732 8.010134 4.857141 6.933382 6.064861 43 H 2.136296 8.022632 4.128637 6.557717 4.576865 44 H 2.807661 5.154800 2.684984 3.642345 2.563057 45 H 4.106988 4.595867 3.790691 2.555956 3.020458 46 H 4.248094 7.417257 6.255335 2.653776 3.062839 47 H 4.428316 8.595659 6.840209 3.884642 2.513980 48 H 3.064999 7.890094 5.743609 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809947 10.094674 7.337681 5.436637 42 H 11.095402 12.250702 13.926901 11.579328 9.493995 43 H 9.730044 11.174316 13.144516 11.550556 9.240086 44 H 6.035824 7.110413 9.065777 8.310219 6.115981 45 H 4.829712 5.526742 7.346561 6.682414 4.607618 46 H 5.809675 6.878666 8.454956 6.376965 4.040923 47 H 5.372871 6.965418 8.864069 7.541858 5.154626 48 H 6.703384 8.112799 9.924996 8.087713 5.702601 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987249 4.531882 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494978 6.393853 6.057147 4.767437 4.407279 47 H 4.896815 6.873348 5.984931 4.911369 4.822662 48 H 3.556672 5.131636 4.543203 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496191104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000040 -0.000001 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. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000153 0.000000049 -0.000000053 2 9 0.000000247 0.000000683 0.000000365 3 9 0.000000144 0.000000810 0.000000124 4 8 -0.000000003 0.000000087 -0.000000135 5 7 0.000000217 0.000000037 0.000000685 6 7 0.000000191 -0.000000222 0.000000111 7 7 0.000000480 0.000000185 0.000000713 8 7 -0.000000227 -0.000000073 -0.000000222 9 7 -0.000000493 -0.000001429 -0.000000804 10 6 0.000000286 -0.000000460 0.000000822 11 6 0.000000105 -0.000000215 0.000000721 12 6 0.000000335 0.000000160 0.000000322 13 6 0.000000109 0.000000498 0.000000076 14 6 0.000000024 0.000000298 -0.000000067 15 6 -0.000000118 0.000000502 -0.000000218 16 6 0.000000089 -0.000000040 -0.000000111 17 6 -0.000000104 -0.000000226 -0.000000293 18 6 -0.000000115 -0.000000349 -0.000000211 19 6 -0.000000093 -0.000001448 -0.000000414 20 6 -0.000000234 -0.000000532 -0.000000350 21 6 -0.000000264 -0.000000741 -0.000000549 22 6 -0.000000348 -0.000000965 -0.000000470 23 6 -0.000000463 -0.000000954 -0.000000576 24 6 -0.000000358 -0.000000775 -0.000000767 25 6 -0.000000321 -0.000000551 -0.000000466 26 6 0.000000169 0.000000493 0.000000147 27 6 0.000000031 0.000000546 0.000000212 28 6 0.000000100 0.000000743 0.000000280 29 6 0.000000253 0.000000994 0.000000310 30 6 0.000000214 0.000000928 0.000000465 31 6 0.000000193 0.000000664 0.000000344 32 1 0.000000357 -0.000000407 0.000000623 33 1 0.000000368 0.000000361 0.000000695 34 1 -0.000000038 -0.000000084 0.000000039 35 1 0.000000049 0.000000488 0.000000054 36 1 -0.000000123 -0.000000358 -0.000000260 37 1 -0.000000157 -0.000000750 -0.000000320 38 1 -0.000000269 -0.000001176 -0.000000448 39 1 -0.000000302 -0.000000862 -0.000000605 40 1 -0.000000254 -0.000000423 -0.000000427 41 1 0.000000014 0.000000418 0.000000034 42 1 0.000000259 0.000001143 0.000000395 43 1 0.000000282 0.000001093 0.000000506 44 1 0.000000235 0.000000206 0.000000419 45 1 0.000000113 -0.000000018 0.000000261 46 1 -0.000000174 0.000000426 -0.000000368 47 1 -0.000000176 0.000000539 -0.000000383 48 1 -0.000000074 0.000000709 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000056 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -5.18D-11 DEPred=-1.53D-11 R= 3.39D+00 Trust test= 3.39D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.29302432D-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= 2.25815735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64881 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.863589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977455 6.695192 2 9 0 -2.003128 10.812770 2.790486 3 9 0 2.382342 9.359627 -0.049468 4 8 0 1.084526 8.430848 4.470815 5 7 0 1.112611 11.208230 5.094557 6 7 0 2.114127 10.936086 5.958478 7 7 0 2.699025 12.629228 4.575623 8 7 0 -0.487529 7.380554 6.491533 9 7 0 3.764026 4.202913 11.977357 10 6 0 3.038409 11.812924 5.606698 11 6 0 1.479347 12.215171 4.279717 12 6 0 -0.110889 10.438681 5.110349 13 6 0 -0.054232 9.196515 4.177879 14 6 0 -1.351268 8.341290 4.376548 15 6 0 -1.364429 7.115300 3.453915 16 6 0 -1.472845 7.893712 5.807502 17 6 0 -2.182969 7.278221 8.052153 18 6 0 -0.862870 7.032146 7.771467 19 6 0 2.980638 4.685587 11.266070 20 6 0 0.124825 6.437176 8.682564 21 6 0 -0.109502 6.367929 10.064137 22 6 0 0.820646 5.792489 10.914130 23 6 0 2.016765 5.277916 10.392551 24 6 0 2.266447 5.349236 9.015126 25 6 0 1.326672 5.924056 8.173669 26 6 0 0.066394 9.648061 2.726279 27 6 0 1.183172 9.291833 1.968385 28 6 0 1.294981 9.718868 0.653795 29 6 0 0.327569 10.500714 0.041348 30 6 0 -0.791195 10.863464 0.784800 31 6 0 -0.900686 10.436257 2.098350 32 1 0 3.989777 11.868465 6.118713 33 1 0 0.834723 12.611533 3.507652 34 1 0 0.911037 7.992838 5.326937 35 1 0 -2.211546 8.973722 4.140458 36 1 0 -2.733153 7.070293 8.958599 37 1 0 -1.019363 6.782859 10.485359 38 1 0 0.631913 5.746227 11.981252 39 1 0 3.191827 4.951968 8.611896 40 1 0 1.515525 5.972916 7.107171 41 1 0 1.958838 8.682247 2.414586 42 1 0 0.449155 10.815779 -0.988874 43 1 0 -1.580375 11.473016 0.358548 44 1 0 -0.939876 11.089999 4.828559 45 1 0 -0.258185 10.114516 6.141991 46 1 0 -0.481610 6.497542 3.633667 47 1 0 -2.257022 6.511265 3.636137 48 1 0 -1.367281 7.422573 2.405301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442846 3.895248 5.611643 2.846699 0.000000 6 N 5.923760 5.196456 6.217119 3.090216 1.350354 7 N 7.629520 5.347567 5.672922 4.499332 2.192085 8 N 2.556217 5.270188 7.411989 2.767269 4.377567 9 N 9.350106 12.702317 13.158467 9.022379 10.172384 10 C 7.206470 5.860755 6.200106 4.067718 2.082461 11 C 6.598673 4.038832 5.264160 3.809659 1.346250 12 C 4.088241 3.016997 5.831318 2.422688 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879326 2.439262 3.847802 15 C 3.716197 3.810427 5.599017 2.960090 5.057618 16 C 1.738016 4.231368 7.163482 2.935199 4.263672 17 C 1.715054 6.341176 9.529458 4.983077 5.920574 18 C 2.543572 6.356373 8.781548 4.079586 5.339293 19 C 8.190032 11.585155 12.257488 7.987347 9.171803 20 C 3.983391 7.641373 9.480795 4.757582 6.050823 21 C 4.700281 8.732034 10.837184 6.080016 7.044061 22 C 6.074745 9.958439 11.634597 6.967559 7.955056 23 C 6.765588 10.226706 11.217387 6.773257 8.003427 24 C 6.297202 9.318026 9.912797 5.616408 7.143529 25 C 4.981807 7.997859 8.974273 4.478144 6.119579 26 C 5.266009 2.375624 3.626511 2.358306 3.022819 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594475 4.079165 1.343870 4.033971 4.687411 29 C 7.840895 3.617635 2.352110 4.947475 5.162537 30 C 6.927193 2.343956 3.609552 4.798194 4.724124 31 C 5.606861 1.355062 4.068234 3.686641 3.691417 32 H 7.989826 6.935884 6.850152 4.793043 3.124563 33 H 6.787552 3.435589 5.061928 4.297465 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230074 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046982 6.844212 37 H 4.424574 8.741799 11.366350 6.581563 7.293146 38 H 6.771750 10.820512 12.683016 7.988662 8.802904 39 H 7.122528 9.758348 9.752023 5.804470 7.472324 40 H 4.925496 7.378270 7.964839 3.630091 5.623297 41 H 6.562145 4.514155 2.590321 2.248488 3.778747 42 H 8.874429 4.505248 2.596165 5.991644 6.132073 43 H 7.368067 2.555185 4.509546 5.767774 5.454545 44 H 4.155989 2.315405 6.150322 3.361141 2.073025 45 H 3.492620 3.842521 6.773212 2.725883 2.042647 46 H 4.210572 4.652651 5.473503 2.625123 5.183273 47 H 3.465309 4.391187 6.574234 3.943023 5.961786 48 H 4.611168 3.470749 4.882391 3.360703 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432217 0.000000 9 N 9.180669 11.265996 7.633308 0.000000 10 C 1.321700 1.358179 5.732458 9.951084 0.000000 11 C 2.203915 1.321597 5.668707 11.343266 2.086470 12 C 2.432577 3.602783 3.376635 10.052640 3.471741 13 C 3.301275 4.418386 2.972954 10.017335 4.295526 14 C 4.609168 5.901772 2.478349 10.053093 5.730164 15 C 5.742089 6.940698 3.172764 10.364946 6.788750 16 C 4.705868 6.430174 1.304637 8.894602 5.979294 17 C 6.019010 8.034513 2.306626 7.760895 7.335296 18 C 5.233563 7.363955 1.378587 6.863107 6.539269 19 C 8.245612 10.389553 6.487468 1.163013 9.101141 20 C 5.623002 7.863521 2.462835 5.393642 6.844603 21 C 6.532153 8.787233 3.732535 4.832383 7.708831 22 C 7.258662 9.510309 4.877770 3.510084 8.326641 23 C 7.189253 9.399144 5.090238 2.592328 8.164219 24 C 6.370180 8.537833 4.251960 3.511639 7.347964 25 C 5.536028 7.732310 2.870940 4.834363 6.648169 26 C 4.037242 4.386134 4.430074 11.353614 4.670795 27 C 4.414870 4.498188 5.186819 11.521173 4.799492 28 C 5.503842 5.081561 6.536378 12.835302 5.652952 29 C 6.196270 5.542024 7.211426 13.926229 6.328007 30 C 5.934064 5.447008 6.692509 13.798055 6.230413 31 C 4.923363 4.889164 5.367315 12.578111 5.451623 32 H 2.100731 2.150797 6.350324 9.650666 1.081825 33 H 3.232730 2.148603 6.165633 12.289085 3.146427 34 H 3.241755 5.025682 1.920199 8.168914 4.381442 35 H 5.086011 6.137247 3.322344 10.949204 6.145971 36 H 6.887758 8.923049 3.350449 7.716742 8.187718 37 H 6.896427 9.106669 4.073173 5.635866 8.097432 38 H 8.087361 10.319496 5.836197 3.491700 9.123101 39 H 6.634134 8.687616 4.891997 3.494971 7.491827 40 H 5.129413 7.219134 2.524417 5.648662 6.219027 41 H 4.202745 4.560330 4.929565 10.713063 4.599586 42 H 7.145089 6.270099 8.284602 14.927877 7.155425 43 H 6.730293 6.118317 7.453593 14.711007 6.999413 44 H 3.259959 3.959141 4.090242 10.984714 4.117629 45 H 2.517244 4.185974 2.765741 9.229123 3.746820 46 H 5.642983 6.971462 2.991177 9.638875 6.673580 47 H 6.639220 7.929344 3.469878 10.543124 7.748051 48 H 6.090159 6.953733 4.180074 11.327876 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387405 1.554248 0.000000 14 C 4.798824 2.544809 1.566264 0.000000 15 C 5.897261 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969480 2.522980 1.504239 2.481340 17 C 7.212302 4.789179 4.818856 3.915599 4.673365 18 C 6.673982 4.387653 4.272267 3.671221 4.347382 19 C 10.380637 8.974883 8.933161 8.921607 9.263524 20 C 7.389520 5.369201 5.285659 4.934194 5.478731 21 C 8.377003 6.411789 6.530849 6.146934 6.769670 22 C 9.257438 7.492578 7.598018 7.345309 7.885378 23 C 9.261806 7.685184 7.633255 7.544547 7.934300 24 C 8.377630 6.841159 6.601974 6.599746 6.872358 25 C 7.400290 5.642016 5.346234 5.237605 5.562118 26 C 3.316573 2.517995 1.524987 2.537874 2.998597 27 C 3.738433 3.586334 2.534189 3.623005 3.665292 28 C 4.405999 4.728157 3.809514 4.770665 4.657435 29 C 4.714842 5.088307 4.354032 5.125970 5.096028 30 C 4.381429 4.399277 3.851600 4.424444 4.636972 31 C 3.686116 3.113827 2.564739 3.127634 3.616817 32 H 3.131193 4.458312 5.221126 6.633465 7.639453 33 H 1.081077 2.860788 3.591906 4.875296 5.920112 34 H 4.387224 2.659585 1.923777 2.478443 3.075066 35 H 4.914170 2.738531 2.169111 1.093521 2.154688 36 H 8.130612 5.747289 5.878157 4.951791 5.672475 37 H 8.617630 6.563619 6.822135 6.313196 7.047751 38 H 10.093513 8.353454 8.559668 8.276405 8.864266 39 H 8.628700 7.298820 6.943600 7.075689 7.214169 40 H 6.852850 5.155151 4.629954 4.613458 4.790141 41 H 4.023701 3.825698 2.725091 3.862945 3.818328 42 H 5.547761 6.136479 5.437900 6.176761 6.059786 43 H 5.028743 5.080241 4.700942 5.099463 5.349544 44 H 2.723945 1.091256 2.189299 2.815841 4.227070 45 H 3.301489 1.091359 2.177626 2.730558 4.176700 46 H 6.078981 4.224997 2.786265 2.169696 1.092385 47 H 6.849028 4.712089 3.515158 2.172001 1.093063 48 H 5.880962 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597225 2.535880 1.469567 4.230631 0.000000 21 C 4.722887 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406815 3.774560 2.452480 2.424804 23 C 6.327910 5.207345 4.270796 1.429315 2.801317 24 C 5.544864 4.944249 3.764505 2.453008 2.425027 25 C 4.161201 3.763789 2.486709 3.719187 1.402391 26 C 3.865350 6.248256 5.758512 10.297912 6.766869 27 C 4.873190 7.238630 6.555016 10.530685 7.372201 28 C 6.128029 8.531623 7.907974 11.865738 8.752136 29 C 6.579246 8.992233 8.555866 12.916999 9.551128 30 C 5.874658 8.222252 7.968542 12.737737 9.099769 31 C 4.533178 6.860409 6.616166 11.497042 7.771498 32 H 6.762821 7.931666 7.047677 8.894233 7.142134 33 H 5.733412 7.629100 7.224368 11.296841 8.087419 34 H 2.433858 4.184538 3.169448 7.105945 3.781328 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829285 2.742236 2.729807 4.583456 2.163038 38 H 6.867088 5.070344 4.648683 2.674500 3.408210 39 H 6.186894 5.883298 4.634008 2.675855 3.408422 40 H 3.782718 4.034312 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275431 9.765559 6.905902 42 H 7.643512 10.058954 9.632282 13.934537 10.621396 43 H 6.520281 8.783563 8.671073 13.632537 9.877076 44 H 3.385060 5.144559 5.013263 9.890827 6.134794 45 H 2.553282 3.924039 3.538621 8.137532 4.485982 46 H 2.767200 4.798656 4.189576 8.574609 5.085545 47 H 2.690895 4.482733 4.394989 9.433031 5.580780 48 H 3.436289 5.707286 5.403943 10.242496 6.526976 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039550 9.081588 9.037358 7.929043 6.717929 27 C 8.704103 9.612657 9.368723 8.147031 7.061732 28 C 10.087413 10.996177 10.727832 9.484160 8.423189 29 C 10.850218 11.858663 11.716587 10.527377 9.385023 30 C 10.333472 11.441860 11.462630 10.367939 9.136658 31 C 8.979477 10.111653 10.193810 9.151519 7.888636 32 H 7.913681 8.364024 8.099000 7.338898 6.830152 33 H 9.102837 10.067546 10.128227 9.226216 8.169215 34 H 5.111056 6.005534 5.852681 4.735874 3.543515 35 H 6.804316 8.074470 8.403943 7.546635 6.171405 36 H 2.932418 4.252808 5.275467 5.287839 4.290939 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874533 39 H 3.874626 3.410170 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255284 9.049222 8.674142 7.400724 6.416719 42 H 11.927469 12.924897 12.753908 11.544075 10.423588 43 H 11.064530 12.225122 12.328823 11.279852 10.015887 44 H 7.099207 8.258161 8.572049 7.795140 6.558503 45 H 5.426071 6.528178 6.829008 6.110365 4.919292 46 H 6.442531 7.429543 7.308343 6.150652 4.920405 47 H 6.778759 7.934599 8.089223 7.123595 5.811787 48 H 7.832755 8.935568 8.935742 7.822563 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641962 5.633940 6.461271 7.226125 7.233143 33 H 3.159595 3.675753 4.089479 4.089991 3.621226 34 H 3.196343 3.611276 4.996483 5.879399 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302340 8.314802 9.602634 10.032606 9.217936 37 H 8.342157 9.147948 10.518365 11.167545 10.526361 38 H 10.059754 10.636386 12.022180 12.855313 12.392413 39 H 8.152429 8.185680 9.468512 10.604096 10.586486 40 H 5.899058 6.126401 7.465042 8.475733 8.319303 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929831 4.987089 4.052828 45 H 3.462660 4.491469 5.717443 6.140855 5.435487 46 H 3.324068 3.654138 4.734221 5.439201 5.222372 47 H 4.008191 4.727356 5.639132 5.959725 5.405591 48 H 2.666692 3.192153 3.927898 4.235061 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490852 0.000000 33 H 3.119231 4.162229 0.000000 34 H 4.435810 5.012587 4.964671 0.000000 35 H 2.833296 7.123864 4.786843 3.481435 0.000000 36 H 7.858159 8.734140 8.552655 5.226872 5.206688 37 H 9.148952 8.367943 9.278981 5.639133 6.817548 38 H 11.046130 9.117369 10.907587 7.028875 8.943156 39 H 9.447347 7.395310 9.501483 5.023927 8.084844 40 H 7.130762 6.469658 7.582299 2.759479 5.630034 41 H 3.369485 5.291243 4.230568 3.170955 4.522796 42 H 3.390732 8.010115 4.857174 6.933383 6.064862 43 H 2.136295 8.022622 4.128653 6.557717 4.576865 44 H 2.807660 5.154802 2.684970 3.642343 2.563056 45 H 4.106988 4.595874 3.790684 2.555955 3.020458 46 H 4.248093 7.417248 6.255357 2.653778 3.062839 47 H 4.428317 8.595654 6.840224 3.884645 2.513981 48 H 3.064999 7.890086 5.743631 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313157 0.000000 38 H 4.713094 2.457440 0.000000 39 H 6.301817 4.959450 4.305412 0.000000 40 H 4.762698 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809922 10.094654 7.337703 5.436667 42 H 11.095403 12.250675 13.926878 11.579349 9.494020 43 H 9.730043 11.174284 13.144488 11.550572 9.240108 44 H 6.035819 7.110356 9.065729 8.310236 6.116012 45 H 4.829704 5.526679 7.346509 6.682433 4.607653 46 H 5.809681 6.878683 8.454974 6.376966 4.040917 47 H 5.372877 6.965444 8.864095 7.541853 5.154610 48 H 6.703389 8.112806 9.925006 8.087718 5.702601 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987247 4.531880 0.000000 45 H 4.567288 7.200093 6.086207 1.772392 0.000000 46 H 3.494979 6.393855 6.057147 4.767434 4.407278 47 H 4.896818 6.873352 5.984932 4.911369 4.822662 48 H 3.556675 5.131639 4.543203 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499061720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000044 0.000001 -0.000006 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3171 1759. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3295 3013. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 0.000000101 -0.000000199 2 9 0.000000197 0.000000687 0.000000413 3 9 0.000000085 0.000000791 0.000000203 4 8 -0.000000022 0.000000132 0.000000146 5 7 0.000000263 -0.000000068 0.000000293 6 7 0.000000238 -0.000000271 0.000000786 7 7 0.000000267 -0.000000297 0.000000791 8 7 -0.000000033 -0.000000132 -0.000000225 9 7 -0.000000395 -0.000001490 -0.000000713 10 6 0.000000283 -0.000000069 0.000000371 11 6 0.000000592 0.000000472 0.000000609 12 6 -0.000000003 0.000000034 0.000000358 13 6 0.000000026 0.000000008 0.000000151 14 6 -0.000000055 0.000000398 -0.000000011 15 6 -0.000000100 0.000000514 -0.000000307 16 6 -0.000000145 0.000000235 -0.000000137 17 6 -0.000000186 -0.000000259 -0.000000150 18 6 -0.000000152 -0.000000249 -0.000000392 19 6 -0.000000570 -0.000001160 -0.000000825 20 6 -0.000000191 -0.000000584 -0.000000391 21 6 -0.000000191 -0.000000822 -0.000000212 22 6 -0.000000235 -0.000001062 -0.000000478 23 6 -0.000000248 -0.000001064 -0.000000612 24 6 -0.000000242 -0.000000838 -0.000000361 25 6 -0.000000181 -0.000000591 -0.000000465 26 6 0.000000068 0.000000535 0.000000245 27 6 0.000000133 0.000000557 0.000000086 28 6 0.000000192 0.000000800 0.000000157 29 6 0.000000167 0.000000943 0.000000398 30 6 0.000000264 0.000000940 0.000000362 31 6 0.000000224 0.000000743 0.000000328 32 1 0.000000224 -0.000000485 0.000000617 33 1 0.000000379 0.000000248 0.000000773 34 1 -0.000000040 0.000000040 -0.000000254 35 1 0.000000052 0.000000427 0.000000076 36 1 -0.000000192 -0.000000345 -0.000000293 37 1 -0.000000218 -0.000000798 -0.000000324 38 1 -0.000000313 -0.000001197 -0.000000529 39 1 -0.000000368 -0.000000785 -0.000000631 40 1 -0.000000231 -0.000000380 -0.000000462 41 1 0.000000060 0.000000377 0.000000045 42 1 0.000000242 0.000001140 0.000000421 43 1 0.000000316 0.000001071 0.000000517 44 1 0.000000239 0.000000244 0.000000487 45 1 0.000000164 -0.000000113 0.000000293 46 1 -0.000000167 0.000000371 -0.000000369 47 1 -0.000000153 0.000000573 -0.000000373 48 1 -0.000000080 0.000000680 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000052 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -1.68D-11 DEPred=-1.86D-11 R= 9.03D-01 Trust test= 9.03D-01 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.04025905D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 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1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 -0.00000 0.00000 -0.00000 -0.00000 0.91814 D31 3.03379 0.00000 0.00000 -0.00000 -0.00000 3.03379 D32 -1.13545 0.00000 0.00000 -0.00000 -0.00000 -1.13545 D33 3.04830 -0.00000 0.00000 0.00000 0.00000 3.04831 D34 -1.11923 0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 -0.00000 0.00000 0.00000 0.00000 0.99472 D36 -1.14767 -0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08193 0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 -0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 -0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98859 D63 2.36132 0.00000 0.00000 -0.00000 -0.00000 2.36132 D64 -0.80828 0.00000 0.00000 -0.00001 -0.00001 -0.80829 D65 -1.77117 0.00000 0.00000 -0.00000 -0.00000 -1.77117 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0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.341493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964716 7.977472 6.695201 2 9 0 -2.003128 10.812771 2.790484 3 9 0 2.382336 9.359613 -0.049470 4 8 0 1.084528 8.430857 4.470820 5 7 0 1.112613 11.208239 5.094549 6 7 0 2.114120 10.936110 5.958484 7 7 0 2.699035 12.629223 4.575600 8 7 0 -0.487527 7.380562 6.491539 9 7 0 3.764021 4.202890 11.977352 10 6 0 3.038408 11.812939 5.606695 11 6 0 1.479358 12.215164 4.279693 12 6 0 -0.110889 10.438691 5.110346 13 6 0 -0.054231 9.196521 4.177881 14 6 0 -1.351266 8.341296 4.376554 15 6 0 -1.364429 7.115303 3.453926 16 6 0 -1.472842 7.893724 5.807509 17 6 0 -2.182966 7.278232 8.052160 18 6 0 -0.862868 7.032153 7.771473 19 6 0 2.980634 4.685569 11.266067 20 6 0 0.124825 6.437176 8.682568 21 6 0 -0.109517 6.367891 10.064137 22 6 0 0.820629 5.792445 10.914127 23 6 0 2.016763 5.277904 10.392550 24 6 0 2.266460 5.349261 9.015130 25 6 0 1.326686 5.924086 8.173676 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183170 9.291829 1.968385 28 6 0 1.294977 9.718858 0.653793 29 6 0 0.327565 10.500702 0.041344 30 6 0 -0.791198 10.863457 0.784795 31 6 0 -0.900687 10.436255 2.098348 32 1 0 3.989771 11.868487 6.118716 33 1 0 0.834742 12.611512 3.507614 34 1 0 0.911037 7.992847 5.326940 35 1 0 -2.211545 8.973727 4.140463 36 1 0 -2.733152 7.070307 8.958606 37 1 0 -1.019391 6.782794 10.485359 38 1 0 0.631883 5.746154 11.981246 39 1 0 3.191851 4.952017 8.611901 40 1 0 1.515552 5.972974 7.107181 41 1 0 1.958835 8.682244 2.414587 42 1 0 0.449149 10.815763 -0.988880 43 1 0 -1.580377 11.473008 0.358542 44 1 0 -0.939876 11.090008 4.828556 45 1 0 -0.258180 10.114529 6.141989 46 1 0 -0.481610 6.497545 3.633680 47 1 0 -2.257023 6.511270 3.636151 48 1 0 -1.367282 7.422572 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442844 3.895247 5.611644 2.846696 0.000000 6 N 5.923755 5.196457 6.217137 3.090226 1.350354 7 N 7.629520 5.347567 5.672912 4.499321 2.192085 8 N 2.556217 5.270191 7.411988 2.767270 4.377573 9 N 9.350107 12.702326 13.158469 9.022384 10.172407 10 C 7.206466 5.860756 6.200116 4.067719 2.082461 11 C 6.598674 4.038831 5.264143 3.809645 1.346250 12 C 4.088239 3.016996 5.831319 2.422687 1.445479 13 C 4.036571 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716197 3.810428 5.599014 2.960092 5.057618 16 C 1.738015 4.231369 7.163480 2.935199 4.263672 17 C 1.715054 6.341179 9.529457 4.983077 5.920579 18 C 2.543572 6.356377 8.781548 4.079588 5.339302 19 C 8.190033 11.585163 12.257489 7.987352 9.171825 20 C 3.983391 7.641379 9.480795 4.757585 6.050839 21 C 4.700281 8.732053 10.837194 6.080030 7.044102 22 C 6.074745 9.958457 11.634607 6.967573 7.955097 23 C 6.765589 10.226714 11.217388 6.773261 8.003448 24 C 6.297204 9.318023 9.912787 5.616401 7.143525 25 C 4.981809 7.997853 8.974262 4.478134 6.119569 26 C 5.266007 2.375624 3.626511 2.358306 3.022819 27 C 6.424584 3.625135 2.348262 2.648241 3.667493 28 C 7.594473 4.079165 1.343870 4.033972 4.687411 29 C 7.840894 3.617635 2.352110 4.947475 5.162537 30 C 6.927192 2.343956 3.609552 4.798194 4.724123 31 C 5.606860 1.355062 4.068234 3.686641 3.691416 32 H 7.989821 6.935885 6.850170 4.793047 3.124562 33 H 6.787556 3.435585 5.061892 4.297445 2.136527 34 H 4.110212 4.783090 5.739213 0.977187 3.230075 35 H 2.843673 2.290844 6.229622 3.356775 4.117444 36 H 2.449403 7.251531 10.609174 6.046983 6.844218 37 H 4.424573 8.741828 11.366370 6.581585 7.293205 38 H 6.771749 10.820536 12.683032 7.988681 8.802958 39 H 7.122531 9.758337 9.752003 5.804455 7.472303 40 H 4.925499 7.378253 7.964816 3.630065 5.623260 41 H 6.562143 4.514155 2.590321 2.248488 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132073 43 H 7.368067 2.555185 4.509546 5.767774 5.454544 44 H 4.155986 2.315406 6.150326 3.361141 2.073027 45 H 3.492620 3.842522 6.773212 2.725880 2.042647 46 H 4.210571 4.652652 5.473501 2.625126 5.183273 47 H 3.465309 4.391188 6.574231 3.943025 5.961785 48 H 4.611168 3.470751 4.882388 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437864 6.432219 0.000000 9 N 9.180697 11.266020 7.633309 0.000000 10 C 1.321701 1.358178 5.732463 9.951112 0.000000 11 C 2.203915 1.321597 5.668710 11.343287 2.086470 12 C 2.432576 3.602784 3.376641 10.052657 3.471741 13 C 3.301282 4.418381 2.972956 10.017343 4.295529 14 C 4.609172 5.901769 2.478349 10.053094 5.730165 15 C 5.742097 6.940692 3.172761 10.364938 6.788753 16 C 4.705869 6.430172 1.304637 8.894602 5.979293 17 C 6.019012 8.034520 2.306626 7.760896 7.335299 18 C 5.233571 7.363963 1.378587 6.863107 6.539276 19 C 8.245638 10.389576 6.487468 1.163013 9.101167 20 C 5.623018 7.863535 2.462836 5.393642 6.844617 21 C 6.532195 8.787279 3.732539 4.832382 7.708876 22 C 7.258706 9.510355 4.877773 3.510083 8.326688 23 C 7.189278 9.399164 5.090238 2.592327 8.164242 24 C 6.370179 8.537822 4.251958 3.511639 7.347957 25 C 5.536020 7.732293 2.870936 4.834363 6.648156 26 C 4.037253 4.386128 4.430075 11.353620 4.670799 27 C 4.414886 4.498179 5.186819 11.521177 4.799500 28 C 5.503857 5.081552 6.536377 12.835306 5.652960 29 C 6.196282 5.542017 7.211426 13.926233 6.328015 30 C 5.934072 5.447004 6.692511 13.798061 6.230418 31 C 4.923369 4.889160 5.367317 12.578118 5.451626 32 H 2.100731 2.150797 6.350329 9.650697 1.081825 33 H 3.232730 2.148603 6.165634 12.289103 3.146427 34 H 3.241767 5.025677 1.920199 8.168920 4.381447 35 H 5.086013 6.137246 3.322344 10.949206 6.145971 36 H 6.887758 8.923056 3.350449 7.716745 8.187721 37 H 6.896486 9.106737 4.073181 5.635865 8.097497 38 H 8.087418 10.319561 5.836202 3.491699 9.123165 39 H 6.634116 8.687582 4.891993 3.494972 7.491799 40 H 5.129377 7.219085 2.524410 5.648661 6.218983 41 H 4.202764 4.560319 4.929564 10.713066 4.599595 42 H 7.145101 6.270093 8.284602 14.927881 7.155433 43 H 6.730298 6.118315 7.453595 14.711014 6.999416 44 H 3.259956 3.959146 4.090247 10.984731 4.117629 45 H 2.517236 4.185974 2.765748 9.229140 3.746816 46 H 5.642995 6.971455 2.991173 9.638864 6.673584 47 H 6.639227 7.929339 3.469874 10.543112 7.748053 48 H 6.090168 6.953726 4.180071 11.327868 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387398 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897253 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969480 2.522980 1.504239 2.481340 17 C 7.212310 4.789184 4.818857 3.915598 4.673361 18 C 6.673991 4.387662 4.272270 3.671221 4.347377 19 C 10.380658 8.974900 8.933168 8.921608 9.263516 20 C 7.389534 5.369213 5.285665 4.934194 5.478725 21 C 8.377046 6.411822 6.530866 6.146939 6.769661 22 C 9.257481 7.492610 7.598035 7.345313 7.885368 23 C 9.261825 7.685200 7.633262 7.544548 7.934293 24 C 8.377620 6.841157 6.601970 6.599743 6.872354 25 C 7.400275 5.642009 5.346227 5.237601 5.562116 26 C 3.316562 2.517995 1.524987 2.537873 2.998597 27 C 3.738417 3.586335 2.534190 3.623004 3.665291 28 C 4.405983 4.728158 3.809514 4.770664 4.657433 29 C 4.714829 5.088307 4.354032 5.125969 5.096027 30 C 4.381420 4.399277 3.851600 4.424444 4.636972 31 C 3.686108 3.113827 2.564738 3.127634 3.616818 32 H 3.131193 4.458311 5.221130 6.633467 7.639458 33 H 1.081077 2.860789 3.591892 4.875288 5.920097 34 H 4.387218 2.659587 1.923776 2.478441 3.075063 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130622 5.747293 5.878158 4.951790 5.672471 37 H 8.617695 6.563667 6.822162 6.313205 7.047742 38 H 10.093573 8.353495 8.559690 8.276411 8.864255 39 H 8.628671 7.298806 6.943587 7.075683 7.214167 40 H 6.852805 5.155123 4.629933 4.613450 4.790144 41 H 4.023685 3.825699 2.725091 3.862944 3.818326 42 H 5.547748 6.136479 5.437900 6.176760 6.059785 43 H 5.028737 5.080241 4.700942 5.099464 5.349544 44 H 2.723952 1.091256 2.189300 2.815841 4.227071 45 H 3.301492 1.091359 2.177626 2.730559 4.176700 46 H 6.078971 4.224998 2.786266 2.169697 1.092385 47 H 6.849021 4.712088 3.515158 2.172001 1.093063 48 H 5.880952 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503016 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297918 6.766873 27 C 4.873189 7.238630 6.555016 10.530688 7.372204 28 C 6.128028 8.531623 7.907974 11.865741 8.752138 29 C 6.579245 8.992233 8.555867 12.917003 9.551131 30 C 5.874658 8.222253 7.968544 12.737742 9.099773 31 C 4.533178 6.860410 6.616169 11.497048 7.771503 32 H 6.762820 7.931667 7.047684 8.894262 7.142148 33 H 5.733409 7.629111 7.224377 11.296859 8.087432 34 H 2.433856 4.184538 3.169450 7.105951 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607473 2.940253 37 H 4.829292 2.742229 2.729809 4.583454 2.163039 38 H 6.867092 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782715 4.034318 2.687010 4.593497 2.152080 41 H 4.889795 7.134984 6.275431 9.765561 6.905903 42 H 7.643511 10.058954 9.632283 13.934540 10.621399 43 H 6.520282 8.783565 8.671076 13.632543 9.877080 44 H 3.385060 5.144563 5.013270 9.890843 6.134805 45 H 2.553283 3.924046 3.538631 8.137549 4.485996 46 H 2.767199 4.798651 4.189570 8.574598 5.085536 47 H 2.690895 4.482728 4.394983 9.433019 5.580772 48 H 3.436289 5.707284 5.403939 10.242488 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081603 9.037363 7.929038 6.717921 27 C 8.704117 9.612670 9.368726 8.147023 7.061722 28 C 10.087426 10.996189 10.727835 9.484151 8.423179 29 C 10.850233 11.858677 11.716590 10.527370 9.385014 30 C 10.333488 11.441875 11.462635 10.367934 9.136650 31 C 8.979494 10.111669 10.193816 9.151514 7.888629 32 H 7.913726 8.364073 8.099025 7.338892 6.830138 33 H 9.102879 10.067587 10.128244 9.226204 8.169199 34 H 5.111070 6.005547 5.852687 4.735870 3.543506 35 H 6.804323 8.074476 8.403945 7.546633 6.171402 36 H 2.932413 4.252805 5.275471 5.287846 4.290947 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255296 9.049233 8.674144 7.400715 6.416708 42 H 11.927483 12.924910 12.753911 11.544067 10.423579 43 H 11.064547 12.225138 12.328830 11.279847 10.015880 44 H 7.099238 8.258191 8.572064 7.795138 6.558496 45 H 5.426107 6.528211 6.829024 6.110363 4.919285 46 H 6.442518 7.429529 7.308333 6.150647 4.920402 47 H 6.778742 7.934582 8.089213 7.123594 5.811789 48 H 7.832748 8.935559 8.935735 7.822558 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641970 5.633953 6.461285 7.226137 7.233150 33 H 3.159571 3.675721 4.089445 4.089961 3.621204 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042673 5.000778 5.057817 4.104750 36 H 7.302340 8.314802 9.602633 10.032605 9.217937 37 H 8.342182 9.147971 10.518387 11.167568 10.526387 38 H 10.059775 10.636405 12.022199 12.855334 12.392435 39 H 8.152415 8.185663 9.468495 10.604080 10.586472 40 H 5.899037 6.126377 7.465020 8.475712 8.319284 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929834 4.987092 4.052830 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324069 3.654138 4.734221 5.439201 5.222373 47 H 4.008190 4.727354 5.639130 5.959723 5.405590 48 H 2.666692 3.192151 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119212 4.162229 0.000000 34 H 4.435809 5.012594 4.964659 0.000000 35 H 2.833296 7.123865 4.786840 3.481433 0.000000 36 H 7.858160 8.734140 8.552668 5.226872 5.206687 37 H 9.148979 8.368007 9.279045 5.639154 6.817560 38 H 11.046152 9.117435 10.907645 7.028893 8.943164 39 H 9.447333 7.395282 9.501451 5.023915 8.084838 40 H 7.130743 6.469614 7.582254 2.759453 5.630026 41 H 3.369485 5.291258 4.230536 3.170954 4.522796 42 H 3.390732 8.010128 4.857145 6.933382 6.064862 43 H 2.136296 8.022628 4.128637 6.557717 4.576866 44 H 2.807662 5.154800 2.684982 3.642345 2.563057 45 H 4.106988 4.595868 3.790690 2.555956 3.020459 46 H 4.248094 7.417256 6.255339 2.653776 3.062839 47 H 4.428317 8.595658 6.840210 3.884642 2.513980 48 H 3.065000 7.890093 5.743612 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313140 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301827 4.959450 4.305412 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809943 10.094671 7.337685 5.436642 42 H 11.095402 12.250698 13.926898 11.579332 9.493999 43 H 9.730044 11.174311 13.144512 11.550559 9.240090 44 H 6.035822 7.110403 9.065769 8.310222 6.115987 45 H 4.829710 5.526731 7.346552 6.682418 4.607624 46 H 5.809676 6.878669 8.454958 6.376964 4.040921 47 H 5.372872 6.965422 8.864073 7.541856 5.154622 48 H 6.703385 8.112800 9.924997 8.087713 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987250 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494978 6.393854 6.057148 4.767437 4.407279 47 H 4.896816 6.873349 5.984932 4.911369 4.822662 48 H 3.556672 5.131637 4.543204 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496320274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000037 -0.000000 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3284 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3157 1479. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 0.000000052 -0.000000067 2 9 0.000000250 0.000000678 0.000000382 3 9 0.000000123 0.000000812 0.000000144 4 8 0.000000044 0.000000101 -0.000000168 5 7 0.000000099 0.000000062 0.000000571 6 7 0.000000281 -0.000000279 0.000000285 7 7 0.000000375 0.000000033 0.000000775 8 7 -0.000000143 -0.000000104 -0.000000182 9 7 -0.000000442 -0.000001460 -0.000000758 10 6 0.000000317 -0.000000313 0.000000694 11 6 0.000000286 -0.000000082 0.000000682 12 6 0.000000291 0.000000110 0.000000303 13 6 0.000000092 0.000000461 0.000000113 14 6 0.000000033 0.000000304 -0.000000054 15 6 -0.000000129 0.000000511 -0.000000228 16 6 -0.000000068 -0.000000005 -0.000000132 17 6 -0.000000070 -0.000000216 -0.000000345 18 6 -0.000000152 -0.000000366 -0.000000131 19 6 -0.000000306 -0.000001314 -0.000000605 20 6 -0.000000221 -0.000000523 -0.000000387 21 6 -0.000000232 -0.000000763 -0.000000506 22 6 -0.000000264 -0.000001005 -0.000000503 23 6 -0.000000382 -0.000001005 -0.000000537 24 6 -0.000000369 -0.000000787 -0.000000649 25 6 -0.000000281 -0.000000573 -0.000000421 26 6 0.000000154 0.000000492 0.000000177 27 6 0.000000103 0.000000527 0.000000158 28 6 0.000000100 0.000000755 0.000000252 29 6 0.000000256 0.000000982 0.000000326 30 6 0.000000236 0.000000928 0.000000433 31 6 0.000000117 0.000000714 0.000000324 32 1 0.000000327 -0.000000422 0.000000637 33 1 0.000000365 0.000000331 0.000000708 34 1 -0.000000062 -0.000000100 0.000000072 35 1 0.000000053 0.000000497 0.000000045 36 1 -0.000000125 -0.000000355 -0.000000269 37 1 -0.000000184 -0.000000760 -0.000000317 38 1 -0.000000286 -0.000001188 -0.000000483 39 1 -0.000000332 -0.000000825 -0.000000604 40 1 -0.000000242 -0.000000404 -0.000000446 41 1 0.000000015 0.000000416 0.000000042 42 1 0.000000254 0.000001139 0.000000407 43 1 0.000000288 0.000001084 0.000000514 44 1 0.000000219 0.000000227 0.000000411 45 1 0.000000117 -0.000000039 0.000000288 46 1 -0.000000158 0.000000416 -0.000000363 47 1 -0.000000176 0.000000544 -0.000000380 48 1 -0.000000072 0.000000714 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001460 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000031 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -4.09D-12 DEPred=-1.34D-11 R= 3.05D-01 Trust test= 3.05D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.45491212D-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= 2.25815735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 -0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 -0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 -0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00001 0.00001 -1.56632 D15 2.57043 0.00000 0.00000 0.00001 0.00001 2.57044 D16 0.53113 0.00000 0.00000 0.00001 0.00001 0.53114 D17 1.54005 0.00000 0.00000 0.00001 0.00001 1.54006 D18 -0.60638 0.00000 0.00000 0.00001 0.00001 -0.60636 D19 -2.64568 0.00000 0.00000 0.00001 0.00001 -2.64566 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 0.00000 0.00000 -0.00000 -0.00000 0.91814 D31 3.03379 -0.00000 0.00000 -0.00000 -0.00000 3.03379 D32 -1.13545 -0.00000 0.00000 -0.00000 -0.00000 -1.13545 D33 3.04831 0.00000 0.00000 -0.00000 -0.00000 3.04830 D34 -1.11923 0.00000 0.00000 -0.00000 -0.00000 -1.11923 D35 0.99472 -0.00000 0.00000 -0.00000 -0.00000 0.99471 D36 -1.14767 0.00000 0.00000 -0.00000 -0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 -0.00000 -0.00000 0.96798 D38 3.08193 -0.00000 0.00000 -0.00000 -0.00000 3.08193 D39 -1.05376 0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 -0.00000 0.00000 0.00000 0.00000 1.01135 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 -0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 -0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98859 -0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36132 -0.00000 0.00000 0.00000 0.00000 2.36132 D64 -0.80829 0.00000 0.00000 0.00001 0.00001 -0.80828 D65 -1.77117 -0.00000 0.00000 0.00000 0.00000 -1.77117 D66 1.34241 0.00000 0.00000 0.00000 0.00000 1.34241 D67 0.30103 -0.00000 0.00000 0.00000 0.00000 0.30103 D68 -2.86858 0.00000 0.00000 0.00001 0.00001 -2.86858 D69 -0.01285 0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02291 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86904 -0.00000 0.00000 -0.00002 -0.00002 2.86903 D74 -0.27414 -0.00000 0.00000 -0.00002 -0.00002 -0.27416 D75 -0.28886 -0.00000 0.00000 -0.00002 -0.00002 -0.28888 D76 2.85114 -0.00000 0.00000 -0.00002 -0.00002 2.85112 D77 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11181 D81 -3.13255 -0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11635 0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.343705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977461 6.695195 2 9 0 -2.003128 10.812771 2.790486 3 9 0 2.382339 9.359620 -0.049470 4 8 0 1.084526 8.430851 4.470816 5 7 0 1.112612 11.208233 5.094554 6 7 0 2.114124 10.936094 5.958481 7 7 0 2.699031 12.629224 4.575615 8 7 0 -0.487529 7.380557 6.491535 9 7 0 3.764025 4.202906 11.977355 10 6 0 3.038409 11.812929 5.606698 11 6 0 1.479353 12.215167 4.279708 12 6 0 -0.110889 10.438685 5.110348 13 6 0 -0.054232 9.196518 4.177880 14 6 0 -1.351267 8.341293 4.376551 15 6 0 -1.364430 7.115302 3.453919 16 6 0 -1.472845 7.893717 5.807505 17 6 0 -2.182968 7.278224 8.052155 18 6 0 -0.862869 7.032149 7.771469 19 6 0 2.980637 4.685582 11.266069 20 6 0 0.124825 6.437176 8.682565 21 6 0 -0.109509 6.367912 10.064136 22 6 0 0.820638 5.792469 10.914128 23 6 0 2.016764 5.277913 10.392551 24 6 0 2.266454 5.349249 9.015128 25 6 0 1.326679 5.924071 8.173672 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183171 9.291831 1.968385 28 6 0 1.294979 9.718863 0.653794 29 6 0 0.327566 10.500709 0.041346 30 6 0 -0.791197 10.863462 0.784798 31 6 0 -0.900687 10.436256 2.098350 32 1 0 3.989775 11.868472 6.118716 33 1 0 0.834733 12.611523 3.507637 34 1 0 0.911037 7.992841 5.326938 35 1 0 -2.211546 8.973725 4.140460 36 1 0 -2.733153 7.070298 8.958601 37 1 0 -1.019377 6.782828 10.485358 38 1 0 0.631899 5.746194 11.981249 39 1 0 3.191840 4.951994 8.611899 40 1 0 1.515538 5.972944 7.107175 41 1 0 1.958836 8.682245 2.414586 42 1 0 0.449152 10.815772 -0.988877 43 1 0 -1.580376 11.473013 0.358546 44 1 0 -0.939875 11.090003 4.828557 45 1 0 -0.258183 10.114521 6.141990 46 1 0 -0.481611 6.497544 3.633671 47 1 0 -2.257024 6.511268 3.636142 48 1 0 -1.367283 7.422574 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442846 3.895248 5.611644 2.846697 0.000000 6 N 5.923758 5.196457 6.217128 3.090220 1.350354 7 N 7.629521 5.347568 5.672919 4.499327 2.192085 8 N 2.556217 5.270189 7.411988 2.767269 4.377569 9 N 9.350106 12.702320 13.158467 9.022380 10.172391 10 C 7.206469 5.860756 6.200112 4.067719 2.082461 11 C 6.598675 4.038832 5.264153 3.809653 1.346250 12 C 4.088241 3.016996 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716196 3.810427 5.599015 2.960091 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263672 17 C 1.715054 6.341177 9.529458 4.983077 5.920576 18 C 2.543572 6.356374 8.781548 4.079587 5.339296 19 C 8.190032 11.585157 12.257488 7.987348 9.171810 20 C 3.983391 7.641375 9.480795 4.757583 6.050829 21 C 4.700281 8.732042 10.837188 6.080022 7.044078 22 C 6.074745 9.958446 11.634601 6.967565 7.955073 23 C 6.765588 10.226709 11.217387 6.773258 8.003434 24 C 6.297203 9.318024 9.912791 5.616403 7.143524 25 C 4.981808 7.997855 8.974267 4.478138 6.119572 26 C 5.266008 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648241 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162538 30 C 6.927192 2.343956 3.609552 4.798194 4.724125 31 C 5.606861 1.355061 4.068234 3.686641 3.691417 32 H 7.989824 6.935885 6.850161 4.793045 3.124563 33 H 6.787555 3.435589 5.061913 4.297456 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230074 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449403 7.251530 10.609175 6.046983 6.844215 37 H 4.424573 8.741812 11.366359 6.581573 7.293172 38 H 6.771749 10.820522 12.683023 7.988670 8.802927 39 H 7.122529 9.758342 9.752013 5.804462 7.472310 40 H 4.925498 7.378261 7.964828 3.630078 5.623277 41 H 6.562144 4.514155 2.590321 2.248488 3.778748 42 H 8.874429 4.505248 2.596166 5.991644 6.132074 43 H 7.368067 2.555185 4.509546 5.767774 5.454545 44 H 4.155989 2.315405 6.150323 3.361141 2.073026 45 H 3.492621 3.842521 6.773212 2.725882 2.042647 46 H 4.210571 4.652651 5.473501 2.625124 5.183273 47 H 3.465308 4.391187 6.574232 3.943024 5.961786 48 H 4.611167 3.470749 4.882389 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432217 0.000000 9 N 9.180677 11.266002 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951092 0.000000 11 C 2.203915 1.321597 5.668708 11.343272 2.086470 12 C 2.432577 3.602784 3.376637 10.052645 3.471741 13 C 3.301278 4.418384 2.972955 10.017337 4.295528 14 C 4.609169 5.901771 2.478349 10.053093 5.730164 15 C 5.742092 6.940695 3.172763 10.364943 6.788752 16 C 4.705869 6.430173 1.304637 8.894602 5.979294 17 C 6.019011 8.034516 2.306626 7.760896 7.335297 18 C 5.233566 7.363958 1.378587 6.863107 6.539271 19 C 8.245620 10.389559 6.487468 1.163013 9.101148 20 C 5.623007 7.863525 2.462835 5.393642 6.844607 21 C 6.532170 8.787252 3.732537 4.832383 7.708849 22 C 7.258679 9.510327 4.877771 3.510084 8.326659 23 C 7.189261 9.399149 5.090238 2.592328 8.164225 24 C 6.370175 8.537823 4.251959 3.511639 7.347956 25 C 5.536020 7.732298 2.870938 4.834363 6.648159 26 C 4.037247 4.386133 4.430074 11.353616 4.670797 27 C 4.414878 4.498185 5.186819 11.521173 4.799497 28 C 5.503849 5.081559 6.536377 12.835303 5.652957 29 C 6.196276 5.542023 7.211426 13.926230 6.328012 30 C 5.934068 5.447008 6.692510 13.798057 6.230417 31 C 4.923367 4.889163 5.367315 12.578113 5.451625 32 H 2.100731 2.150797 6.350325 9.650674 1.081825 33 H 3.232730 2.148603 6.165633 12.289089 3.146427 34 H 3.241760 5.025680 1.920199 8.168916 4.381443 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887758 8.923052 3.350449 7.716744 8.187719 37 H 6.896453 9.106699 4.073177 5.635865 8.097461 38 H 8.087385 10.319523 5.836199 3.491699 9.123128 39 H 6.634120 8.687595 4.891995 3.494971 7.491808 40 H 5.129392 7.219108 2.524414 5.648661 6.219002 41 H 4.202754 4.560326 4.929564 10.713063 4.599591 42 H 7.145096 6.270098 8.284602 14.927878 7.155430 43 H 6.730296 6.118318 7.453594 14.711009 6.999416 44 H 3.259958 3.959143 4.090244 10.984720 4.117629 45 H 2.517241 4.185974 2.765744 9.229129 3.746818 46 H 5.642988 6.971459 2.991176 9.638872 6.673582 47 H 6.639223 7.929342 3.469877 10.543120 7.748052 48 H 6.090163 6.953730 4.180073 11.327874 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387402 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897258 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969480 2.522980 1.504239 2.481340 17 C 7.212306 4.789181 4.818857 3.915598 4.673363 18 C 6.673985 4.387657 4.272268 3.671221 4.347381 19 C 10.380643 8.974889 8.933163 8.921607 9.263522 20 C 7.389524 5.369206 5.285661 4.934194 5.478729 21 C 8.377021 6.411803 6.530856 6.146936 6.769667 22 C 9.257455 7.492592 7.598025 7.345311 7.885374 23 C 9.261811 7.685190 7.633258 7.544547 7.934298 24 C 8.377622 6.841156 6.601971 6.599745 6.872358 25 C 7.400280 5.642011 5.346230 5.237603 5.562119 26 C 3.316569 2.517995 1.524988 2.537873 2.998597 27 C 3.738426 3.586334 2.534190 3.623005 3.665291 28 C 4.405993 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096027 30 C 4.381427 4.399277 3.851600 4.424444 4.636972 31 C 3.686114 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458312 5.221128 6.633466 7.639456 33 H 1.081077 2.860788 3.591900 4.875293 5.920106 34 H 4.387221 2.659586 1.923777 2.478442 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130617 5.747292 5.878157 4.951790 5.672473 37 H 8.617659 6.563641 6.822147 6.313200 7.047747 38 H 10.093538 8.353472 8.559677 8.276407 8.864262 39 H 8.628683 7.298811 6.943593 7.075686 7.214170 40 H 6.852826 5.155136 4.629943 4.613454 4.790144 41 H 4.023694 3.825699 2.725091 3.862944 3.818327 42 H 5.547757 6.136479 5.437900 6.176760 6.059785 43 H 5.028742 5.080241 4.700942 5.099463 5.349543 44 H 2.723948 1.091256 2.189299 2.815841 4.227070 45 H 3.301490 1.091359 2.177626 2.730558 4.176700 46 H 6.078977 4.224997 2.786265 2.169696 1.092385 47 H 6.849025 4.712089 3.515158 2.172001 1.093063 48 H 5.880958 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774560 2.452480 2.424805 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297914 6.766871 27 C 4.873190 7.238630 6.555016 10.530686 7.372202 28 C 6.128029 8.531623 7.907974 11.865738 8.752137 29 C 6.579246 8.992233 8.555867 12.917000 9.551129 30 C 5.874658 8.222253 7.968543 12.737738 9.099771 31 C 4.533178 6.860409 6.616167 11.497043 7.771500 32 H 6.762821 7.931666 7.047679 8.894240 7.142138 33 H 5.733411 7.629106 7.224372 11.296846 8.087423 34 H 2.433857 4.184538 3.169449 7.105947 3.781330 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134984 6.275431 9.765559 6.905902 42 H 7.643512 10.058954 9.632283 13.934538 10.621397 43 H 6.520282 8.783564 8.671074 13.632539 9.877077 44 H 3.385061 5.144562 5.013267 9.890833 6.134799 45 H 2.553283 3.924042 3.538625 8.137538 4.485987 46 H 2.767200 4.798654 4.189574 8.574606 5.085542 47 H 2.690895 4.482731 4.394987 9.433027 5.580777 48 H 3.436289 5.707285 5.403942 10.242494 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081594 9.037359 7.929040 6.717925 27 C 8.704109 9.612663 9.368724 8.147026 7.061727 28 C 10.087418 10.996182 10.727833 9.484155 8.423183 29 C 10.850225 11.858669 11.716588 10.527373 9.385018 30 C 10.333479 11.441866 11.462631 10.367936 9.136653 31 C 8.979485 10.111660 10.193812 9.151516 7.888632 32 H 7.913699 8.364043 8.099006 7.338890 6.830141 33 H 9.102855 10.067562 10.128232 9.226208 8.169205 34 H 5.111062 6.005539 5.852683 4.735871 3.543509 35 H 6.804319 8.074472 8.403944 7.546634 6.171403 36 H 2.932415 4.252807 5.275469 5.287842 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674142 7.400719 6.416713 42 H 11.927475 12.924902 12.753908 11.544071 10.423583 43 H 11.064538 12.225128 12.328825 11.279849 10.015883 44 H 7.099221 8.258174 8.572055 7.795137 6.558499 45 H 5.426087 6.528192 6.829014 6.110362 4.919288 46 H 6.442526 7.429538 7.308340 6.150652 4.920406 47 H 6.778752 7.934592 8.089220 7.123596 5.811790 48 H 7.832752 8.935565 8.935740 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633947 6.461279 7.226132 7.233148 33 H 3.159585 3.675740 4.089465 4.089979 3.621218 34 H 3.196342 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342168 9.147959 10.518375 11.167555 10.526372 38 H 10.059763 10.636394 12.022188 12.855322 12.392423 39 H 8.152422 8.185671 9.468503 10.604087 10.586479 40 H 5.899047 6.126389 7.465031 8.475723 8.319293 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990154 4.929832 4.987090 4.052828 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654137 4.734220 5.439200 5.222371 47 H 4.008190 4.727355 5.639130 5.959723 5.405590 48 H 2.666691 3.192152 3.927897 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490856 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012590 4.964666 0.000000 35 H 2.833296 7.123864 4.786842 3.481434 0.000000 36 H 7.858159 8.734139 8.552661 5.226872 5.206687 37 H 9.148964 8.367971 9.279009 5.639142 6.817553 38 H 11.046140 9.117396 10.907612 7.028883 8.943159 39 H 9.447339 7.395291 9.501464 5.023920 8.084841 40 H 7.130752 6.469633 7.582276 2.759465 5.630030 41 H 3.369485 5.291251 4.230555 3.170955 4.522796 42 H 3.390732 8.010123 4.857162 6.933383 6.064861 43 H 2.136296 8.022626 4.128647 6.557717 4.576865 44 H 2.807660 5.154801 2.684975 3.642344 2.563056 45 H 4.106988 4.595872 3.790686 2.555956 3.020457 46 H 4.248093 7.417251 6.255349 2.653778 3.062839 47 H 4.428316 8.595656 6.840218 3.884644 2.513980 48 H 3.064998 7.890089 5.743623 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809932 10.094661 7.337694 5.436655 42 H 11.095403 12.250685 13.926887 11.579340 9.494010 43 H 9.730044 11.174296 13.144498 11.550565 9.240099 44 H 6.035822 7.110378 9.065747 8.310228 6.115999 45 H 4.829707 5.526703 7.346528 6.682424 4.607638 46 H 5.809679 6.878677 8.454968 6.376967 4.040921 47 H 5.372875 6.965434 8.864086 7.541856 5.154618 48 H 6.703387 8.112804 9.925003 8.087717 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987248 4.531880 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494978 6.393853 6.057146 4.767435 4.407279 47 H 4.896817 6.873350 5.984931 4.911369 4.822662 48 H 3.556674 5.131637 4.543202 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498206456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000022 -0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1331 708. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 0.000000082 -0.000000154 2 9 0.000000219 0.000000683 0.000000381 3 9 0.000000108 0.000000796 0.000000171 4 8 -0.000000025 0.000000124 0.000000064 5 7 0.000000343 -0.000000034 0.000000428 6 7 0.000000137 -0.000000222 0.000000516 7 7 0.000000391 -0.000000071 0.000000704 8 7 -0.000000091 -0.000000115 -0.000000225 9 7 -0.000000396 -0.000001489 -0.000000714 10 6 0.000000265 -0.000000262 0.000000584 11 6 0.000000331 0.000000168 0.000000681 12 6 0.000000133 0.000000107 0.000000374 13 6 0.000000059 0.000000183 0.000000126 14 6 -0.000000039 0.000000360 -0.000000035 15 6 -0.000000106 0.000000499 -0.000000300 16 6 -0.000000051 0.000000181 -0.000000119 17 6 -0.000000157 -0.000000246 -0.000000190 18 6 -0.000000153 -0.000000277 -0.000000346 19 6 -0.000000577 -0.000001157 -0.000000837 20 6 -0.000000213 -0.000000569 -0.000000381 21 6 -0.000000205 -0.000000807 -0.000000289 22 6 -0.000000198 -0.000001069 -0.000000502 23 6 -0.000000249 -0.000001070 -0.000000540 24 6 -0.000000285 -0.000000818 -0.000000405 25 6 -0.000000188 -0.000000595 -0.000000461 26 6 0.000000114 0.000000519 0.000000197 27 6 0.000000080 0.000000560 0.000000143 28 6 0.000000175 0.000000771 0.000000215 29 6 0.000000185 0.000000965 0.000000360 30 6 0.000000238 0.000000939 0.000000398 31 6 0.000000227 0.000000712 0.000000356 32 1 0.000000284 -0.000000449 0.000000620 33 1 0.000000391 0.000000285 0.000000738 34 1 -0.000000047 0.000000009 -0.000000171 35 1 0.000000051 0.000000436 0.000000075 36 1 -0.000000172 -0.000000354 -0.000000279 37 1 -0.000000210 -0.000000787 -0.000000324 38 1 -0.000000313 -0.000001194 -0.000000524 39 1 -0.000000363 -0.000000791 -0.000000627 40 1 -0.000000238 -0.000000383 -0.000000453 41 1 0.000000044 0.000000394 0.000000036 42 1 0.000000247 0.000001141 0.000000407 43 1 0.000000303 0.000001078 0.000000511 44 1 0.000000245 0.000000215 0.000000470 45 1 0.000000146 -0.000000082 0.000000271 46 1 -0.000000169 0.000000387 -0.000000369 47 1 -0.000000161 0.000000562 -0.000000375 48 1 -0.000000078 0.000000682 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001489 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000030 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 3.14D-11 DEPred=-4.34D-12 R=-7.22D+00 Trust test=-7.22D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.64082677D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 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0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.690153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977471 6.695201 2 9 0 -2.003128 10.812772 2.790484 3 9 0 2.382335 9.359611 -0.049471 4 8 0 1.084527 8.430857 4.470819 5 7 0 1.112614 11.208238 5.094549 6 7 0 2.114120 10.936108 5.958486 7 7 0 2.699039 12.629219 4.575602 8 7 0 -0.487528 7.380563 6.491539 9 7 0 3.764022 4.202893 11.977351 10 6 0 3.038409 11.812935 5.606698 11 6 0 1.479362 12.215161 4.279693 12 6 0 -0.110888 10.438692 5.110345 13 6 0 -0.054232 9.196522 4.177881 14 6 0 -1.351267 8.341297 4.376555 15 6 0 -1.364431 7.115304 3.453926 16 6 0 -1.472843 7.893725 5.807509 17 6 0 -2.182967 7.278231 8.052160 18 6 0 -0.862868 7.032153 7.771473 19 6 0 2.980635 4.685572 11.266067 20 6 0 0.124825 6.437177 8.682567 21 6 0 -0.109520 6.367887 10.064136 22 6 0 0.820627 5.792441 10.914126 23 6 0 2.016764 5.277906 10.392550 24 6 0 2.266463 5.349268 9.015131 25 6 0 1.326689 5.924092 8.173676 26 6 0 0.066392 9.648061 2.726278 27 6 0 1.183169 9.291828 1.968385 28 6 0 1.294976 9.718857 0.653792 29 6 0 0.327564 10.500701 0.041343 30 6 0 -0.791199 10.863457 0.784795 31 6 0 -0.900688 10.436255 2.098348 32 1 0 3.989772 11.868482 6.118721 33 1 0 0.834748 12.611509 3.507613 34 1 0 0.911037 7.992847 5.326941 35 1 0 -2.211546 8.973729 4.140464 36 1 0 -2.733152 7.070305 8.958606 37 1 0 -1.019395 6.782785 10.485358 38 1 0 0.631880 5.746145 11.981244 39 1 0 3.191857 4.952029 8.611902 40 1 0 1.515556 5.972984 7.107182 41 1 0 1.958834 8.682244 2.414587 42 1 0 0.449148 10.815762 -0.988881 43 1 0 -1.580378 11.473007 0.358542 44 1 0 -0.939874 11.090009 4.828555 45 1 0 -0.258181 10.114530 6.141988 46 1 0 -0.481612 6.497546 3.633679 47 1 0 -2.257025 6.511271 3.636151 48 1 0 -1.367284 7.422573 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442846 3.895248 5.611645 2.846695 0.000000 6 N 5.923755 5.196459 6.217140 3.090226 1.350354 7 N 7.629521 5.347570 5.672912 4.499319 2.192085 8 N 2.556217 5.270191 7.411987 2.767270 4.377571 9 N 9.350106 12.702325 13.158467 9.022383 10.172403 10 C 7.206466 5.860758 6.200119 4.067718 2.082461 11 C 6.598677 4.038834 5.264142 3.809643 1.346250 12 C 4.088241 3.016996 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716195 3.810427 5.599014 2.960092 5.057618 16 C 1.738015 4.231369 7.163480 2.935199 4.263672 17 C 1.715054 6.341180 9.529457 4.983078 5.920580 18 C 2.543572 6.356377 8.781547 4.079588 5.339301 19 C 8.190032 11.585162 12.257488 7.987351 9.171821 20 C 3.983391 7.641379 9.480795 4.757585 6.050837 21 C 4.700281 8.732054 10.837195 6.080032 7.044104 22 C 6.074745 9.958458 11.634608 6.967574 7.955098 23 C 6.765589 10.226714 11.217387 6.773261 8.003445 24 C 6.297204 9.318021 9.912784 5.616399 7.143519 25 C 4.981809 7.997852 8.974259 4.478132 6.119563 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424584 3.625135 2.348262 2.648241 3.667493 28 C 7.594473 4.079165 1.343870 4.033972 4.687412 29 C 7.840894 3.617635 2.352110 4.947475 5.162539 30 C 6.927192 2.343956 3.609552 4.798194 4.724125 31 C 5.606861 1.355061 4.068234 3.686641 3.691418 32 H 7.989820 6.935888 6.850174 4.793047 3.124562 33 H 6.787559 3.435589 5.061888 4.297442 2.136527 34 H 4.110212 4.783090 5.739213 0.977188 3.230074 35 H 2.843673 2.290844 6.229623 3.356775 4.117444 36 H 2.449403 7.251532 10.609174 6.046983 6.844219 37 H 4.424573 8.741831 11.366372 6.581588 7.293210 38 H 6.771748 10.820538 12.683033 7.988682 8.802961 39 H 7.122531 9.758334 9.752000 5.804451 7.472294 40 H 4.925500 7.378250 7.964812 3.630060 5.623250 41 H 6.562143 4.514155 2.590321 2.248488 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132075 43 H 7.368067 2.555185 4.509546 5.767774 5.454546 44 H 4.155990 2.315406 6.150324 3.361140 2.073026 45 H 3.492621 3.842521 6.773212 2.725881 2.042647 46 H 4.210570 4.652651 5.473500 2.625126 5.183273 47 H 3.465307 4.391187 6.574231 3.943025 5.961785 48 H 4.611167 3.470750 4.882388 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432217 0.000000 9 N 9.180692 11.266013 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951105 0.000000 11 C 2.203915 1.321597 5.668708 11.343282 2.086470 12 C 2.432576 3.602784 3.376641 10.052656 3.471741 13 C 3.301282 4.418381 2.972956 10.017342 4.295529 14 C 4.609171 5.901768 2.478349 10.053093 5.730164 15 C 5.742097 6.940691 3.172761 10.364938 6.788753 16 C 4.705868 6.430171 1.304637 8.894602 5.979292 17 C 6.019011 8.034520 2.306626 7.760896 7.335298 18 C 5.233569 7.363961 1.378587 6.863107 6.539274 19 C 8.245633 10.389569 6.487468 1.163013 9.101160 20 C 5.623015 7.863531 2.462836 5.393642 6.844613 21 C 6.532195 8.787280 3.732539 4.832382 7.708876 22 C 7.258705 9.510355 4.877774 3.510083 8.326686 23 C 7.189273 9.399158 5.090238 2.592327 8.164236 24 C 6.370170 8.537811 4.251957 3.511639 7.347946 25 C 5.536011 7.732283 2.870936 4.834363 6.648146 26 C 4.037254 4.386129 4.430075 11.353619 4.670801 27 C 4.414888 4.498179 5.186819 11.521175 4.799502 28 C 5.503860 5.081554 6.536377 12.835304 5.652963 29 C 6.196285 5.542020 7.211426 13.926232 6.328018 30 C 5.934074 5.447008 6.692511 13.798060 6.230422 31 C 4.923371 4.889163 5.367317 12.578117 5.451628 32 H 2.100731 2.150797 6.350325 9.650688 1.081825 33 H 3.232730 2.148603 6.165633 12.289099 3.146427 34 H 3.241766 5.025675 1.920199 8.168919 4.381444 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887757 8.923057 3.350449 7.716745 8.187720 37 H 6.896490 9.106742 4.073182 5.635864 8.097501 38 H 8.087420 10.319563 5.836202 3.491699 9.123167 39 H 6.634104 8.687567 4.891992 3.494972 7.491785 40 H 5.129365 7.219071 2.524409 5.648661 6.218968 41 H 4.202766 4.560318 4.929564 10.713064 4.599596 42 H 7.145105 6.270096 8.284602 14.927880 7.155437 43 H 6.730301 6.118319 7.453595 14.711013 6.999420 44 H 3.259956 3.959147 4.090248 10.984731 4.117629 45 H 2.517236 4.185974 2.765748 9.229140 3.746816 46 H 5.642994 6.971454 2.991174 9.638865 6.673583 47 H 6.639226 7.929339 3.469874 10.543113 7.748052 48 H 6.090169 6.953726 4.180072 11.327869 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387397 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897252 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212311 4.789185 4.818858 3.915598 4.673361 18 C 6.673990 4.387662 4.272270 3.671221 4.347378 19 C 10.380653 8.974899 8.933167 8.921608 9.263516 20 C 7.389531 5.369214 5.285665 4.934194 5.478725 21 C 8.377048 6.411825 6.530868 6.146940 6.769661 22 C 9.257481 7.492612 7.598036 7.345314 7.885368 23 C 9.261821 7.685200 7.633262 7.544548 7.934293 24 C 8.377612 6.841154 6.601968 6.599743 6.872356 25 C 7.400268 5.642006 5.346225 5.237601 5.562118 26 C 3.316562 2.517995 1.524988 2.537873 2.998597 27 C 3.738416 3.586335 2.534190 3.623004 3.665290 28 C 4.405983 4.728158 3.809514 4.770664 4.657433 29 C 4.714830 5.088307 4.354032 5.125969 5.096026 30 C 4.381423 4.399277 3.851600 4.424444 4.636971 31 C 3.686110 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221130 6.633467 7.639458 33 H 1.081077 2.860789 3.591891 4.875288 5.920096 34 H 4.387215 2.659586 1.923776 2.478441 3.075064 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130623 5.747295 5.878158 4.951789 5.672471 37 H 8.617701 6.563673 6.822165 6.313206 7.047741 38 H 10.093576 8.353499 8.559692 8.276411 8.864254 39 H 8.628659 7.298801 6.943584 7.075683 7.214169 40 H 6.852793 5.155116 4.629929 4.613449 4.790146 41 H 4.023683 3.825699 2.725091 3.862944 3.818326 42 H 5.547750 6.136479 5.437900 6.176760 6.059784 43 H 5.028740 5.080241 4.700942 5.099463 5.349543 44 H 2.723953 1.091256 2.189300 2.815842 4.227072 45 H 3.301492 1.091359 2.177626 2.730558 4.176700 46 H 6.078970 4.224998 2.786266 2.169697 1.092385 47 H 6.849021 4.712089 3.515158 2.172001 1.093063 48 H 5.880952 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453007 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758515 10.297917 6.766873 27 C 4.873189 7.238630 6.555016 10.530687 7.372203 28 C 6.128028 8.531623 7.907974 11.865740 8.752137 29 C 6.579245 8.992234 8.555867 12.917002 9.551131 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771503 32 H 6.762819 7.931665 7.047680 8.894253 7.142143 33 H 5.733410 7.629113 7.224377 11.296855 8.087430 34 H 2.433856 4.184537 3.169450 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829292 2.742228 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675855 3.408422 40 H 3.782714 4.034319 2.687010 4.593496 2.152080 41 H 4.889795 7.134984 6.275431 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632543 9.877080 44 H 3.385062 5.144567 5.013272 9.890843 6.134807 45 H 2.553283 3.924047 3.538632 8.137549 4.485996 46 H 2.767199 4.798651 4.189571 8.574599 5.085537 47 H 2.690895 4.482727 4.394983 9.433020 5.580772 48 H 3.436289 5.707283 5.403940 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039567 9.081604 9.037363 7.929036 6.717919 27 C 8.704118 9.612671 9.368725 8.147021 7.061720 28 C 10.087427 10.996190 10.727834 9.484149 8.423176 29 C 10.850234 11.858678 11.716590 10.527368 9.385012 30 C 10.333490 11.441876 11.462635 10.367932 9.136648 31 C 8.979496 10.111671 10.193816 9.151512 7.888627 32 H 7.913725 8.364070 8.099017 7.338879 6.830127 33 H 9.102882 10.067588 10.128240 9.226197 8.169192 34 H 5.111071 6.005548 5.852686 4.735867 3.543503 35 H 6.804324 8.074476 8.403945 7.546633 6.171401 36 H 2.932412 4.252805 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255297 9.049234 8.674143 7.400712 6.416706 42 H 11.927484 12.924911 12.753910 11.544065 10.423577 43 H 11.064549 12.225139 12.328829 11.279845 10.015878 44 H 7.099242 8.258194 8.572065 7.795136 6.558494 45 H 5.426111 6.528214 6.829025 6.110360 4.919282 46 H 6.442518 7.429530 7.308334 6.150649 4.920404 47 H 6.778740 7.934581 8.089214 7.123596 5.811791 48 H 7.832748 8.935560 8.935736 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641972 5.633956 6.461289 7.226141 7.233155 33 H 3.159570 3.675718 4.089442 4.089960 3.621205 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314802 9.602633 10.032605 9.217937 37 H 8.342185 9.147974 10.518389 11.167571 10.526390 38 H 10.059777 10.636406 12.022200 12.855335 12.392437 39 H 8.152412 8.185659 9.468491 10.604076 10.586469 40 H 5.899033 6.126373 7.465016 8.475708 8.319280 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929833 4.987091 4.052829 45 H 3.462660 4.491469 5.717443 6.140855 5.435487 46 H 3.324068 3.654137 4.734220 5.439200 5.222371 47 H 4.008189 4.727354 5.639129 5.959723 5.405589 48 H 2.666691 3.192151 3.927896 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119214 4.162229 0.000000 34 H 4.435809 5.012592 4.964657 0.000000 35 H 2.833297 7.123864 4.786842 3.481433 0.000000 36 H 7.858160 8.734138 8.552671 5.226872 5.206687 37 H 9.148982 8.368011 9.279052 5.639156 6.817561 38 H 11.046154 9.117436 10.907649 7.028894 8.943165 39 H 9.447330 7.395266 9.501440 5.023912 8.084837 40 H 7.130740 6.469598 7.582243 2.759447 5.630025 41 H 3.369485 5.291260 4.230533 3.170954 4.522796 42 H 3.390732 8.010133 4.857144 6.933382 6.064862 43 H 2.136296 8.022633 4.128640 6.557717 4.576866 44 H 2.807661 5.154800 2.684983 3.642345 2.563057 45 H 4.106988 4.595868 3.790690 2.555956 3.020457 46 H 4.248093 7.417255 6.255337 2.653777 3.062839 47 H 4.428316 8.595658 6.840211 3.884642 2.513980 48 H 3.064999 7.890093 5.743611 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313137 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809945 10.094672 7.337681 5.436638 42 H 11.095403 12.250701 13.926900 11.579328 9.493996 43 H 9.730045 11.174314 13.144514 11.550556 9.240087 44 H 6.035825 7.110410 9.065774 8.310218 6.115982 45 H 4.829712 5.526738 7.346557 6.682414 4.607618 46 H 5.809676 6.878668 8.454958 6.376967 4.040925 47 H 5.372870 6.965420 8.864071 7.541859 5.154627 48 H 6.703384 8.112799 9.924997 8.087715 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987249 4.531881 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494977 6.393853 6.057146 4.767437 4.407279 47 H 4.896816 6.873349 5.984931 4.911370 4.822662 48 H 3.556673 5.131636 4.543202 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496909920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000024 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2590. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2863 2403. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 0.000000054 -0.000000066 2 9 0.000000218 0.000000688 0.000000402 3 9 0.000000122 0.000000808 0.000000150 4 8 0.000000019 0.000000083 -0.000000090 5 7 0.000000129 0.000000022 0.000000556 6 7 0.000000320 -0.000000263 0.000000357 7 7 0.000000368 -0.000000019 0.000000792 8 7 -0.000000167 -0.000000072 -0.000000260 9 7 -0.000000482 -0.000001438 -0.000000793 10 6 0.000000292 -0.000000294 0.000000651 11 6 0.000000342 0.000000038 0.000000650 12 6 0.000000216 0.000000077 0.000000316 13 6 0.000000090 0.000000363 0.000000106 14 6 0.000000019 0.000000323 -0.000000054 15 6 -0.000000108 0.000000516 -0.000000228 16 6 0.000000034 -0.000000001 -0.000000111 17 6 -0.000000152 -0.000000219 -0.000000277 18 6 -0.000000168 -0.000000326 -0.000000227 19 6 -0.000000223 -0.000001364 -0.000000529 20 6 -0.000000206 -0.000000552 -0.000000334 21 6 -0.000000259 -0.000000756 -0.000000453 22 6 -0.000000310 -0.000000993 -0.000000493 23 6 -0.000000375 -0.000001006 -0.000000542 24 6 -0.000000340 -0.000000789 -0.000000658 25 6 -0.000000264 -0.000000571 -0.000000482 26 6 0.000000123 0.000000512 0.000000197 27 6 0.000000100 0.000000537 0.000000145 28 6 0.000000097 0.000000773 0.000000235 29 6 0.000000241 0.000000977 0.000000343 30 6 0.000000252 0.000000925 0.000000420 31 6 0.000000182 0.000000698 0.000000305 32 1 0.000000295 -0.000000430 0.000000619 33 1 0.000000362 0.000000323 0.000000712 34 1 -0.000000044 -0.000000061 -0.000000006 35 1 0.000000042 0.000000488 0.000000048 36 1 -0.000000123 -0.000000355 -0.000000277 37 1 -0.000000175 -0.000000764 -0.000000324 38 1 -0.000000285 -0.000001187 -0.000000468 39 1 -0.000000318 -0.000000834 -0.000000612 40 1 -0.000000247 -0.000000403 -0.000000444 41 1 0.000000029 0.000000406 0.000000043 42 1 0.000000253 0.000001137 0.000000415 43 1 0.000000290 0.000001083 0.000000516 44 1 0.000000213 0.000000239 0.000000416 45 1 0.000000119 -0.000000044 0.000000295 46 1 -0.000000170 0.000000416 -0.000000367 47 1 -0.000000172 0.000000550 -0.000000379 48 1 -0.000000074 0.000000708 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000025 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -1.77D-11 DEPred=-5.69D-12 R= 3.12D+00 Trust test= 3.12D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.00464704D-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= 2.25815735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.407932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977462 6.695196 2 9 0 -2.003128 10.812771 2.790485 3 9 0 2.382338 9.359618 -0.049470 4 8 0 1.084526 8.430852 4.470817 5 7 0 1.112613 11.208233 5.094553 6 7 0 2.114124 10.936096 5.958482 7 7 0 2.699034 12.629221 4.575613 8 7 0 -0.487529 7.380559 6.491536 9 7 0 3.764025 4.202905 11.977354 10 6 0 3.038410 11.812928 5.606698 11 6 0 1.479356 12.215165 4.279705 12 6 0 -0.110888 10.438686 5.110347 13 6 0 -0.054232 9.196518 4.177880 14 6 0 -1.351268 8.341294 4.376552 15 6 0 -1.364431 7.115303 3.453920 16 6 0 -1.472845 7.893719 5.807506 17 6 0 -2.182968 7.278225 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980637 4.685581 11.266068 20 6 0 0.124825 6.437177 8.682566 21 6 0 -0.109512 6.367905 10.064136 22 6 0 0.820636 5.792463 10.914128 23 6 0 2.016765 5.277912 10.392551 24 6 0 2.266457 5.349256 9.015129 25 6 0 1.326682 5.924077 8.173673 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183170 9.291830 1.968385 28 6 0 1.294978 9.718862 0.653794 29 6 0 0.327566 10.500707 0.041345 30 6 0 -0.791197 10.863461 0.784797 31 6 0 -0.900687 10.436256 2.098349 32 1 0 3.989775 11.868472 6.118718 33 1 0 0.834738 12.611520 3.507632 34 1 0 0.911037 7.992842 5.326939 35 1 0 -2.211546 8.973726 4.140461 36 1 0 -2.733154 7.070298 8.958602 37 1 0 -1.019382 6.782816 10.485358 38 1 0 0.631894 5.746182 11.981247 39 1 0 3.191845 4.952005 8.611900 40 1 0 1.515543 5.972955 7.107177 41 1 0 1.958836 8.682245 2.414587 42 1 0 0.449151 10.815770 -0.988877 43 1 0 -1.580376 11.473012 0.358545 44 1 0 -0.939874 11.090005 4.828556 45 1 0 -0.258183 10.114523 6.141990 46 1 0 -0.481612 6.497545 3.633672 47 1 0 -2.257025 6.511269 3.636144 48 1 0 -1.367284 7.422574 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442847 3.895248 5.611645 2.846697 0.000000 6 N 5.923758 5.196458 6.217131 3.090221 1.350354 7 N 7.629522 5.347569 5.672918 4.499325 2.192085 8 N 2.556217 5.270190 7.411988 2.767269 4.377568 9 N 9.350106 12.702320 13.158467 9.022381 10.172392 10 C 7.206469 5.860757 6.200113 4.067718 2.082461 11 C 6.598676 4.038833 5.264151 3.809651 1.346250 12 C 4.088242 3.016997 5.831319 2.422687 1.445478 13 C 4.036573 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847801 15 C 3.716196 3.810427 5.599015 2.960091 5.057618 16 C 1.738016 4.231369 7.163481 2.935199 4.263672 17 C 1.715054 6.341178 9.529458 4.983077 5.920578 18 C 2.543572 6.356375 8.781548 4.079587 5.339297 19 C 8.190032 11.585158 12.257487 7.987349 9.171811 20 C 3.983391 7.641376 9.480795 4.757583 6.050830 21 C 4.700281 8.732045 10.837190 6.080024 7.044084 22 C 6.074745 9.958449 11.634603 6.967567 7.955078 23 C 6.765589 10.226710 11.217386 6.773258 8.003435 24 C 6.297203 9.318023 9.912789 5.616402 7.143521 25 C 4.981808 7.997854 8.974265 4.478136 6.119568 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648241 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162538 30 C 6.927193 2.343956 3.609552 4.798194 4.724125 31 C 5.606862 1.355061 4.068234 3.686641 3.691418 32 H 7.989824 6.935887 6.850164 4.793045 3.124563 33 H 6.787557 3.435590 5.061908 4.297453 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230073 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449403 7.251531 10.609175 6.046983 6.844217 37 H 4.424573 8.741817 11.366363 6.581577 7.293181 38 H 6.771749 10.820526 12.683026 7.988673 8.802934 39 H 7.122530 9.758339 9.752009 5.804458 7.472304 40 H 4.925498 7.378258 7.964823 3.630072 5.623268 41 H 6.562144 4.514155 2.590321 2.248488 3.778748 42 H 8.874429 4.505248 2.596165 5.991644 6.132075 43 H 7.368068 2.555185 4.509546 5.767774 5.454546 44 H 4.155991 2.315405 6.150323 3.361141 2.073026 45 H 3.492622 3.842520 6.773212 2.725883 2.042647 46 H 4.210571 4.652650 5.473501 2.625124 5.183273 47 H 3.465307 4.391187 6.574232 3.943024 5.961785 48 H 4.611167 3.470748 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432216 0.000000 9 N 9.180678 11.266002 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951092 0.000000 11 C 2.203915 1.321597 5.668708 11.343272 2.086470 12 C 2.432577 3.602784 3.376638 10.052647 3.471741 13 C 3.301279 4.418384 2.972955 10.017338 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742093 6.940694 3.172763 10.364943 6.788752 16 C 4.705868 6.430173 1.304637 8.894602 5.979293 17 C 6.019011 8.034517 2.306626 7.760896 7.335298 18 C 5.233566 7.363958 1.378587 6.863107 6.539271 19 C 8.245620 10.389559 6.487468 1.163013 9.101148 20 C 5.623008 7.863526 2.462835 5.393642 6.844607 21 C 6.532175 8.787258 3.732537 4.832382 7.708855 22 C 7.258684 9.510333 4.877772 3.510083 8.326664 23 C 7.189262 9.399149 5.090238 2.592327 8.164225 24 C 6.370171 8.537818 4.251958 3.511639 7.347950 25 C 5.536015 7.732292 2.870938 4.834363 6.648153 26 C 4.037249 4.386132 4.430074 11.353616 4.670798 27 C 4.414880 4.498184 5.186819 11.521173 4.799498 28 C 5.503852 5.081558 6.536377 12.835303 5.652958 29 C 6.196278 5.542023 7.211426 13.926230 6.328014 30 C 5.934070 5.447009 6.692510 13.798057 6.230418 31 C 4.923368 4.889164 5.367315 12.578114 5.451626 32 H 2.100731 2.150797 6.350324 9.650674 1.081825 33 H 3.232730 2.148603 6.165633 12.289090 3.146427 34 H 3.241760 5.025678 1.920199 8.168916 4.381443 35 H 5.086012 6.137247 3.322344 10.949204 6.145971 36 H 6.887758 8.923054 3.350449 7.716744 8.187719 37 H 6.896462 9.106710 4.073178 5.635865 8.097470 38 H 8.087392 10.319531 5.836200 3.491699 9.123136 39 H 6.634113 8.687585 4.891994 3.494971 7.491799 40 H 5.129382 7.219096 2.524413 5.648661 6.218991 41 H 4.202756 4.560324 4.929564 10.713063 4.599591 42 H 7.145098 6.270098 8.284602 14.927878 7.155432 43 H 6.730298 6.118319 7.453594 14.711010 6.999417 44 H 3.259958 3.959144 4.090245 10.984722 4.117629 45 H 2.517240 4.185974 2.765744 9.229132 3.746818 46 H 5.642989 6.971458 2.991176 9.638871 6.673582 47 H 6.639223 7.929342 3.469877 10.543120 7.748052 48 H 6.090164 6.953729 4.180073 11.327873 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544809 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212308 4.789183 4.818857 3.915598 4.673363 18 C 6.673986 4.387658 4.272269 3.671221 4.347380 19 C 10.380643 8.974890 8.933163 8.921608 9.263521 20 C 7.389525 5.369207 5.285662 4.934194 5.478729 21 C 8.377027 6.411808 6.530859 6.146937 6.769666 22 C 9.257461 7.492596 7.598027 7.345312 7.885373 23 C 9.261812 7.685192 7.633258 7.544547 7.934297 24 C 8.377617 6.841155 6.601970 6.599744 6.872358 25 C 7.400275 5.642009 5.346228 5.237602 5.562119 26 C 3.316568 2.517995 1.524988 2.537873 2.998597 27 C 3.738424 3.586334 2.534190 3.623005 3.665291 28 C 4.405991 4.728158 3.809514 4.770664 4.657433 29 C 4.714836 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399277 3.851600 4.424444 4.636971 31 C 3.686114 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221128 6.633466 7.639456 33 H 1.081077 2.860789 3.591899 4.875292 5.920104 34 H 4.387219 2.659586 1.923776 2.478442 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130619 5.747293 5.878158 4.951790 5.672473 37 H 8.617669 6.563649 6.822152 6.313202 7.047746 38 H 10.093547 8.353478 8.559681 8.276408 8.864260 39 H 8.628674 7.298807 6.943590 7.075685 7.214171 40 H 6.852816 5.155130 4.629939 4.613453 4.790145 41 H 4.023692 3.825699 2.725091 3.862944 3.818327 42 H 5.547756 6.136479 5.437900 6.176760 6.059785 43 H 5.028742 5.080241 4.700942 5.099463 5.349543 44 H 2.723949 1.091256 2.189299 2.815841 4.227070 45 H 3.301491 1.091359 2.177626 2.730558 4.176700 46 H 6.078975 4.224997 2.786265 2.169696 1.092385 47 H 6.849024 4.712089 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297914 6.766871 27 C 4.873190 7.238630 6.555016 10.530686 7.372202 28 C 6.128029 8.531623 7.907974 11.865738 8.752137 29 C 6.579246 8.992234 8.555867 12.917000 9.551129 30 C 5.874658 8.222253 7.968543 12.737738 9.099771 31 C 4.533178 6.860410 6.616168 11.497044 7.771500 32 H 6.762820 7.931666 7.047678 8.894240 7.142137 33 H 5.733411 7.629108 7.224373 11.296846 8.087424 34 H 2.433857 4.184538 3.169449 7.105947 3.781330 35 H 2.119229 4.263437 4.332768 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829289 2.742232 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034316 2.687010 4.593497 2.152080 41 H 4.889796 7.134984 6.275431 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934538 10.621397 43 H 6.520282 8.783565 8.671075 13.632539 9.877078 44 H 3.385062 5.144565 5.013268 9.890835 6.134801 45 H 2.553283 3.924044 3.538627 8.137540 4.485989 46 H 2.767200 4.798653 4.189574 8.574605 5.085542 47 H 2.690895 4.482730 4.394986 9.433026 5.580777 48 H 3.436289 5.707284 5.403942 10.242493 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039559 9.081596 9.037360 7.929038 6.717923 27 C 8.704111 9.612664 9.368724 8.147024 7.061725 28 C 10.087420 10.996184 10.727833 9.484153 8.423181 29 C 10.850227 11.858671 11.716588 10.527371 9.385016 30 C 10.333482 11.441869 11.462632 10.367934 9.136652 31 C 8.979487 10.111662 10.193812 9.151514 7.888630 32 H 7.913705 8.364048 8.099006 7.338883 6.830135 33 H 9.102861 10.067568 10.128233 9.226203 8.169200 34 H 5.111064 6.005541 5.852683 4.735870 3.543507 35 H 6.804320 8.074473 8.403944 7.546634 6.171403 36 H 2.932415 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255291 9.049229 8.674142 7.400717 6.416711 42 H 11.927477 12.924904 12.753909 11.544069 10.423581 43 H 11.064540 12.225131 12.328826 11.279847 10.015882 44 H 7.099227 8.258179 8.572057 7.795136 6.558497 45 H 5.426093 6.528197 6.829016 6.110361 4.919286 46 H 6.442525 7.429537 7.308340 6.150653 4.920406 47 H 6.778749 7.934590 8.089220 7.123597 5.811791 48 H 7.832752 8.935564 8.935740 7.822563 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641968 5.633949 6.461281 7.226134 7.233150 33 H 3.159582 3.675735 4.089460 4.089975 3.621216 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342173 9.147962 10.518378 11.167559 10.526377 38 H 10.059766 10.636397 12.022191 12.855325 12.392426 39 H 8.152418 8.185667 9.468500 10.604084 10.586476 40 H 5.899043 6.126384 7.465027 8.475719 8.319290 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987090 4.052828 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324067 3.654137 4.734219 5.439199 5.222370 47 H 4.008190 4.727355 5.639130 5.959723 5.405590 48 H 2.666691 3.192152 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490857 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012589 4.964663 0.000000 35 H 2.833296 7.123864 4.786842 3.481434 0.000000 36 H 7.858160 8.734139 8.552664 5.226872 5.206687 37 H 9.148969 8.367980 9.279020 5.639146 6.817555 38 H 11.046143 9.117404 10.907620 7.028885 8.943161 39 H 9.447336 7.395280 9.501456 5.023917 8.084840 40 H 7.130749 6.469621 7.582266 2.759460 5.630029 41 H 3.369485 5.291252 4.230550 3.170955 4.522796 42 H 3.390732 8.010126 4.857159 6.933383 6.064862 43 H 2.136296 8.022628 4.128647 6.557717 4.576865 44 H 2.807660 5.154801 2.684976 3.642344 2.563056 45 H 4.106988 4.595871 3.790687 2.555956 3.020457 46 H 4.248092 7.417252 6.255346 2.653778 3.062839 47 H 4.428316 8.595656 6.840217 3.884644 2.513981 48 H 3.064998 7.890090 5.743621 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313146 0.000000 38 H 4.713090 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809935 10.094664 7.337690 5.436650 42 H 11.095403 12.250689 13.926890 11.579336 9.494006 43 H 9.730044 11.174300 13.144502 11.550562 9.240096 44 H 6.035824 7.110387 9.065754 8.310224 6.115994 45 H 4.829709 5.526712 7.346535 6.682420 4.607632 46 H 5.809678 6.878675 8.454966 6.376969 4.040923 47 H 5.372873 6.965431 8.864083 7.541858 5.154621 48 H 6.703386 8.112803 9.925002 8.087718 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987247 4.531880 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494978 6.393853 6.057146 4.767435 4.407279 47 H 4.896817 6.873350 5.984931 4.911369 4.822662 48 H 3.556674 5.131636 4.543202 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497972789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000019 -0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2125 320. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 0.000000061 -0.000000082 2 9 0.000000217 0.000000681 0.000000392 3 9 0.000000087 0.000000801 0.000000192 4 8 0.000000005 0.000000137 0.000000009 5 7 0.000000305 -0.000000005 0.000000371 6 7 0.000000139 -0.000000256 0.000000546 7 7 0.000000328 -0.000000105 0.000000708 8 7 0.000000101 -0.000000250 0.000000009 9 7 -0.000000366 -0.000001505 -0.000000687 10 6 0.000000301 -0.000000221 0.000000563 11 6 0.000000369 0.000000169 0.000000695 12 6 0.000000160 0.000000132 0.000000353 13 6 0.000000097 0.000000191 0.000000173 14 6 0.000000021 0.000000372 -0.000000136 15 6 -0.000000121 0.000000492 -0.000000306 16 6 -0.000000262 0.000000239 -0.000000190 17 6 -0.000000001 -0.000000262 -0.000000284 18 6 -0.000000271 -0.000000288 -0.000000213 19 6 -0.000000443 -0.000001240 -0.000000717 20 6 -0.000000229 -0.000000548 -0.000000393 21 6 -0.000000202 -0.000000782 -0.000000455 22 6 -0.000000390 -0.000000980 -0.000000452 23 6 -0.000000287 -0.000001047 -0.000000578 24 6 -0.000000268 -0.000000801 -0.000000614 25 6 -0.000000311 -0.000000547 -0.000000406 26 6 0.000000099 0.000000508 0.000000228 27 6 0.000000153 0.000000538 0.000000089 28 6 0.000000164 0.000000786 0.000000188 29 6 0.000000194 0.000000952 0.000000383 30 6 0.000000272 0.000000935 0.000000359 31 6 0.000000142 0.000000761 0.000000332 32 1 0.000000289 -0.000000451 0.000000631 33 1 0.000000394 0.000000277 0.000000748 34 1 -0.000000079 -0.000000010 -0.000000133 35 1 0.000000029 0.000000463 0.000000071 36 1 -0.000000133 -0.000000334 -0.000000350 37 1 -0.000000178 -0.000000807 -0.000000317 38 1 -0.000000294 -0.000001210 -0.000000492 39 1 -0.000000329 -0.000000806 -0.000000612 40 1 -0.000000216 -0.000000392 -0.000000443 41 1 0.000000041 0.000000391 0.000000047 42 1 0.000000245 0.000001138 0.000000419 43 1 0.000000305 0.000001073 0.000000521 44 1 0.000000228 0.000000219 0.000000458 45 1 0.000000134 -0.000000106 0.000000302 46 1 -0.000000142 0.000000379 -0.000000355 47 1 -0.000000174 0.000000562 -0.000000364 48 1 -0.000000077 0.000000698 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000035 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 8.64D-12 DEPred=-3.41D-12 R=-2.54D+00 Trust test=-2.54D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.83865125D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 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0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.960184D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977471 6.695201 2 9 0 -2.003128 10.812773 2.790484 3 9 0 2.382333 9.359609 -0.049473 4 8 0 1.084527 8.430858 4.470820 5 7 0 1.112615 11.208238 5.094549 6 7 0 2.114120 10.936110 5.958487 7 7 0 2.699042 12.629216 4.575600 8 7 0 -0.487527 7.380564 6.491540 9 7 0 3.764022 4.202892 11.977351 10 6 0 3.038411 11.812935 5.606698 11 6 0 1.479365 12.215159 4.279691 12 6 0 -0.110887 10.438693 5.110345 13 6 0 -0.054232 9.196523 4.177881 14 6 0 -1.351267 8.341299 4.376555 15 6 0 -1.364431 7.115305 3.453927 16 6 0 -1.472843 7.893726 5.807511 17 6 0 -2.182967 7.278231 8.052160 18 6 0 -0.862868 7.032154 7.771474 19 6 0 2.980635 4.685571 11.266067 20 6 0 0.124825 6.437177 8.682568 21 6 0 -0.109523 6.367880 10.064135 22 6 0 0.820624 5.792434 10.914125 23 6 0 2.016763 5.277906 10.392550 24 6 0 2.266466 5.349275 9.015132 25 6 0 1.326692 5.924099 8.173678 26 6 0 0.066392 9.648061 2.726278 27 6 0 1.183168 9.291828 1.968384 28 6 0 1.294974 9.718856 0.653791 29 6 0 0.327562 10.500700 0.041342 30 6 0 -0.791200 10.863456 0.784794 31 6 0 -0.900688 10.436255 2.098348 32 1 0 3.989773 11.868483 6.118722 33 1 0 0.834752 12.611506 3.507609 34 1 0 0.911037 7.992848 5.326941 35 1 0 -2.211545 8.973730 4.140465 36 1 0 -2.733153 7.070305 8.958606 37 1 0 -1.019401 6.782772 10.485357 38 1 0 0.631873 5.746132 11.981243 39 1 0 3.191862 4.952041 8.611904 40 1 0 1.515562 5.972997 7.107184 41 1 0 1.958834 8.682243 2.414586 42 1 0 0.449146 10.815759 -0.988882 43 1 0 -1.580379 11.473006 0.358541 44 1 0 -0.939873 11.090011 4.828554 45 1 0 -0.258181 10.114532 6.141988 46 1 0 -0.481613 6.497547 3.633680 47 1 0 -2.257025 6.511273 3.636153 48 1 0 -1.367285 7.422574 2.405312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442847 3.895249 5.611646 2.846694 0.000000 6 N 5.923755 5.196459 6.217144 3.090227 1.350354 7 N 7.629523 5.347571 5.672912 4.499317 2.192085 8 N 2.556217 5.270192 7.411988 2.767270 4.377571 9 N 9.350107 12.702326 13.158468 9.022384 10.172404 10 C 7.206467 5.860759 6.200122 4.067718 2.082461 11 C 6.598678 4.038834 5.264140 3.809641 1.346250 12 C 4.088242 3.016996 5.831319 2.422687 1.445479 13 C 4.036572 2.887098 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716195 3.810427 5.599013 2.960092 5.057618 16 C 1.738015 4.231369 7.163480 2.935199 4.263672 17 C 1.715054 6.341180 9.529457 4.983078 5.920582 18 C 2.543572 6.356378 8.781548 4.079589 5.339302 19 C 8.190033 11.585163 12.257489 7.987352 9.171823 20 C 3.983391 7.641379 9.480796 4.757585 6.050838 21 C 4.700281 8.732057 10.837198 6.080034 7.044110 22 C 6.074744 9.958460 11.634610 6.967576 7.955104 23 C 6.765589 10.226715 11.217388 6.773261 8.003446 24 C 6.297204 9.318020 9.912783 5.616397 7.143515 25 C 4.981809 7.997850 8.974258 4.478129 6.119558 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648241 3.667494 28 C 7.594473 4.079165 1.343870 4.033972 4.687413 29 C 7.840894 3.617635 2.352110 4.947475 5.162540 30 C 6.927192 2.343956 3.609552 4.798194 4.724126 31 C 5.606861 1.355061 4.068234 3.686641 3.691418 32 H 7.989821 6.935889 6.850178 4.793047 3.124562 33 H 6.787562 3.435590 5.061884 4.297439 2.136527 34 H 4.110212 4.783090 5.739213 0.977188 3.230073 35 H 2.843674 2.290843 6.229622 3.356775 4.117444 36 H 2.449402 7.251532 10.609174 6.046983 6.844221 37 H 4.424573 8.741836 11.366377 6.581593 7.293221 38 H 6.771748 10.820542 12.683037 7.988686 8.802970 39 H 7.122531 9.758331 9.751996 5.804447 7.472286 40 H 4.925500 7.378246 7.964808 3.630054 5.623240 41 H 6.562143 4.514155 2.590321 2.248489 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132076 43 H 7.368067 2.555185 4.509546 5.767775 5.454547 44 H 4.155992 2.315405 6.150324 3.361141 2.073027 45 H 3.492622 3.842520 6.773213 2.725881 2.042647 46 H 4.210570 4.652651 5.473499 2.625126 5.183272 47 H 3.465305 4.391187 6.574230 3.943025 5.961785 48 H 4.611166 3.470749 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437861 6.432216 0.000000 9 N 9.180693 11.266013 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951105 0.000000 11 C 2.203915 1.321597 5.668708 11.343283 2.086470 12 C 2.432576 3.602784 3.376642 10.052657 3.471741 13 C 3.301283 4.418380 2.972957 10.017342 4.295529 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742098 6.940690 3.172762 10.364938 6.788753 16 C 4.705868 6.430171 1.304637 8.894602 5.979292 17 C 6.019011 8.034521 2.306626 7.760896 7.335299 18 C 5.233570 7.363962 1.378587 6.863107 6.539274 19 C 8.245634 10.389569 6.487468 1.163013 9.101160 20 C 5.623016 7.863532 2.462835 5.393643 6.844614 21 C 6.532202 8.787286 3.732540 4.832382 7.708882 22 C 7.258711 9.510361 4.877774 3.510083 8.326693 23 C 7.189274 9.399159 5.090238 2.592327 8.164237 24 C 6.370166 8.537805 4.251956 3.511639 7.347941 25 C 5.536006 7.732277 2.870935 4.834363 6.648139 26 C 4.037256 4.386129 4.430075 11.353620 4.670802 27 C 4.414891 4.498179 5.186819 11.521176 4.799504 28 C 5.503863 5.081554 6.536378 12.835305 5.652966 29 C 6.196288 5.542021 7.211427 13.926233 6.328021 30 C 5.934076 5.447009 6.692511 13.798061 6.230424 31 C 4.923373 4.889163 5.367317 12.578118 5.451630 32 H 2.100731 2.150797 6.350325 9.650688 1.081825 33 H 3.232730 2.148603 6.165632 12.289099 3.146427 34 H 3.241766 5.025673 1.920199 8.168920 4.381444 35 H 5.086012 6.137246 3.322345 10.949205 6.145971 36 H 6.887758 8.923059 3.350449 7.716746 8.187721 37 H 6.896501 9.106754 4.073183 5.635864 8.097512 38 H 8.087429 10.319573 5.836202 3.491699 9.123176 39 H 6.634095 8.687556 4.891991 3.494972 7.491774 40 H 5.129353 7.219058 2.524407 5.648661 6.218956 41 H 4.202769 4.560317 4.929564 10.713065 4.599597 42 H 7.145107 6.270097 8.284602 14.927881 7.155440 43 H 6.730303 6.118321 7.453595 14.711014 6.999422 44 H 3.259955 3.959147 4.090249 10.984733 4.117629 45 H 2.517235 4.185974 2.765748 9.229142 3.746815 46 H 5.642995 6.971452 2.991174 9.638864 6.673583 47 H 6.639226 7.929338 3.469874 10.543112 7.748052 48 H 6.090170 6.953725 4.180072 11.327869 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387396 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897251 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212313 4.789187 4.818859 3.915598 4.673360 18 C 6.673991 4.387664 4.272271 3.671221 4.347377 19 C 10.380654 8.974901 8.933168 8.921608 9.263516 20 C 7.389532 5.369215 5.285665 4.934194 5.478725 21 C 8.377055 6.411830 6.530871 6.146940 6.769660 22 C 9.257487 7.492617 7.598038 7.345314 7.885367 23 C 9.261822 7.685201 7.633263 7.544548 7.934293 24 C 8.377607 6.841152 6.601966 6.599742 6.872356 25 C 7.400262 5.642003 5.346223 5.237600 5.562118 26 C 3.316561 2.517995 1.524988 2.537873 2.998596 27 C 3.738414 3.586335 2.534190 3.623004 3.665290 28 C 4.405982 4.728159 3.809514 4.770663 4.657432 29 C 4.714830 5.088307 4.354032 5.125969 5.096025 30 C 4.381423 4.399277 3.851600 4.424444 4.636971 31 C 3.686110 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221131 6.633467 7.639459 33 H 1.081077 2.860789 3.591889 4.875287 5.920094 34 H 4.387213 2.659586 1.923776 2.478441 3.075063 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130626 5.747297 5.878159 4.951789 5.672469 37 H 8.617712 6.563681 6.822170 6.313208 7.047739 38 H 10.093585 8.353506 8.559696 8.276412 8.864253 39 H 8.628650 7.298796 6.943580 7.075681 7.214170 40 H 6.852782 5.155109 4.629923 4.613447 4.790148 41 H 4.023680 3.825700 2.725091 3.862943 3.818326 42 H 5.547750 6.136480 5.437899 6.176759 6.059783 43 H 5.028741 5.080241 4.700942 5.099463 5.349543 44 H 2.723953 1.091256 2.189300 2.815842 4.227071 45 H 3.301493 1.091359 2.177626 2.730558 4.176700 46 H 6.078968 4.224998 2.786266 2.169696 1.092385 47 H 6.849020 4.712088 3.515158 2.172001 1.093063 48 H 5.880951 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229693 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403014 22 C 5.979376 4.406812 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801318 24 C 5.544863 4.944254 3.764506 2.453008 2.425027 25 C 4.161198 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758515 10.297918 6.766874 27 C 4.873189 7.238630 6.555017 10.530688 7.372204 28 C 6.128028 8.531623 7.907974 11.865741 8.752138 29 C 6.579245 8.992234 8.555868 12.917003 9.551131 30 C 5.874658 8.222254 7.968545 12.737742 9.099774 31 C 4.533178 6.860411 6.616170 11.497048 7.771503 32 H 6.762818 7.931665 7.047680 8.894254 7.142143 33 H 5.733410 7.629115 7.224378 11.296855 8.087431 34 H 2.433856 4.184538 3.169450 7.105951 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829294 2.742227 2.729809 4.583454 2.163039 38 H 6.867093 5.070339 4.648683 2.674500 3.408210 39 H 6.186890 5.883303 4.634008 2.675856 3.408422 40 H 3.782713 4.034319 2.687010 4.593496 2.152080 41 H 4.889795 7.134984 6.275432 9.765560 6.905904 42 H 7.643511 10.058954 9.632284 13.934540 10.621399 43 H 6.520282 8.783566 8.671076 13.632544 9.877081 44 H 3.385063 5.144569 5.013274 9.890845 6.134809 45 H 2.553283 3.924049 3.538634 8.137551 4.485998 46 H 2.767199 4.798650 4.189570 8.574599 5.085536 47 H 2.690894 4.482725 4.394982 9.433019 5.580771 48 H 3.436289 5.707282 5.403939 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039570 9.081606 9.037363 7.929034 6.717917 27 C 8.704121 9.612673 9.368726 8.147019 7.061718 28 C 10.087429 10.996193 10.727835 9.484147 8.423175 29 C 10.850236 11.858680 11.716590 10.527366 9.385010 30 C 10.333492 11.441879 11.462635 10.367930 9.136646 31 C 8.979499 10.111673 10.193816 9.151511 7.888625 32 H 7.913732 8.364077 8.099017 7.338873 6.830120 33 H 9.102888 10.067594 10.128241 9.226192 8.169187 34 H 5.111074 6.005550 5.852687 4.735866 3.543501 35 H 6.804325 8.074477 8.403945 7.546632 6.171400 36 H 2.932411 4.252804 5.275472 5.287848 4.290948 37 H 1.085100 2.133144 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255300 9.049237 8.674144 7.400711 6.416704 42 H 11.927486 12.924913 12.753911 11.544063 10.423575 43 H 11.064551 12.225141 12.328830 11.279844 10.015877 44 H 7.099248 8.258200 8.572067 7.795134 6.558492 45 H 5.426117 6.528219 6.829027 6.110358 4.919279 46 H 6.442517 7.429528 7.308333 6.150650 4.920405 47 H 6.778737 7.934578 8.089213 7.123596 5.811792 48 H 7.832747 8.935559 8.935735 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641974 5.633958 6.461293 7.226145 7.233157 33 H 3.159567 3.675714 4.089438 4.089957 3.621204 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302341 8.314802 9.602633 10.032605 9.217937 37 H 8.342190 9.147978 10.518394 11.167576 10.526394 38 H 10.059781 10.636410 12.022204 12.855339 12.392441 39 H 8.152408 8.185655 9.468488 10.604073 10.586465 40 H 5.899028 6.126369 7.465012 8.475704 8.319276 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987091 4.052829 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654136 4.734219 5.439199 5.222371 47 H 4.008189 4.727353 5.639129 5.959722 5.405589 48 H 2.666691 3.192151 3.927895 4.235058 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490862 0.000000 33 H 3.119213 4.162229 0.000000 34 H 4.435809 5.012592 4.964654 0.000000 35 H 2.833296 7.123864 4.786841 3.481433 0.000000 36 H 7.858160 8.734139 8.552673 5.226872 5.206686 37 H 9.148987 8.368022 9.279063 5.639161 6.817563 38 H 11.046158 9.117446 10.907658 7.028897 8.943166 39 H 9.447327 7.395254 9.501431 5.023908 8.084836 40 H 7.130735 6.469585 7.582233 2.759441 5.630023 41 H 3.369485 5.291263 4.230528 3.170955 4.522796 42 H 3.390732 8.010137 4.857142 6.933382 6.064861 43 H 2.136296 8.022635 4.128640 6.557717 4.576865 44 H 2.807660 5.154800 2.684984 3.642345 2.563057 45 H 4.106988 4.595867 3.790691 2.555957 3.020456 46 H 4.248093 7.417255 6.255334 2.653777 3.062839 47 H 4.428316 8.595658 6.840209 3.884642 2.513980 48 H 3.064998 7.890094 5.743609 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313134 0.000000 38 H 4.713085 2.457439 0.000000 39 H 6.301829 4.959450 4.305412 0.000000 40 H 4.762712 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809950 10.094676 7.337677 5.436633 42 H 11.095402 12.250705 13.926903 11.579325 9.493992 43 H 9.730045 11.174318 13.144517 11.550553 9.240083 44 H 6.035828 7.110419 9.065781 8.310214 6.115975 45 H 4.829714 5.526747 7.346564 6.682409 4.607611 46 H 5.809674 6.878666 8.454956 6.376968 4.040927 47 H 5.372868 6.965416 8.864068 7.541861 5.154630 48 H 6.703383 8.112798 9.924996 8.087715 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987248 4.531881 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494977 6.393852 6.057146 4.767437 4.407279 47 H 4.896815 6.873348 5.984930 4.911370 4.822661 48 H 3.556672 5.131635 4.543202 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496326281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000024 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3642 725. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 0.000000073 -0.000000134 2 9 0.000000214 0.000000695 0.000000390 3 9 0.000000146 0.000000805 0.000000130 4 8 -0.000000014 0.000000077 -0.000000048 5 7 0.000000115 -0.000000027 0.000000621 6 7 0.000000342 -0.000000233 0.000000335 7 7 0.000000435 -0.000000003 0.000000820 8 7 -0.000000371 0.000000067 -0.000000498 9 7 -0.000000540 -0.000001401 -0.000000845 10 6 0.000000255 -0.000000311 0.000000643 11 6 0.000000331 0.000000058 0.000000627 12 6 0.000000190 0.000000052 0.000000340 13 6 0.000000039 0.000000377 0.000000060 14 6 -0.000000036 0.000000317 0.000000040 15 6 -0.000000098 0.000000513 -0.000000218 16 6 0.000000251 -0.000000080 -0.000000047 17 6 -0.000000299 -0.000000203 -0.000000201 18 6 -0.000000042 -0.000000314 -0.000000373 19 6 -0.000000242 -0.000001356 -0.000000545 20 6 -0.000000188 -0.000000568 -0.000000316 21 6 -0.000000246 -0.000000788 -0.000000327 22 6 -0.000000157 -0.000001062 -0.000000519 23 6 -0.000000420 -0.000000978 -0.000000559 24 6 -0.000000350 -0.000000805 -0.000000509 25 6 -0.000000167 -0.000000609 -0.000000522 26 6 0.000000144 0.000000519 0.000000165 27 6 0.000000024 0.000000558 0.000000204 28 6 0.000000113 0.000000750 0.000000264 29 6 0.000000231 0.000000992 0.000000322 30 6 0.000000218 0.000000929 0.000000456 31 6 0.000000277 0.000000641 0.000000325 32 1 0.000000286 -0.000000430 0.000000612 33 1 0.000000344 0.000000335 0.000000696 34 1 -0.000000006 -0.000000053 -0.000000035 35 1 0.000000069 0.000000457 0.000000058 36 1 -0.000000173 -0.000000377 -0.000000185 37 1 -0.000000210 -0.000000741 -0.000000320 38 1 -0.000000288 -0.000001176 -0.000000492 39 1 -0.000000342 -0.000000827 -0.000000613 40 1 -0.000000263 -0.000000400 -0.000000451 41 1 0.000000030 0.000000410 0.000000035 42 1 0.000000258 0.000001142 0.000000397 43 1 0.000000287 0.000001090 0.000000506 44 1 0.000000241 0.000000235 0.000000429 45 1 0.000000137 -0.000000015 0.000000259 46 1 -0.000000199 0.000000425 -0.000000381 47 1 -0.000000157 0.000000550 -0.000000392 48 1 -0.000000074 0.000000694 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001401 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000041 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -1.27D-11 DEPred=-5.96D-12 R= 2.14D+00 Trust test= 2.14D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.95621974D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 -0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 -0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11163 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00001 0.00001 -1.56632 D15 2.57043 0.00000 0.00000 0.00001 0.00001 2.57044 D16 0.53112 0.00000 0.00000 0.00001 0.00001 0.53114 D17 1.54005 0.00000 0.00000 0.00001 0.00001 1.54006 D18 -0.60638 0.00000 0.00000 0.00001 0.00001 -0.60637 D19 -2.64568 0.00000 0.00000 0.00001 0.00001 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 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-0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.481754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977461 6.695196 2 9 0 -2.003128 10.812772 2.790485 3 9 0 2.382338 9.359617 -0.049470 4 8 0 1.084525 8.430852 4.470817 5 7 0 1.112613 11.208233 5.094554 6 7 0 2.114124 10.936095 5.958483 7 7 0 2.699036 12.629220 4.575613 8 7 0 -0.487529 7.380559 6.491536 9 7 0 3.764026 4.202907 11.977354 10 6 0 3.038411 11.812927 5.606699 11 6 0 1.479357 12.215164 4.279705 12 6 0 -0.110889 10.438686 5.110347 13 6 0 -0.054232 9.196519 4.177880 14 6 0 -1.351269 8.341294 4.376552 15 6 0 -1.364432 7.115304 3.453920 16 6 0 -1.472845 7.893719 5.807506 17 6 0 -2.182969 7.278224 8.052156 18 6 0 -0.862870 7.032149 7.771470 19 6 0 2.980638 4.685582 11.266068 20 6 0 0.124825 6.437177 8.682565 21 6 0 -0.109513 6.367903 10.064136 22 6 0 0.820635 5.792461 10.914127 23 6 0 2.016765 5.277913 10.392550 24 6 0 2.266458 5.349259 9.015129 25 6 0 1.326683 5.924080 8.173673 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183170 9.291830 1.968385 28 6 0 1.294978 9.718861 0.653794 29 6 0 0.327566 10.500707 0.041345 30 6 0 -0.791197 10.863461 0.784797 31 6 0 -0.900687 10.436256 2.098349 32 1 0 3.989776 11.868470 6.118719 33 1 0 0.834740 12.611519 3.507632 34 1 0 0.911036 7.992842 5.326939 35 1 0 -2.211547 8.973727 4.140462 36 1 0 -2.733154 7.070297 8.958602 37 1 0 -1.019384 6.782813 10.485358 38 1 0 0.631893 5.746179 11.981247 39 1 0 3.191847 4.952010 8.611900 40 1 0 1.515545 5.972960 7.107177 41 1 0 1.958835 8.682244 2.414587 42 1 0 0.449151 10.815769 -0.988878 43 1 0 -1.580376 11.473012 0.358544 44 1 0 -0.939874 11.090005 4.828556 45 1 0 -0.258184 10.114524 6.141990 46 1 0 -0.481614 6.497545 3.633672 47 1 0 -2.257026 6.511270 3.636144 48 1 0 -1.367286 7.422575 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442848 3.895249 5.611644 2.846697 0.000000 6 N 5.923759 5.196459 6.217131 3.090221 1.350354 7 N 7.629523 5.347570 5.672917 4.499324 2.192085 8 N 2.556217 5.270190 7.411988 2.767269 4.377568 9 N 9.350106 12.702321 13.158465 9.022380 10.172390 10 C 7.206470 5.860758 6.200113 4.067718 2.082461 11 C 6.598678 4.038835 5.264150 3.809650 1.346250 12 C 4.088243 3.016997 5.831319 2.422687 1.445478 13 C 4.036573 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008111 5.879325 2.439262 3.847801 15 C 3.716195 3.810426 5.599015 2.960091 5.057618 16 C 1.738016 4.231369 7.163481 2.935199 4.263672 17 C 1.715054 6.341179 9.529458 4.983078 5.920578 18 C 2.543572 6.356376 8.781547 4.079587 5.339297 19 C 8.190032 11.585158 12.257486 7.987348 9.171809 20 C 3.983391 7.641376 9.480794 4.757583 6.050829 21 C 4.700281 8.732046 10.837190 6.080025 7.044085 22 C 6.074745 9.958450 11.634602 6.967567 7.955078 23 C 6.765589 10.226710 11.217385 6.773258 8.003434 24 C 6.297203 9.318022 9.912787 5.616400 7.143518 25 C 4.981808 7.997854 8.974263 4.478135 6.119565 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594475 4.079165 1.343870 4.033971 4.687412 29 C 7.840896 3.617635 2.352110 4.947475 5.162539 30 C 6.927194 2.343956 3.609552 4.798194 4.724126 31 C 5.606863 1.355061 4.068234 3.686641 3.691418 32 H 7.989824 6.935888 6.850164 4.793045 3.124563 33 H 6.787559 3.435591 5.061906 4.297453 2.136527 34 H 4.110213 4.783090 5.739213 0.977188 3.230073 35 H 2.843674 2.290843 6.229624 3.356775 4.117444 36 H 2.449403 7.251533 10.609175 6.046983 6.844217 37 H 4.424573 8.741819 11.366363 6.581578 7.293183 38 H 6.771749 10.820527 12.683025 7.988674 8.802935 39 H 7.122530 9.758338 9.752007 5.804456 7.472300 40 H 4.925498 7.378257 7.964821 3.630070 5.623263 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874430 4.505248 2.596165 5.991644 6.132075 43 H 7.368069 2.555185 4.509546 5.767774 5.454547 44 H 4.155993 2.315405 6.150322 3.361141 2.073026 45 H 3.492623 3.842521 6.773212 2.725883 2.042647 46 H 4.210570 4.652650 5.473500 2.625124 5.183272 47 H 3.465306 4.391187 6.574232 3.943024 5.961785 48 H 4.611166 3.470748 4.882390 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432215 0.000000 9 N 9.180676 11.265999 7.633308 0.000000 10 C 1.321700 1.358178 5.732457 9.951088 0.000000 11 C 2.203915 1.321597 5.668707 11.343270 2.086470 12 C 2.432577 3.602784 3.376638 10.052646 3.471741 13 C 3.301279 4.418383 2.972954 10.017338 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742093 6.940694 3.172764 10.364944 6.788752 16 C 4.705868 6.430173 1.304637 8.894602 5.979293 17 C 6.019011 8.034518 2.306626 7.760896 7.335298 18 C 5.233565 7.363957 1.378587 6.863107 6.539270 19 C 8.245618 10.389556 6.487468 1.163013 9.101145 20 C 5.623006 7.863524 2.462835 5.393642 6.844605 21 C 6.532176 8.787258 3.732538 4.832383 7.708855 22 C 7.258684 9.510332 4.877772 3.510083 8.326663 23 C 7.189259 9.399147 5.090238 2.592328 8.164222 24 C 6.370167 8.537813 4.251958 3.511639 7.347946 25 C 5.536011 7.732288 2.870938 4.834363 6.648149 26 C 4.037249 4.386132 4.430074 11.353616 4.670799 27 C 4.414880 4.498184 5.186818 11.521172 4.799498 28 C 5.503852 5.081558 6.536377 12.835302 5.652959 29 C 6.196279 5.542023 7.211426 13.926229 6.328014 30 C 5.934071 5.447010 6.692510 13.798057 6.230419 31 C 4.923369 4.889164 5.367315 12.578113 5.451627 32 H 2.100731 2.150797 6.350322 9.650670 1.081825 33 H 3.232730 2.148603 6.165632 12.289088 3.146427 34 H 3.241759 5.025677 1.920198 8.168916 4.381442 35 H 5.086011 6.137247 3.322344 10.949204 6.145971 36 H 6.887758 8.923054 3.350449 7.716744 8.187719 37 H 6.896464 9.106712 4.073178 5.635865 8.097472 38 H 8.087393 10.319532 5.836200 3.491699 9.123136 39 H 6.634107 8.687579 4.891994 3.494971 7.491792 40 H 5.129377 7.219090 2.524412 5.648661 6.218984 41 H 4.202756 4.560323 4.929563 10.713062 4.599591 42 H 7.145099 6.270099 8.284602 14.927877 7.155433 43 H 6.730299 6.118320 7.453594 14.711009 6.999419 44 H 3.259958 3.959144 4.090245 10.984722 4.117629 45 H 2.517240 4.185974 2.765744 9.229131 3.746818 46 H 5.642989 6.971457 2.991177 9.638872 6.673582 47 H 6.639223 7.929341 3.469877 10.543121 7.748051 48 H 6.090165 6.953729 4.180074 11.327874 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544809 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212308 4.789184 4.818858 3.915598 4.673362 18 C 6.673986 4.387658 4.272269 3.671221 4.347380 19 C 10.380641 8.974890 8.933163 8.921608 9.263522 20 C 7.389524 5.369207 5.285662 4.934194 5.478729 21 C 8.377028 6.411809 6.530860 6.146937 6.769666 22 C 9.257461 7.492597 7.598028 7.345312 7.885374 23 C 9.261810 7.685191 7.633258 7.544547 7.934298 24 C 8.377614 6.841153 6.601969 6.599744 6.872359 25 C 7.400272 5.642007 5.346227 5.237602 5.562120 26 C 3.316568 2.517995 1.524988 2.537874 2.998597 27 C 3.738423 3.586334 2.534189 3.623005 3.665291 28 C 4.405991 4.728158 3.809514 4.770664 4.657433 29 C 4.714836 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399277 3.851600 4.424444 4.636971 31 C 3.686114 3.113827 2.564739 3.127634 3.616816 32 H 3.131193 4.458312 5.221128 6.633466 7.639456 33 H 1.081077 2.860789 3.591898 4.875292 5.920104 34 H 4.387218 2.659586 1.923777 2.478442 3.075066 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130620 5.747294 5.878158 4.951790 5.672472 37 H 8.617672 6.563651 6.822153 6.313202 7.047746 38 H 10.093548 8.353479 8.559682 8.276409 8.864261 39 H 8.628669 7.298805 6.943588 7.075685 7.214172 40 H 6.852811 5.155127 4.629937 4.613453 4.790147 41 H 4.023691 3.825698 2.725091 3.862944 3.818327 42 H 5.547756 6.136479 5.437900 6.176761 6.059784 43 H 5.028743 5.080241 4.700942 5.099463 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730558 4.176700 46 H 6.078974 4.224997 2.786265 2.169696 1.092385 47 H 6.849024 4.712089 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161200 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758513 10.297914 6.766871 27 C 4.873190 7.238630 6.555016 10.530685 7.372202 28 C 6.128029 8.531623 7.907973 11.865737 8.752136 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222254 7.968543 12.737738 9.099771 31 C 4.533178 6.860411 6.616168 11.497044 7.771500 32 H 6.762820 7.931665 7.047677 8.894236 7.142135 33 H 5.733412 7.629109 7.224373 11.296845 8.087424 34 H 2.433857 4.184538 3.169449 7.105947 3.781329 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034316 2.687010 4.593497 2.152080 41 H 4.889795 7.134984 6.275430 9.765557 6.905901 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520282 8.783565 8.671075 13.632539 9.877078 44 H 3.385063 5.144566 5.013269 9.890835 6.134801 45 H 2.553283 3.924045 3.538627 8.137540 4.485989 46 H 2.767200 4.798653 4.189574 8.574606 5.085542 47 H 2.690895 4.482729 4.394987 9.433027 5.580777 48 H 3.436289 5.707284 5.403942 10.242494 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081596 9.037359 7.929037 6.717922 27 C 8.704111 9.612664 9.368723 8.147023 7.061723 28 C 10.087420 10.996184 10.727832 9.484152 8.423180 29 C 10.850227 11.858671 11.716587 10.527370 9.385015 30 C 10.333482 11.441869 11.462631 10.367933 9.136651 31 C 8.979488 10.111663 10.193812 9.151513 7.888629 32 H 7.913704 8.364047 8.099003 7.338878 6.830130 33 H 9.102862 10.067568 10.128231 9.226200 8.169198 34 H 5.111065 6.005541 5.852683 4.735868 3.543506 35 H 6.804320 8.074473 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287844 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255291 9.049228 8.674141 7.400715 6.416709 42 H 11.927478 12.924904 12.753908 11.544067 10.423580 43 H 11.064541 12.225131 12.328826 11.279847 10.015881 44 H 7.099228 8.258180 8.572057 7.795135 6.558496 45 H 5.426094 6.528198 6.829016 6.110360 4.919284 46 H 6.442525 7.429538 7.308341 6.150654 4.920408 47 H 6.778749 7.934590 8.089220 7.123599 5.811792 48 H 7.832752 8.935564 8.935740 7.822564 6.540414 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641968 5.633949 6.461282 7.226135 7.233151 33 H 3.159581 3.675734 4.089459 4.089975 3.621216 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342174 9.147963 10.518379 11.167560 10.526378 38 H 10.059767 10.636397 12.022191 12.855326 12.392427 39 H 8.152417 8.185665 9.468497 10.604082 10.586474 40 H 5.899041 6.126382 7.465024 8.475717 8.319288 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987090 4.052828 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324067 3.654136 4.734219 5.439199 5.222370 47 H 4.008190 4.727355 5.639130 5.959723 5.405590 48 H 2.666691 3.192153 3.927897 4.235059 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012588 4.964663 0.000000 35 H 2.833297 7.123864 4.786843 3.481434 0.000000 36 H 7.858161 8.734139 8.552665 5.226872 5.206688 37 H 9.148970 8.367982 9.279022 5.639147 6.817555 38 H 11.046144 9.117404 10.907621 7.028886 8.943161 39 H 9.447335 7.395273 9.501452 5.023916 8.084839 40 H 7.130747 6.469614 7.582262 2.759458 5.630028 41 H 3.369485 5.291252 4.230548 3.170954 4.522797 42 H 3.390732 8.010127 4.857159 6.933382 6.064862 43 H 2.136295 8.022630 4.128648 6.557717 4.576866 44 H 2.807660 5.154801 2.684976 3.642344 2.563057 45 H 4.106988 4.595871 3.790687 2.555957 3.020456 46 H 4.248092 7.417251 6.255346 2.653779 3.062839 47 H 4.428316 8.595656 6.840217 3.884644 2.513981 48 H 3.064997 7.890091 5.743621 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313145 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762706 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809936 10.094664 7.337687 5.436647 42 H 11.095404 12.250690 13.926890 11.579334 9.494004 43 H 9.730045 11.174302 13.144503 11.550561 9.240094 44 H 6.035826 7.110389 9.065755 8.310222 6.115992 45 H 4.829710 5.526714 7.346537 6.682419 4.607630 46 H 5.809678 6.878675 8.454967 6.376970 4.040925 47 H 5.372873 6.965430 8.864082 7.541860 5.154624 48 H 6.703386 8.112803 9.925002 8.087719 5.702604 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987247 4.531880 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494978 6.393852 6.057145 4.767435 4.407280 47 H 4.896817 6.873350 5.984931 4.911370 4.822662 48 H 3.556675 5.131636 4.543201 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498046419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000024 0.000000 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 0.000000100 -0.000000190 2 9 0.000000230 0.000000675 0.000000396 3 9 0.000000112 0.000000791 0.000000171 4 8 -0.000000029 0.000000120 0.000000087 5 7 0.000000424 -0.000000015 0.000000421 6 7 0.000000055 -0.000000208 0.000000462 7 7 0.000000385 -0.000000035 0.000000666 8 7 -0.000000072 -0.000000151 -0.000000136 9 7 -0.000000352 -0.000001517 -0.000000674 10 6 0.000000298 -0.000000297 0.000000632 11 6 0.000000245 0.000000118 0.000000705 12 6 0.000000142 0.000000151 0.000000364 13 6 0.000000069 0.000000155 0.000000123 14 6 -0.000000035 0.000000371 -0.000000027 15 6 -0.000000108 0.000000510 -0.000000295 16 6 -0.000000121 0.000000191 -0.000000135 17 6 -0.000000092 -0.000000264 -0.000000204 18 6 -0.000000114 -0.000000302 -0.000000283 19 6 -0.000000619 -0.000001126 -0.000000874 20 6 -0.000000208 -0.000000571 -0.000000391 21 6 -0.000000209 -0.000000789 -0.000000343 22 6 -0.000000244 -0.000001047 -0.000000496 23 6 -0.000000217 -0.000001087 -0.000000550 24 6 -0.000000288 -0.000000816 -0.000000435 25 6 -0.000000245 -0.000000575 -0.000000434 26 6 0.000000098 0.000000525 0.000000198 27 6 0.000000084 0.000000562 0.000000141 28 6 0.000000181 0.000000772 0.000000220 29 6 0.000000190 0.000000964 0.000000348 30 6 0.000000224 0.000000948 0.000000401 31 6 0.000000221 0.000000705 0.000000372 32 1 0.000000309 -0.000000444 0.000000629 33 1 0.000000410 0.000000284 0.000000757 34 1 -0.000000049 0.000000017 -0.000000186 35 1 0.000000053 0.000000442 0.000000064 36 1 -0.000000164 -0.000000349 -0.000000305 37 1 -0.000000198 -0.000000793 -0.000000327 38 1 -0.000000314 -0.000001191 -0.000000517 39 1 -0.000000362 -0.000000794 -0.000000629 40 1 -0.000000233 -0.000000389 -0.000000449 41 1 0.000000042 0.000000395 0.000000028 42 1 0.000000248 0.000001142 0.000000406 43 1 0.000000306 0.000001077 0.000000510 44 1 0.000000244 0.000000210 0.000000472 45 1 0.000000142 -0.000000093 0.000000258 46 1 -0.000000163 0.000000381 -0.000000369 47 1 -0.000000161 0.000000562 -0.000000375 48 1 -0.000000078 0.000000685 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001517 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000031 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 1.14D-11 DEPred=-5.48D-12 R=-2.07D+00 Trust test=-2.07D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.35900751D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 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0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.001447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977469 6.695200 2 9 0 -2.003128 10.812773 2.790484 3 9 0 2.382333 9.359610 -0.049472 4 8 0 1.084526 8.430857 4.470819 5 7 0 1.112615 11.208237 5.094549 6 7 0 2.114121 10.936106 5.958487 7 7 0 2.699043 12.629215 4.575602 8 7 0 -0.487528 7.380564 6.491539 9 7 0 3.764023 4.202897 11.977352 10 6 0 3.038411 11.812932 5.606698 11 6 0 1.479365 12.215159 4.279693 12 6 0 -0.110887 10.438692 5.110345 13 6 0 -0.054232 9.196522 4.177881 14 6 0 -1.351268 8.341298 4.376555 15 6 0 -1.364432 7.115305 3.453926 16 6 0 -1.472843 7.893725 5.807510 17 6 0 -2.182968 7.278229 8.052159 18 6 0 -0.862869 7.032152 7.771473 19 6 0 2.980636 4.685574 11.266067 20 6 0 0.124825 6.437177 8.682568 21 6 0 -0.109522 6.367883 10.064135 22 6 0 0.820625 5.792438 10.914126 23 6 0 2.016764 5.277908 10.392551 24 6 0 2.266466 5.349274 9.015132 25 6 0 1.326691 5.924097 8.173677 26 6 0 0.066392 9.648061 2.726278 27 6 0 1.183168 9.291828 1.968384 28 6 0 1.294975 9.718857 0.653792 29 6 0 0.327562 10.500701 0.041343 30 6 0 -0.791199 10.863457 0.784795 31 6 0 -0.900688 10.436256 2.098348 32 1 0 3.989774 11.868478 6.118722 33 1 0 0.834751 12.611508 3.507613 34 1 0 0.911036 7.992847 5.326941 35 1 0 -2.211546 8.973730 4.140464 36 1 0 -2.733154 7.070302 8.958605 37 1 0 -1.019400 6.782777 10.485357 38 1 0 0.631876 5.746139 11.981243 39 1 0 3.191861 4.952039 8.611904 40 1 0 1.515561 5.972993 7.107183 41 1 0 1.958833 8.682243 2.414586 42 1 0 0.449146 10.815761 -0.988881 43 1 0 -1.580378 11.473008 0.358542 44 1 0 -0.939873 11.090010 4.828554 45 1 0 -0.258181 10.114530 6.141988 46 1 0 -0.481614 6.497547 3.633678 47 1 0 -2.257026 6.511273 3.636151 48 1 0 -1.367286 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246252 4.793737 0.000000 5 N 5.442848 3.895249 5.611646 2.846694 0.000000 6 N 5.923756 5.196459 6.217142 3.090226 1.350354 7 N 7.629524 5.347571 5.672913 4.499318 2.192085 8 N 2.556217 5.270191 7.411988 2.767270 4.377570 9 N 9.350106 12.702324 13.158468 9.022383 10.172400 10 C 7.206468 5.860759 6.200121 4.067717 2.082461 11 C 6.598679 4.038835 5.264142 3.809642 1.346250 12 C 4.088243 3.016996 5.831319 2.422687 1.445479 13 C 4.036573 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716194 3.810427 5.599014 2.960092 5.057618 16 C 1.738015 4.231369 7.163480 2.935199 4.263672 17 C 1.715054 6.341180 9.529457 4.983078 5.920582 18 C 2.543572 6.356377 8.781548 4.079588 5.339301 19 C 8.190032 11.585162 12.257488 7.987351 9.171819 20 C 3.983391 7.641379 9.480795 4.757585 6.050836 21 C 4.700281 8.732055 10.837197 6.080033 7.044106 22 C 6.074744 9.958458 11.634609 6.967575 7.955099 23 C 6.765589 10.226714 11.217387 6.773261 8.003443 24 C 6.297204 9.318020 9.912783 5.616397 7.143513 25 C 4.981809 7.997850 8.974258 4.478130 6.119557 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648241 3.667494 28 C 7.594474 4.079165 1.343870 4.033972 4.687413 29 C 7.840895 3.617635 2.352110 4.947475 5.162540 30 C 6.927193 2.343956 3.609552 4.798194 4.724126 31 C 5.606862 1.355061 4.068234 3.686641 3.691418 32 H 7.989822 6.935889 6.850176 4.793046 3.124562 33 H 6.787562 3.435590 5.061888 4.297441 2.136527 34 H 4.110212 4.783089 5.739213 0.977188 3.230073 35 H 2.843673 2.290843 6.229623 3.356775 4.117444 36 H 2.449403 7.251533 10.609175 6.046984 6.844221 37 H 4.424573 8.741833 11.366375 6.581591 7.293215 38 H 6.771748 10.820539 12.683036 7.988684 8.802964 39 H 7.122531 9.758332 9.751998 5.804448 7.472286 40 H 4.925500 7.378247 7.964810 3.630056 5.623241 41 H 6.562143 4.514155 2.590321 2.248489 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132076 43 H 7.368068 2.555185 4.509546 5.767774 5.454547 44 H 4.155993 2.315405 6.150324 3.361140 2.073026 45 H 3.492623 3.842520 6.773212 2.725881 2.042647 46 H 4.210569 4.652651 5.473499 2.625126 5.183272 47 H 3.465304 4.391187 6.574230 3.943025 5.961785 48 H 4.611165 3.470749 4.882388 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432215 0.000000 9 N 9.180688 11.266008 7.633308 0.000000 10 C 1.321701 1.358178 5.732458 9.951100 0.000000 11 C 2.203915 1.321597 5.668707 11.343279 2.086470 12 C 2.432576 3.602784 3.376641 10.052654 3.471741 13 C 3.301282 4.418381 2.972956 10.017341 4.295528 14 C 4.609171 5.901768 2.478350 10.053093 5.730164 15 C 5.742097 6.940691 3.172762 10.364940 6.788752 16 C 4.705867 6.430171 1.304637 8.894602 5.979292 17 C 6.019011 8.034521 2.306626 7.760896 7.335299 18 C 5.233568 7.363961 1.378587 6.863107 6.539273 19 C 8.245629 10.389565 6.487468 1.163013 9.101155 20 C 5.623013 7.863530 2.462836 5.393642 6.844611 21 C 6.532197 8.787282 3.732540 4.832382 7.708877 22 C 7.258706 9.510355 4.877774 3.510083 8.326687 23 C 7.189270 9.399155 5.090238 2.592327 8.164232 24 C 6.370163 8.537804 4.251957 3.511639 7.347938 25 C 5.536004 7.732276 2.870936 4.834363 6.648138 26 C 4.037255 4.386129 4.430075 11.353619 4.670802 27 C 4.414889 4.498180 5.186819 11.521175 4.799503 28 C 5.503861 5.081554 6.536377 12.835305 5.652965 29 C 6.196286 5.542022 7.211426 13.926232 6.328020 30 C 5.934075 5.447009 6.692510 13.798060 6.230423 31 C 4.923372 4.889164 5.367316 12.578117 5.451629 32 H 2.100731 2.150797 6.350323 9.650682 1.081825 33 H 3.232730 2.148603 6.165632 12.289096 3.146427 34 H 3.241764 5.025673 1.920199 8.168919 4.381442 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887758 8.923059 3.350449 7.716745 8.187721 37 H 6.896495 9.106748 4.073182 5.635864 8.097506 38 H 8.087423 10.319566 5.836202 3.491699 9.123169 39 H 6.634094 8.687556 4.891991 3.494971 7.491773 40 H 5.129354 7.219061 2.524408 5.648661 6.218957 41 H 4.202767 4.560318 4.929564 10.713064 4.599596 42 H 7.145106 6.270097 8.284602 14.927880 7.155439 43 H 6.730302 6.118321 7.453595 14.711013 6.999422 44 H 3.259956 3.959147 4.090248 10.984730 4.117629 45 H 2.517236 4.185974 2.765747 9.229140 3.746816 46 H 5.642994 6.971453 2.991175 9.638867 6.673583 47 H 6.639226 7.929338 3.469875 10.543115 7.748052 48 H 6.090169 6.953726 4.180072 11.327870 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387397 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897252 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212313 4.789187 4.818859 3.915598 4.673360 18 C 6.673990 4.387663 4.272270 3.671221 4.347378 19 C 10.380650 8.974898 8.933166 8.921608 9.263518 20 C 7.389530 5.369214 5.285665 4.934194 5.478726 21 C 8.377050 6.411827 6.530869 6.146940 6.769661 22 C 9.257482 7.492614 7.598037 7.345314 7.885368 23 C 9.261818 7.685199 7.633262 7.544548 7.934295 24 C 8.377607 6.841151 6.601966 6.599743 6.872358 25 C 7.400262 5.642003 5.346223 5.237600 5.562119 26 C 3.316562 2.517995 1.524988 2.537873 2.998596 27 C 3.738416 3.586335 2.534190 3.623004 3.665290 28 C 4.405984 4.728158 3.809514 4.770664 4.657432 29 C 4.714831 5.088307 4.354032 5.125969 5.096025 30 C 4.381424 4.399277 3.851600 4.424444 4.636971 31 C 3.686111 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221130 6.633466 7.639458 33 H 1.081077 2.860789 3.591891 4.875288 5.920096 34 H 4.387214 2.659586 1.923776 2.478441 3.075064 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130626 5.747297 5.878159 4.951789 5.672470 37 H 8.617706 6.563677 6.822168 6.313207 7.047740 38 H 10.093579 8.353502 8.559694 8.276412 8.864254 39 H 8.628650 7.298796 6.943581 7.075682 7.214171 40 H 6.852785 5.155111 4.629925 4.613448 4.790149 41 H 4.023682 3.825699 2.725091 3.862944 3.818326 42 H 5.547751 6.136479 5.437900 6.176760 6.059783 43 H 5.028742 5.080241 4.700942 5.099463 5.349542 44 H 2.723953 1.091256 2.189300 2.815842 4.227072 45 H 3.301492 1.091359 2.177626 2.730558 4.176700 46 H 6.078969 4.224998 2.786266 2.169696 1.092385 47 H 6.849021 4.712089 3.515158 2.172001 1.093063 48 H 5.880952 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453007 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758515 10.297917 6.766873 27 C 4.873189 7.238630 6.555017 10.530687 7.372203 28 C 6.128028 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992234 8.555868 12.917002 9.551131 30 C 5.874658 8.222254 7.968545 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771503 32 H 6.762818 7.931665 7.047679 8.894248 7.142141 33 H 5.733411 7.629115 7.224377 11.296852 8.087430 34 H 2.433856 4.184538 3.169450 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804144 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648683 2.674500 3.408210 39 H 6.186890 5.883303 4.634008 2.675855 3.408422 40 H 3.782714 4.034319 2.687011 4.593496 2.152080 41 H 4.889795 7.134984 6.275431 9.765560 6.905903 42 H 7.643511 10.058955 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385063 5.144569 5.013274 9.890843 6.134807 45 H 2.553284 3.924049 3.538633 8.137548 4.485997 46 H 2.767199 4.798650 4.189571 8.574601 5.085538 47 H 2.690894 4.482726 4.394983 9.433021 5.580772 48 H 3.436289 5.707282 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039569 9.081605 9.037363 7.929034 6.717917 27 C 8.704119 9.612672 9.368726 8.147019 7.061719 28 C 10.087428 10.996192 10.727834 9.484148 8.423175 29 C 10.850235 11.858679 11.716590 10.527367 9.385011 30 C 10.333491 11.441877 11.462634 10.367931 9.136647 31 C 8.979497 10.111671 10.193815 9.151511 7.888625 32 H 7.913727 8.364070 8.099012 7.338870 6.830118 33 H 9.102884 10.067589 10.128238 9.226192 8.169187 34 H 5.111073 6.005549 5.852686 4.735866 3.543502 35 H 6.804324 8.074476 8.403945 7.546632 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255299 9.049236 8.674144 7.400711 6.416705 42 H 11.927485 12.924912 12.753910 11.544064 10.423576 43 H 11.064550 12.225140 12.328829 11.279844 10.015877 44 H 7.099245 8.258197 8.572065 7.795133 6.558492 45 H 5.426113 6.528216 6.829024 6.110358 4.919279 46 H 6.442519 7.429530 7.308336 6.150652 4.920407 47 H 6.778740 7.934581 8.089215 7.123598 5.811793 48 H 7.832748 8.935560 8.935737 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641973 5.633957 6.461291 7.226143 7.233156 33 H 3.159569 3.675717 4.089442 4.089960 3.621206 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342188 9.147976 10.518392 11.167573 10.526392 38 H 10.059779 10.636408 12.022202 12.855337 12.392439 39 H 8.152409 8.185657 9.468489 10.604074 10.586466 40 H 5.899030 6.126370 7.465013 8.475706 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929832 4.987090 4.052828 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654136 4.734219 5.439199 5.222370 47 H 4.008189 4.727354 5.639129 5.959722 5.405589 48 H 2.666691 3.192151 3.927895 4.235058 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490862 0.000000 33 H 3.119215 4.162229 0.000000 34 H 4.435809 5.012590 4.964655 0.000000 35 H 2.833296 7.123864 4.786842 3.481433 0.000000 36 H 7.858161 8.734139 8.552673 5.226872 5.206687 37 H 9.148984 8.368016 9.279057 5.639159 6.817562 38 H 11.046156 9.117438 10.907652 7.028896 8.943165 39 H 9.447328 7.395252 9.501433 5.023909 8.084836 40 H 7.130737 6.469586 7.582236 2.759443 5.630024 41 H 3.369485 5.291261 4.230531 3.170955 4.522796 42 H 3.390732 8.010136 4.857145 6.933382 6.064862 43 H 2.136296 8.022634 4.128641 6.557717 4.576865 44 H 2.807660 5.154800 2.684983 3.642345 2.563057 45 H 4.106988 4.595868 3.790690 2.555956 3.020456 46 H 4.248092 7.417254 6.255336 2.653778 3.062839 47 H 4.428316 8.595657 6.840211 3.884643 2.513980 48 H 3.064998 7.890094 5.743611 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313135 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809948 10.094674 7.337679 5.436635 42 H 11.095403 12.250703 13.926901 11.579326 9.493993 43 H 9.730045 11.174316 13.144515 11.550553 9.240085 44 H 6.035829 7.110415 9.065777 8.310214 6.115977 45 H 4.829714 5.526743 7.346560 6.682409 4.607613 46 H 5.809675 6.878668 8.454958 6.376970 4.040928 47 H 5.372869 6.965418 8.864070 7.541863 5.154631 48 H 6.703383 8.112799 9.924997 8.087717 5.702605 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987248 4.531880 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494977 6.393852 6.057146 4.767437 4.407280 47 H 4.896816 6.873348 5.984930 4.911370 4.822662 48 H 3.556673 5.131635 4.543201 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497101628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000020 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3064 2963. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1101 308. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 0.000000059 -0.000000082 2 9 0.000000207 0.000000693 0.000000392 3 9 0.000000112 0.000000811 0.000000159 4 8 0.000000030 0.000000096 -0.000000107 5 7 0.000000102 -0.000000005 0.000000536 6 7 0.000000345 -0.000000283 0.000000420 7 7 0.000000351 -0.000000069 0.000000824 8 7 -0.000000160 -0.000000077 -0.000000246 9 7 -0.000000490 -0.000001431 -0.000000801 10 6 0.000000287 -0.000000234 0.000000582 11 6 0.000000422 0.000000114 0.000000641 12 6 0.000000183 0.000000057 0.000000321 13 6 0.000000071 0.000000356 0.000000115 14 6 0.000000011 0.000000324 -0.000000047 15 6 -0.000000108 0.000000510 -0.000000233 16 6 0.000000028 0.000000005 -0.000000100 17 6 -0.000000151 -0.000000219 -0.000000260 18 6 -0.000000161 -0.000000311 -0.000000283 19 6 -0.000000199 -0.000001383 -0.000000503 20 6 -0.000000220 -0.000000542 -0.000000374 21 6 -0.000000247 -0.000000769 -0.000000395 22 6 -0.000000301 -0.000000998 -0.000000480 23 6 -0.000000403 -0.000000987 -0.000000578 24 6 -0.000000335 -0.000000792 -0.000000647 25 6 -0.000000229 -0.000000587 -0.000000482 26 6 0.000000140 0.000000500 0.000000216 27 6 0.000000113 0.000000534 0.000000134 28 6 0.000000105 0.000000772 0.000000225 29 6 0.000000236 0.000000972 0.000000354 30 6 0.000000258 0.000000925 0.000000409 31 6 0.000000165 0.000000722 0.000000294 32 1 0.000000275 -0.000000439 0.000000616 33 1 0.000000351 0.000000318 0.000000710 34 1 -0.000000048 -0.000000067 -0.000000004 35 1 0.000000039 0.000000482 0.000000051 36 1 -0.000000138 -0.000000357 -0.000000267 37 1 -0.000000188 -0.000000758 -0.000000321 38 1 -0.000000283 -0.000001185 -0.000000478 39 1 -0.000000326 -0.000000833 -0.000000611 40 1 -0.000000250 -0.000000404 -0.000000448 41 1 0.000000036 0.000000401 0.000000048 42 1 0.000000252 0.000001137 0.000000418 43 1 0.000000294 0.000001081 0.000000517 44 1 0.000000220 0.000000242 0.000000420 45 1 0.000000123 -0.000000052 0.000000307 46 1 -0.000000168 0.000000412 -0.000000366 47 1 -0.000000172 0.000000551 -0.000000378 48 1 -0.000000074 0.000000708 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001431 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000027 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 1.00D-11 DEPred=-4.00D-12 R=-2.50D+00 Trust test=-2.50D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.10716357D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 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0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.659924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977462 6.695196 2 9 0 -2.003128 10.812772 2.790485 3 9 0 2.382337 9.359617 -0.049470 4 8 0 1.084526 8.430852 4.470817 5 7 0 1.112614 11.208233 5.094553 6 7 0 2.114124 10.936096 5.958483 7 7 0 2.699035 12.629220 4.575612 8 7 0 -0.487529 7.380560 6.491536 9 7 0 3.764025 4.202905 11.977354 10 6 0 3.038411 11.812928 5.606698 11 6 0 1.479357 12.215164 4.279704 12 6 0 -0.110888 10.438687 5.110347 13 6 0 -0.054232 9.196519 4.177880 14 6 0 -1.351268 8.341295 4.376552 15 6 0 -1.364432 7.115304 3.453921 16 6 0 -1.472845 7.893719 5.807506 17 6 0 -2.182969 7.278224 8.052156 18 6 0 -0.862869 7.032150 7.771470 19 6 0 2.980638 4.685581 11.266068 20 6 0 0.124825 6.437177 8.682566 21 6 0 -0.109513 6.367903 10.064136 22 6 0 0.820635 5.792460 10.914127 23 6 0 2.016765 5.277912 10.392550 24 6 0 2.266458 5.349259 9.015129 25 6 0 1.326683 5.924080 8.173673 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183170 9.291830 1.968385 28 6 0 1.294978 9.718861 0.653794 29 6 0 0.327566 10.500706 0.041345 30 6 0 -0.791197 10.863460 0.784797 31 6 0 -0.900687 10.436256 2.098349 32 1 0 3.989776 11.868472 6.118718 33 1 0 0.834739 12.611519 3.507630 34 1 0 0.911036 7.992843 5.326939 35 1 0 -2.211546 8.973727 4.140462 36 1 0 -2.733154 7.070297 8.958602 37 1 0 -1.019384 6.782811 10.485358 38 1 0 0.631892 5.746177 11.981247 39 1 0 3.191847 4.952010 8.611900 40 1 0 1.515545 5.972961 7.107178 41 1 0 1.958835 8.682244 2.414587 42 1 0 0.449151 10.815769 -0.988878 43 1 0 -1.580376 11.473011 0.358544 44 1 0 -0.939874 11.090005 4.828556 45 1 0 -0.258183 10.114524 6.141989 46 1 0 -0.481613 6.497545 3.633672 47 1 0 -2.257026 6.511270 3.636145 48 1 0 -1.367286 7.422575 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442848 3.895249 5.611644 2.846697 0.000000 6 N 5.923759 5.196459 6.217131 3.090222 1.350354 7 N 7.629523 5.347570 5.672917 4.499324 2.192085 8 N 2.556217 5.270190 7.411988 2.767269 4.377568 9 N 9.350106 12.702321 13.158466 9.022380 10.172392 10 C 7.206470 5.860758 6.200113 4.067718 2.082461 11 C 6.598678 4.038834 5.264150 3.809650 1.346250 12 C 4.088243 3.016997 5.831319 2.422687 1.445478 13 C 4.036573 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008111 5.879325 2.439262 3.847801 15 C 3.716195 3.810426 5.599015 2.960091 5.057618 16 C 1.738016 4.231369 7.163481 2.935199 4.263672 17 C 1.715054 6.341179 9.529458 4.983078 5.920579 18 C 2.543572 6.356376 8.781548 4.079587 5.339297 19 C 8.190032 11.585159 12.257487 7.987348 9.171811 20 C 3.983391 7.641376 9.480794 4.757583 6.050830 21 C 4.700281 8.732047 10.837190 6.080025 7.044086 22 C 6.074745 9.958450 11.634603 6.967568 7.955080 23 C 6.765589 10.226710 11.217386 6.773258 8.003435 24 C 6.297203 9.318022 9.912788 5.616401 7.143519 25 C 4.981808 7.997854 8.974263 4.478135 6.119565 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594475 4.079165 1.343870 4.033971 4.687412 29 C 7.840896 3.617635 2.352110 4.947475 5.162539 30 C 6.927194 2.343956 3.609552 4.798194 4.724126 31 C 5.606863 1.355062 4.068234 3.686641 3.691418 32 H 7.989825 6.935887 6.850164 4.793045 3.124563 33 H 6.787559 3.435590 5.061906 4.297452 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230073 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449403 7.251533 10.609175 6.046983 6.844218 37 H 4.424573 8.741819 11.366364 6.581579 7.293185 38 H 6.771749 10.820528 12.683026 7.988674 8.802937 39 H 7.122530 9.758338 9.752007 5.804456 7.472300 40 H 4.925498 7.378257 7.964821 3.630070 5.623264 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874429 4.505248 2.596165 5.991644 6.132075 43 H 7.368068 2.555185 4.509546 5.767774 5.454546 44 H 4.155993 2.315405 6.150322 3.361141 2.073026 45 H 3.492623 3.842521 6.773212 2.725883 2.042647 46 H 4.210570 4.652650 5.473500 2.625124 5.183272 47 H 3.465306 4.391187 6.574232 3.943024 5.961785 48 H 4.611166 3.470748 4.882390 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432216 0.000000 9 N 9.180678 11.266001 7.633308 0.000000 10 C 1.321701 1.358178 5.732458 9.951091 0.000000 11 C 2.203915 1.321597 5.668707 11.343272 2.086470 12 C 2.432577 3.602784 3.376638 10.052647 3.471741 13 C 3.301279 4.418383 2.972955 10.017338 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742093 6.940694 3.172763 10.364943 6.788752 16 C 4.705868 6.430173 1.304637 8.894602 5.979293 17 C 6.019012 8.034518 2.306626 7.760896 7.335299 18 C 5.233566 7.363958 1.378587 6.863107 6.539271 19 C 8.245620 10.389558 6.487468 1.163013 9.101147 20 C 5.623008 7.863526 2.462835 5.393642 6.844607 21 C 6.532178 8.787260 3.732538 4.832382 7.708857 22 C 7.258686 9.510335 4.877772 3.510083 8.326666 23 C 7.189261 9.399149 5.090238 2.592327 8.164225 24 C 6.370169 8.537815 4.251958 3.511639 7.347948 25 C 5.536013 7.732290 2.870937 4.834363 6.648150 26 C 4.037249 4.386132 4.430074 11.353616 4.670799 27 C 4.414880 4.498184 5.186819 11.521173 4.799498 28 C 5.503852 5.081558 6.536377 12.835302 5.652959 29 C 6.196279 5.542023 7.211426 13.926229 6.328014 30 C 5.934070 5.447009 6.692510 13.798057 6.230419 31 C 4.923369 4.889164 5.367315 12.578114 5.451627 32 H 2.100731 2.150797 6.350323 9.650673 1.081825 33 H 3.232730 2.148603 6.165632 12.289089 3.146427 34 H 3.241760 5.025677 1.920198 8.168916 4.381442 35 H 5.086012 6.137247 3.322344 10.949204 6.145971 36 H 6.887759 8.923055 3.350449 7.716744 8.187720 37 H 6.896466 9.106714 4.073178 5.635865 8.097474 38 H 8.087395 10.319535 5.836200 3.491699 9.123139 39 H 6.634109 8.687580 4.891994 3.494971 7.491794 40 H 5.129377 7.219091 2.524412 5.648661 6.218985 41 H 4.202756 4.560323 4.929564 10.713062 4.599591 42 H 7.145098 6.270098 8.284602 14.927877 7.155433 43 H 6.730298 6.118320 7.453594 14.711010 6.999418 44 H 3.259958 3.959144 4.090245 10.984723 4.117629 45 H 2.517240 4.185974 2.765745 9.229132 3.746818 46 H 5.642989 6.971457 2.991176 9.638871 6.673582 47 H 6.639223 7.929341 3.469877 10.543120 7.748052 48 H 6.090165 6.953729 4.180073 11.327873 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544809 1.566264 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212309 4.789184 4.818858 3.915598 4.673362 18 C 6.673987 4.387659 4.272269 3.671221 4.347380 19 C 10.380643 8.974891 8.933163 8.921608 9.263521 20 C 7.389525 5.369208 5.285662 4.934194 5.478729 21 C 8.377030 6.411810 6.530860 6.146938 6.769665 22 C 9.257463 7.492598 7.598028 7.345312 7.885373 23 C 9.261812 7.685192 7.633258 7.544547 7.934298 24 C 8.377615 6.841154 6.601969 6.599744 6.872359 25 C 7.400273 5.642008 5.346227 5.237602 5.562120 26 C 3.316567 2.517995 1.524988 2.537874 2.998597 27 C 3.738423 3.586334 2.534190 3.623005 3.665291 28 C 4.405991 4.728158 3.809514 4.770664 4.657433 29 C 4.714836 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399277 3.851600 4.424444 4.636971 31 C 3.686114 3.113827 2.564739 3.127634 3.616816 32 H 3.131193 4.458312 5.221129 6.633466 7.639456 33 H 1.081077 2.860789 3.591898 4.875292 5.920103 34 H 4.387218 2.659586 1.923776 2.478442 3.075066 35 H 4.914170 2.738530 2.169111 1.093521 2.154688 36 H 8.130621 5.747295 5.878158 4.951790 5.672472 37 H 8.617674 6.563652 6.822153 6.313202 7.047745 38 H 10.093550 8.353481 8.559682 8.276409 8.864260 39 H 8.628670 7.298805 6.943588 7.075685 7.214171 40 H 6.852811 5.155127 4.629937 4.613452 4.790146 41 H 4.023691 3.825698 2.725091 3.862944 3.818327 42 H 5.547755 6.136479 5.437900 6.176760 6.059784 43 H 5.028743 5.080241 4.700942 5.099463 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730558 4.176700 46 H 6.078974 4.224997 2.786265 2.169696 1.092385 47 H 6.849024 4.712089 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297914 6.766871 27 C 4.873190 7.238630 6.555016 10.530685 7.372202 28 C 6.128029 8.531623 7.907974 11.865738 8.752136 29 C 6.579246 8.992234 8.555867 12.917000 9.551129 30 C 5.874659 8.222254 7.968544 12.737738 9.099771 31 C 4.533178 6.860411 6.616168 11.497044 7.771501 32 H 6.762820 7.931666 7.047678 8.894240 7.142137 33 H 5.733412 7.629109 7.224373 11.296846 8.087425 34 H 2.433857 4.184538 3.169449 7.105947 3.781330 35 H 2.119229 4.263437 4.332768 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034316 2.687010 4.593497 2.152080 41 H 4.889796 7.134984 6.275431 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520282 8.783565 8.671075 13.632539 9.877078 44 H 3.385063 5.144566 5.013270 9.890836 6.134802 45 H 2.553283 3.924045 3.538628 8.137541 4.485990 46 H 2.767200 4.798653 4.189574 8.574605 5.085542 47 H 2.690895 4.482729 4.394986 9.433026 5.580776 48 H 3.436289 5.707284 5.403942 10.242493 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081597 9.037360 7.929037 6.717922 27 C 8.704112 9.612665 9.368723 8.147023 7.061723 28 C 10.087421 10.996185 10.727832 9.484152 8.423180 29 C 10.850228 11.858672 11.716588 10.527370 9.385015 30 C 10.333483 11.441870 11.462632 10.367934 9.136651 31 C 8.979489 10.111663 10.193813 9.151514 7.888629 32 H 7.913707 8.364050 8.099005 7.338880 6.830131 33 H 9.102863 10.067570 10.128232 9.226201 8.169198 34 H 5.111065 6.005542 5.852683 4.735869 3.543506 35 H 6.804320 8.074474 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287844 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255292 9.049229 8.674142 7.400715 6.416710 42 H 11.927478 12.924905 12.753908 11.544067 10.423580 43 H 11.064542 12.225132 12.328826 11.279847 10.015881 44 H 7.099229 8.258181 8.572058 7.795135 6.558496 45 H 5.426095 6.528199 6.829017 6.110360 4.919285 46 H 6.442525 7.429537 7.308340 6.150653 4.920407 47 H 6.778749 7.934589 8.089220 7.123598 5.811792 48 H 7.832751 8.935564 8.935740 7.822563 6.540414 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641968 5.633949 6.461282 7.226135 7.233150 33 H 3.159581 3.675734 4.089459 4.089974 3.621216 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342174 9.147964 10.518380 11.167561 10.526379 38 H 10.059768 10.636398 12.022192 12.855327 12.392428 39 H 8.152417 8.185665 9.468497 10.604082 10.586474 40 H 5.899041 6.126382 7.465024 8.475716 8.319288 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987089 4.052828 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324067 3.654136 4.734219 5.439199 5.222370 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666691 3.192152 3.927897 4.235059 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012589 4.964663 0.000000 35 H 2.833296 7.123864 4.786843 3.481434 0.000000 36 H 7.858161 8.734140 8.552666 5.226872 5.206688 37 H 9.148971 8.367985 9.279024 5.639147 6.817556 38 H 11.046145 9.117408 10.907623 7.028886 8.943161 39 H 9.447335 7.395275 9.501453 5.023916 8.084839 40 H 7.130747 6.469615 7.582262 2.759457 5.630028 41 H 3.369485 5.291252 4.230548 3.170955 4.522797 42 H 3.390732 8.010126 4.857158 6.933382 6.064862 43 H 2.136295 8.022629 4.128647 6.557717 4.576866 44 H 2.807660 5.154801 2.684976 3.642344 2.563056 45 H 4.106988 4.595871 3.790687 2.555957 3.020456 46 H 4.248092 7.417252 6.255345 2.653779 3.062839 47 H 4.428316 8.595656 6.840217 3.884644 2.513981 48 H 3.064998 7.890091 5.743620 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313145 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762706 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809936 10.094665 7.337687 5.436647 42 H 11.095403 12.250691 13.926891 11.579334 9.494003 43 H 9.730045 11.174303 13.144504 11.550561 9.240094 44 H 6.035826 7.110391 9.065757 8.310223 6.115991 45 H 4.829711 5.526716 7.346538 6.682419 4.607630 46 H 5.809678 6.878675 8.454966 6.376970 4.040924 47 H 5.372872 6.965430 8.864081 7.541860 5.154623 48 H 6.703386 8.112803 9.925002 8.087718 5.702604 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987247 4.531880 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494978 6.393852 6.057145 4.767435 4.407279 47 H 4.896817 6.873350 5.984931 4.911369 4.822662 48 H 3.556674 5.131636 4.543201 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497735209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000019 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3064 2963. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3591 3404. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 0.000000074 -0.000000098 2 9 0.000000199 0.000000686 0.000000421 3 9 0.000000068 0.000000803 0.000000209 4 8 0.000000029 0.000000138 0.000000010 5 7 0.000000152 -0.000000020 0.000000317 6 7 0.000000299 -0.000000317 0.000000716 7 7 0.000000228 -0.000000258 0.000000804 8 7 0.000000073 -0.000000245 -0.000000002 9 7 -0.000000388 -0.000001493 -0.000000707 10 6 0.000000286 -0.000000086 0.000000413 11 6 0.000000590 0.000000364 0.000000624 12 6 0.000000091 0.000000041 0.000000321 13 6 0.000000078 0.000000169 0.000000186 14 6 0.000000023 0.000000378 -0.000000119 15 6 -0.000000119 0.000000499 -0.000000300 16 6 -0.000000232 0.000000215 -0.000000153 17 6 -0.000000034 -0.000000266 -0.000000271 18 6 -0.000000235 -0.000000258 -0.000000299 19 6 -0.000000445 -0.000001235 -0.000000719 20 6 -0.000000238 -0.000000536 -0.000000446 21 6 -0.000000190 -0.000000807 -0.000000344 22 6 -0.000000304 -0.000001020 -0.000000457 23 6 -0.000000321 -0.000001027 -0.000000611 24 6 -0.000000278 -0.000000809 -0.000000533 25 6 -0.000000236 -0.000000579 -0.000000414 26 6 0.000000074 0.000000514 0.000000257 27 6 0.000000195 0.000000530 0.000000047 28 6 0.000000151 0.000000810 0.000000151 29 6 0.000000201 0.000000939 0.000000410 30 6 0.000000301 0.000000929 0.000000335 31 6 0.000000136 0.000000776 0.000000288 32 1 0.000000256 -0.000000477 0.000000634 33 1 0.000000366 0.000000260 0.000000758 34 1 -0.000000084 -0.000000020 -0.000000115 35 1 0.000000030 0.000000472 0.000000065 36 1 -0.000000152 -0.000000338 -0.000000328 37 1 -0.000000205 -0.000000795 -0.000000320 38 1 -0.000000301 -0.000001204 -0.000000515 39 1 -0.000000348 -0.000000795 -0.000000614 40 1 -0.000000227 -0.000000385 -0.000000451 41 1 0.000000042 0.000000386 0.000000057 42 1 0.000000242 0.000001136 0.000000431 43 1 0.000000307 0.000001071 0.000000526 44 1 0.000000217 0.000000242 0.000000454 45 1 0.000000147 -0.000000105 0.000000319 46 1 -0.000000142 0.000000378 -0.000000355 47 1 -0.000000172 0.000000563 -0.000000365 48 1 -0.000000077 0.000000701 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001493 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000040 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -6.82D-12 DEPred=-3.66D-12 R= 1.86D+00 Trust test= 1.86D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.13490767D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56658 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 -0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 -0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11163 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00001 -0.00001 -1.56633 D15 2.57044 -0.00000 0.00000 -0.00001 -0.00001 2.57043 D16 0.53114 -0.00000 0.00000 -0.00001 -0.00001 0.53112 D17 1.54006 -0.00000 0.00000 -0.00001 -0.00001 1.54005 D18 -0.60637 -0.00000 0.00000 -0.00001 -0.00001 -0.60638 D19 -2.64567 -0.00000 0.00000 -0.00001 -0.00001 -2.64568 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 0.00000 0.00000 -0.00000 -0.00000 0.91814 D31 3.03379 0.00000 0.00000 -0.00000 -0.00000 3.03379 D32 -1.13545 -0.00000 0.00000 -0.00000 -0.00000 -1.13545 D33 3.04830 -0.00000 0.00000 0.00000 0.00000 3.04830 D34 -1.11923 0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 -0.00000 0.00000 0.00000 0.00000 0.99471 D36 -1.14767 0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08192 -0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 -0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 -0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 0.00000 0.00000 0.00000 0.00000 2.36133 D64 -0.80828 0.00000 0.00000 -0.00000 -0.00000 -0.80828 D65 -1.77116 0.00000 0.00000 0.00000 0.00000 -1.77116 D66 1.34242 -0.00000 0.00000 -0.00000 -0.00000 1.34241 D67 0.30103 0.00000 0.00000 0.00000 0.00000 0.30103 D68 -2.86858 -0.00000 0.00000 -0.00000 -0.00000 -2.86858 D69 -0.01285 -0.00000 0.00000 0.00000 0.00000 -0.01285 D70 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 0.00000 0.00000 3.10316 D72 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02291 D73 2.86903 0.00000 0.00000 0.00002 0.00002 2.86906 D74 -0.27415 0.00000 0.00000 0.00002 0.00002 -0.27413 D75 -0.28887 0.00000 0.00000 0.00002 0.00002 -0.28885 D76 2.85113 0.00000 0.00000 0.00002 0.00002 2.85115 D77 3.12941 -0.00000 0.00000 0.00000 0.00000 3.12941 D78 -0.03135 0.00000 0.00000 0.00000 0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 0.00000 0.00000 -0.01061 D80 3.11182 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D82 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D83 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 -0.00000 -0.00000 -3.11635 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.573956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977471 6.695202 2 9 0 -2.003127 10.812774 2.790484 3 9 0 2.382332 9.359606 -0.049473 4 8 0 1.084527 8.430858 4.470820 5 7 0 1.112616 11.208239 5.094548 6 7 0 2.114121 10.936110 5.958486 7 7 0 2.699043 12.629216 4.575597 8 7 0 -0.487527 7.380565 6.491541 9 7 0 3.764022 4.202892 11.977351 10 6 0 3.038412 11.812936 5.606695 11 6 0 1.479366 12.215159 4.279689 12 6 0 -0.110887 10.438693 5.110345 13 6 0 -0.054232 9.196523 4.177881 14 6 0 -1.351267 8.341300 4.376556 15 6 0 -1.364433 7.115306 3.453928 16 6 0 -1.472843 7.893727 5.807511 17 6 0 -2.182967 7.278230 8.052160 18 6 0 -0.862869 7.032153 7.771474 19 6 0 2.980635 4.685571 11.266067 20 6 0 0.124825 6.437177 8.682568 21 6 0 -0.109525 6.367875 10.064135 22 6 0 0.820622 5.792429 10.914125 23 6 0 2.016764 5.277906 10.392551 24 6 0 2.266469 5.349279 9.015133 25 6 0 1.326694 5.924104 8.173678 26 6 0 0.066392 9.648061 2.726278 27 6 0 1.183168 9.291827 1.968384 28 6 0 1.294974 9.718854 0.653791 29 6 0 0.327562 10.500699 0.041342 30 6 0 -0.791199 10.863456 0.784794 31 6 0 -0.900688 10.436256 2.098348 32 1 0 3.989774 11.868483 6.118719 33 1 0 0.834753 12.611506 3.507607 34 1 0 0.911036 7.992848 5.326941 35 1 0 -2.211545 8.973732 4.140466 36 1 0 -2.733154 7.070304 8.958606 37 1 0 -1.019406 6.782763 10.485357 38 1 0 0.631870 5.746124 11.981242 39 1 0 3.191866 4.952050 8.611905 40 1 0 1.515566 5.973004 7.107185 41 1 0 1.958833 8.682241 2.414586 42 1 0 0.449146 10.815758 -0.988882 43 1 0 -1.580378 11.473007 0.358541 44 1 0 -0.939873 11.090012 4.828554 45 1 0 -0.258180 10.114533 6.141988 46 1 0 -0.481614 6.497547 3.633680 47 1 0 -2.257027 6.511274 3.636154 48 1 0 -1.367287 7.422575 2.405312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442849 3.895248 5.611646 2.846695 0.000000 6 N 5.923757 5.196459 6.217143 3.090228 1.350354 7 N 7.629524 5.347570 5.672911 4.499317 2.192085 8 N 2.556217 5.270192 7.411988 2.767270 4.377572 9 N 9.350107 12.702326 13.158467 9.022383 10.172405 10 C 7.206469 5.860758 6.200121 4.067718 2.082461 11 C 6.598680 4.038833 5.264140 3.809641 1.346250 12 C 4.088244 3.016996 5.831320 2.422687 1.445479 13 C 4.036573 2.887098 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716194 3.810427 5.599013 2.960092 5.057618 16 C 1.738015 4.231370 7.163480 2.935199 4.263673 17 C 1.715054 6.341181 9.529457 4.983078 5.920584 18 C 2.543572 6.356378 8.781548 4.079588 5.339304 19 C 8.190033 11.585163 12.257488 7.987351 9.171823 20 C 3.983391 7.641380 9.480795 4.757585 6.050839 21 C 4.700281 8.732059 10.837199 6.080036 7.044115 22 C 6.074745 9.958462 11.634611 6.967577 7.955108 23 C 6.765589 10.226715 11.217387 6.773261 8.003447 24 C 6.297205 9.318019 9.912781 5.616395 7.143513 25 C 4.981809 7.997849 8.974256 4.478127 6.119555 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648241 3.667494 28 C 7.594474 4.079165 1.343870 4.033972 4.687413 29 C 7.840895 3.617636 2.352110 4.947475 5.162539 30 C 6.927193 2.343956 3.609552 4.798194 4.724125 31 C 5.606862 1.355062 4.068234 3.686641 3.691418 32 H 7.989823 6.935888 6.850177 4.793048 3.124562 33 H 6.787563 3.435588 5.061884 4.297439 2.136527 34 H 4.110212 4.783090 5.739213 0.977188 3.230074 35 H 2.843674 2.290843 6.229622 3.356775 4.117444 36 H 2.449402 7.251534 10.609174 6.046984 6.844223 37 H 4.424573 8.741839 11.366379 6.581595 7.293228 38 H 6.771748 10.820544 12.683039 7.988688 8.802975 39 H 7.122531 9.758329 9.751993 5.804444 7.472281 40 H 4.925501 7.378244 7.964805 3.630050 5.623234 41 H 6.562143 4.514155 2.590321 2.248489 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132075 43 H 7.368068 2.555185 4.509546 5.767775 5.454546 44 H 4.155993 2.315405 6.150324 3.361141 2.073027 45 H 3.492624 3.842521 6.773212 2.725881 2.042647 46 H 4.210569 4.652651 5.473499 2.625127 5.183273 47 H 3.465304 4.391187 6.574230 3.943025 5.961785 48 H 4.611165 3.470749 4.882387 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437863 6.432217 0.000000 9 N 9.180694 11.266014 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951107 0.000000 11 C 2.203915 1.321597 5.668709 11.343284 2.086469 12 C 2.432577 3.602784 3.376642 10.052657 3.471741 13 C 3.301284 4.418380 2.972956 10.017342 4.295529 14 C 4.609172 5.901768 2.478350 10.053094 5.730164 15 C 5.742098 6.940690 3.172762 10.364939 6.788753 16 C 4.705869 6.430171 1.304637 8.894602 5.979293 17 C 6.019014 8.034524 2.306626 7.760897 7.335302 18 C 5.233572 7.363963 1.378587 6.863107 6.539276 19 C 8.245635 10.389571 6.487468 1.163013 9.101162 20 C 5.623018 7.863534 2.462835 5.393643 6.844616 21 C 6.532207 8.787292 3.732540 4.832382 7.708889 22 C 7.258716 9.510366 4.877774 3.510083 8.326698 23 C 7.189276 9.399160 5.090238 2.592327 8.164238 24 C 6.370163 8.537803 4.251956 3.511639 7.347938 25 C 5.536003 7.732274 2.870934 4.834363 6.648137 26 C 4.037256 4.386128 4.430075 11.353620 4.670802 27 C 4.414891 4.498178 5.186819 11.521176 4.799503 28 C 5.503863 5.081553 6.536377 12.835305 5.652965 29 C 6.196287 5.542019 7.211426 13.926232 6.328019 30 C 5.934076 5.447007 6.692511 13.798061 6.230422 31 C 4.923373 4.889162 5.367317 12.578118 5.451629 32 H 2.100730 2.150797 6.350326 9.650690 1.081825 33 H 3.232730 2.148603 6.165633 12.289100 3.146427 34 H 3.241767 5.025674 1.920199 8.168920 4.381445 35 H 5.086012 6.137246 3.322345 10.949205 6.145971 36 H 6.887761 8.923062 3.350449 7.716746 8.187724 37 H 6.896509 9.106763 4.073184 5.635864 8.097521 38 H 8.087436 10.319580 5.836203 3.491699 9.123184 39 H 6.634090 8.687551 4.891990 3.494972 7.491768 40 H 5.129347 7.219052 2.524406 5.648661 6.218949 41 H 4.202769 4.560317 4.929564 10.713064 4.599597 42 H 7.145107 6.270095 8.284602 14.927880 7.155438 43 H 6.730302 6.118319 7.453596 14.711014 6.999421 44 H 3.259956 3.959147 4.090249 10.984732 4.117629 45 H 2.517236 4.185974 2.765749 9.229142 3.746816 46 H 5.642996 6.971453 2.991174 9.638865 6.673584 47 H 6.639227 7.929338 3.469875 10.543113 7.748052 48 H 6.090170 6.953724 4.180072 11.327869 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387396 1.554248 0.000000 14 C 4.798818 2.544808 1.566263 0.000000 15 C 5.897251 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212315 4.789188 4.818859 3.915598 4.673359 18 C 6.673992 4.387665 4.272271 3.671221 4.347377 19 C 10.380654 8.974901 8.933167 8.921608 9.263517 20 C 7.389534 5.369216 5.285665 4.934194 5.478725 21 C 8.377060 6.411833 6.530872 6.146941 6.769660 22 C 9.257492 7.492619 7.598040 7.345315 7.885367 23 C 9.261823 7.685201 7.633262 7.544548 7.934293 24 C 8.377605 6.841149 6.601965 6.599742 6.872357 25 C 7.400260 5.642001 5.346221 5.237600 5.562119 26 C 3.316560 2.517995 1.524988 2.537873 2.998596 27 C 3.738414 3.586335 2.534190 3.623004 3.665290 28 C 4.405981 4.728159 3.809514 4.770663 4.657432 29 C 4.714829 5.088307 4.354032 5.125969 5.096025 30 C 4.381422 4.399277 3.851600 4.424444 4.636971 31 C 3.686109 3.113827 2.564739 3.127634 3.616816 32 H 3.131193 4.458311 5.221131 6.633467 7.639459 33 H 1.081077 2.860789 3.591889 4.875286 5.920093 34 H 4.387214 2.659586 1.923776 2.478441 3.075064 35 H 4.914169 2.738530 2.169110 1.093521 2.154688 36 H 8.130628 5.747298 5.878159 4.951789 5.672469 37 H 8.617720 6.563687 6.822173 6.313209 7.047739 38 H 10.093591 8.353509 8.559698 8.276413 8.864252 39 H 8.628645 7.298792 6.943578 7.075681 7.214171 40 H 6.852776 5.155104 4.629920 4.613447 4.790150 41 H 4.023681 3.825700 2.725091 3.862943 3.818326 42 H 5.547749 6.136480 5.437900 6.176760 6.059783 43 H 5.028739 5.080241 4.700942 5.099463 5.349542 44 H 2.723954 1.091256 2.189300 2.815842 4.227071 45 H 3.301493 1.091359 2.177626 2.730558 4.176700 46 H 6.078968 4.224998 2.786266 2.169696 1.092385 47 H 6.849020 4.712088 3.515158 2.172001 1.093063 48 H 5.880950 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611647 5.700101 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722892 3.029183 2.503016 3.718048 1.403015 22 C 5.979376 4.406812 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801318 24 C 5.544863 4.944254 3.764506 2.453008 2.425027 25 C 4.161198 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758515 10.297918 6.766874 27 C 4.873189 7.238631 6.555017 10.530688 7.372204 28 C 6.128028 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992234 8.555868 12.917002 9.551131 30 C 5.874659 8.222255 7.968545 12.737742 9.099774 31 C 4.533178 6.860412 6.616170 11.497048 7.771504 32 H 6.762820 7.931668 7.047683 8.894256 7.142146 33 H 5.733410 7.629117 7.224379 11.296856 8.087432 34 H 2.433855 4.184538 3.169450 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829294 2.742227 2.729809 4.583454 2.163039 38 H 6.867093 5.070339 4.648683 2.674500 3.408210 39 H 6.186890 5.883304 4.634008 2.675856 3.408422 40 H 3.782713 4.034320 2.687011 4.593496 2.152080 41 H 4.889795 7.134984 6.275431 9.765560 6.905903 42 H 7.643511 10.058955 9.632284 13.934540 10.621399 43 H 6.520282 8.783566 8.671077 13.632543 9.877081 44 H 3.385063 5.144570 5.013275 9.890845 6.134809 45 H 2.553284 3.924051 3.538635 8.137550 4.485999 46 H 2.767199 4.798649 4.189570 8.574600 5.085537 47 H 2.690894 4.482724 4.394982 9.433020 5.580771 48 H 3.436289 5.707281 5.403939 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039572 9.081608 9.037363 7.929032 6.717915 27 C 8.704122 9.612674 9.368726 8.147017 7.061716 28 C 10.087431 10.996194 10.727835 9.484146 8.423173 29 C 10.850238 11.858681 11.716590 10.527364 9.385008 30 C 10.333494 11.441880 11.462635 10.367929 9.136645 31 C 8.979501 10.111675 10.193816 9.151509 7.888624 32 H 7.913739 8.364083 8.099020 7.338870 6.830118 33 H 9.102892 10.067597 10.128242 9.226190 8.169184 34 H 5.111075 6.005551 5.852687 4.735864 3.543499 35 H 6.804325 8.074478 8.403945 7.546632 6.171400 36 H 2.932410 4.252804 5.275472 5.287849 4.290949 37 H 1.085100 2.133144 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255301 9.049237 8.674144 7.400709 6.416702 42 H 11.927488 12.924914 12.753911 11.544062 10.423573 43 H 11.064553 12.225143 12.328830 11.279842 10.015875 44 H 7.099251 8.258202 8.572067 7.795132 6.558490 45 H 5.426120 6.528222 6.829027 6.110356 4.919277 46 H 6.442517 7.429528 7.308334 6.150651 4.920407 47 H 6.778737 7.934578 8.089214 7.123599 5.811794 48 H 7.832747 8.935559 8.935736 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641973 5.633958 6.461292 7.226143 7.233156 33 H 3.159566 3.675714 4.089438 4.089956 3.621202 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000778 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342193 9.147981 10.518396 11.167578 10.526397 38 H 10.059783 10.636412 12.022206 12.855341 12.392443 39 H 8.152405 8.185652 9.468485 10.604070 10.586463 40 H 5.899025 6.126365 7.465008 8.475701 8.319273 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990156 4.929833 4.987091 4.052829 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324067 3.654136 4.734218 5.439198 5.222370 47 H 4.008189 4.727353 5.639128 5.959721 5.405589 48 H 2.666691 3.192151 3.927895 4.235058 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119211 4.162229 0.000000 34 H 4.435809 5.012593 4.964655 0.000000 35 H 2.833296 7.123864 4.786840 3.481433 0.000000 36 H 7.858161 8.734142 8.552675 5.226872 5.206687 37 H 9.148990 8.368032 9.279069 5.639163 6.817564 38 H 11.046161 9.117455 10.907663 7.028899 8.943167 39 H 9.447325 7.395248 9.501427 5.023906 8.084835 40 H 7.130733 6.469579 7.582227 2.759437 5.630022 41 H 3.369485 5.291263 4.230528 3.170955 4.522796 42 H 3.390732 8.010135 4.857141 6.933382 6.064862 43 H 2.136295 8.022633 4.128638 6.557717 4.576866 44 H 2.807661 5.154800 2.684984 3.642345 2.563056 45 H 4.106988 4.595868 3.790691 2.555956 3.020457 46 H 4.248092 7.417256 6.255334 2.653777 3.062839 47 H 4.428316 8.595658 6.840208 3.884642 2.513980 48 H 3.064998 7.890094 5.743608 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313132 0.000000 38 H 4.713084 2.457438 0.000000 39 H 6.301830 4.959450 4.305411 0.000000 40 H 4.762713 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809952 10.094678 7.337674 5.436629 42 H 11.095403 12.250708 13.926905 11.579322 9.493989 43 H 9.730046 11.174322 13.144520 11.550550 9.240081 44 H 6.035829 7.110424 9.065785 8.310210 6.115971 45 H 4.829716 5.526753 7.346568 6.682405 4.607606 46 H 5.809674 6.878665 8.454955 6.376970 4.040930 47 H 5.372867 6.965414 8.864066 7.541864 5.154634 48 H 6.703383 8.112798 9.924996 8.087717 5.702605 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987249 4.531881 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494976 6.393852 6.057145 4.767436 4.407280 47 H 4.896815 6.873348 5.984930 4.911369 4.822662 48 H 3.556672 5.131634 4.543201 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495831938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000025 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2863 2403. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000000061 -0.000000138 2 9 0.000000256 0.000000680 0.000000359 3 9 0.000000167 0.000000801 0.000000111 4 8 -0.000000028 0.000000075 -0.000000040 5 7 0.000000236 0.000000027 0.000000624 6 7 0.000000192 -0.000000196 0.000000204 7 7 0.000000488 0.000000118 0.000000732 8 7 -0.000000347 0.000000066 -0.000000489 9 7 -0.000000484 -0.000001435 -0.000000795 10 6 0.000000290 -0.000000417 0.000000769 11 6 0.000000138 -0.000000121 0.000000701 12 6 0.000000258 0.000000139 0.000000360 13 6 0.000000055 0.000000389 0.000000045 14 6 -0.000000044 0.000000306 0.000000041 15 6 -0.000000103 0.000000509 -0.000000218 16 6 0.000000166 -0.000000040 -0.000000122 17 6 -0.000000256 -0.000000211 -0.000000200 18 6 -0.000000052 -0.000000374 -0.000000221 19 6 -0.000000307 -0.000001316 -0.000000602 20 6 -0.000000166 -0.000000587 -0.000000237 21 6 -0.000000263 -0.000000750 -0.000000497 22 6 -0.000000264 -0.000001007 -0.000000528 23 6 -0.000000331 -0.000001031 -0.000000507 24 6 -0.000000340 -0.000000801 -0.000000583 25 6 -0.000000296 -0.000000551 -0.000000496 26 6 0.000000159 0.000000521 0.000000122 27 6 -0.000000021 0.000000566 0.000000256 28 6 0.000000134 0.000000722 0.000000301 29 6 0.000000223 0.000001007 0.000000291 30 6 0.000000181 0.000000936 0.000000493 31 6 0.000000268 0.000000625 0.000000382 32 1 0.000000330 -0.000000413 0.000000623 33 1 0.000000371 0.000000342 0.000000703 34 1 0.000000001 -0.000000042 -0.000000053 35 1 0.000000078 0.000000448 0.000000064 36 1 -0.000000150 -0.000000369 -0.000000221 37 1 -0.000000165 -0.000000763 -0.000000324 38 1 -0.000000285 -0.000001181 -0.000000455 39 1 -0.000000318 -0.000000841 -0.000000618 40 1 -0.000000249 -0.000000411 -0.000000440 41 1 0.000000021 0.000000419 0.000000025 42 1 0.000000261 0.000001147 0.000000380 43 1 0.000000284 0.000001093 0.000000499 44 1 0.000000254 0.000000214 0.000000437 45 1 0.000000133 -0.000000017 0.000000235 46 1 -0.000000200 0.000000426 -0.000000383 47 1 -0.000000155 0.000000548 -0.000000393 48 1 -0.000000074 0.000000691 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000043 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -1.68D-11 DEPred=-6.57D-12 R= 2.56D+00 Trust test= 2.56D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.29399003D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56658 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 -0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11163 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 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-0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.669343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977460 6.695196 2 9 0 -2.003128 10.812772 2.790485 3 9 0 2.382337 9.359617 -0.049470 4 8 0 1.084525 8.430851 4.470816 5 7 0 1.112614 11.208232 5.094553 6 7 0 2.114124 10.936094 5.958483 7 7 0 2.699037 12.629219 4.575613 8 7 0 -0.487529 7.380560 6.491536 9 7 0 3.764026 4.202907 11.977354 10 6 0 3.038412 11.812926 5.606699 11 6 0 1.479358 12.215163 4.279705 12 6 0 -0.110888 10.438686 5.110347 13 6 0 -0.054232 9.196519 4.177880 14 6 0 -1.351269 8.341295 4.376552 15 6 0 -1.364433 7.115304 3.453920 16 6 0 -1.472845 7.893719 5.807506 17 6 0 -2.182969 7.278223 8.052156 18 6 0 -0.862870 7.032149 7.771470 19 6 0 2.980638 4.685583 11.266068 20 6 0 0.124825 6.437177 8.682566 21 6 0 -0.109514 6.367902 10.064136 22 6 0 0.820634 5.792460 10.914127 23 6 0 2.016765 5.277914 10.392551 24 6 0 2.266459 5.349260 9.015129 25 6 0 1.326684 5.924082 8.173673 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183170 9.291830 1.968385 28 6 0 1.294977 9.718861 0.653793 29 6 0 0.327566 10.500707 0.041345 30 6 0 -0.791197 10.863461 0.784797 31 6 0 -0.900687 10.436256 2.098349 32 1 0 3.989777 11.868469 6.118719 33 1 0 0.834741 12.611519 3.507632 34 1 0 0.911036 7.992842 5.326939 35 1 0 -2.211547 8.973727 4.140462 36 1 0 -2.733154 7.070295 8.958602 37 1 0 -1.019385 6.782810 10.485357 38 1 0 0.631892 5.746177 11.981247 39 1 0 3.191848 4.952013 8.611901 40 1 0 1.515546 5.972962 7.107178 41 1 0 1.958835 8.682244 2.414587 42 1 0 0.449151 10.815769 -0.988878 43 1 0 -1.580376 11.473012 0.358545 44 1 0 -0.939873 11.090006 4.828556 45 1 0 -0.258184 10.114524 6.141989 46 1 0 -0.481614 6.497545 3.633671 47 1 0 -2.257027 6.511271 3.636144 48 1 0 -1.367287 7.422576 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442849 3.895249 5.611644 2.846697 0.000000 6 N 5.923760 5.196459 6.217131 3.090221 1.350354 7 N 7.629524 5.347571 5.672917 4.499324 2.192085 8 N 2.556217 5.270190 7.411988 2.767269 4.377567 9 N 9.350106 12.702320 13.158466 9.022380 10.172390 10 C 7.206471 5.860758 6.200114 4.067718 2.082461 11 C 6.598679 4.038835 5.264150 3.809650 1.346250 12 C 4.088244 3.016997 5.831318 2.422687 1.445478 13 C 4.036573 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847801 15 C 3.716194 3.810426 5.599015 2.960091 5.057618 16 C 1.738016 4.231369 7.163481 2.935199 4.263672 17 C 1.715054 6.341180 9.529458 4.983078 5.920579 18 C 2.543572 6.356376 8.781548 4.079587 5.339297 19 C 8.190032 11.585158 12.257486 7.987348 9.171808 20 C 3.983391 7.641376 9.480794 4.757583 6.050829 21 C 4.700281 8.732046 10.837190 6.080025 7.044085 22 C 6.074745 9.958450 11.634603 6.967568 7.955079 23 C 6.765589 10.226710 11.217386 6.773258 8.003433 24 C 6.297203 9.318022 9.912787 5.616400 7.143516 25 C 4.981808 7.997853 8.974263 4.478134 6.119563 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594475 4.079165 1.343870 4.033971 4.687412 29 C 7.840896 3.617635 2.352110 4.947475 5.162539 30 C 6.927194 2.343956 3.609552 4.798194 4.724126 31 C 5.606863 1.355061 4.068234 3.686641 3.691418 32 H 7.989825 6.935888 6.850165 4.793045 3.124563 33 H 6.787560 3.435591 5.061906 4.297452 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230073 35 H 2.843674 2.290843 6.229624 3.356775 4.117444 36 H 2.449403 7.251533 10.609175 6.046983 6.844218 37 H 4.424573 8.741819 11.366364 6.581579 7.293185 38 H 6.771749 10.820527 12.683026 7.988674 8.802936 39 H 7.122530 9.758338 9.752006 5.804456 7.472297 40 H 4.925498 7.378256 7.964821 3.630069 5.623261 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874430 4.505248 2.596165 5.991644 6.132075 43 H 7.368069 2.555185 4.509546 5.767774 5.454547 44 H 4.155995 2.315405 6.150322 3.361141 2.073026 45 H 3.492624 3.842520 6.773212 2.725883 2.042647 46 H 4.210570 4.652649 5.473500 2.625124 5.183272 47 H 3.465305 4.391186 6.574232 3.943024 5.961785 48 H 4.611166 3.470747 4.882390 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432215 0.000000 9 N 9.180675 11.265997 7.633308 0.000000 10 C 1.321701 1.358178 5.732457 9.951087 0.000000 11 C 2.203915 1.321597 5.668706 11.343269 2.086470 12 C 2.432577 3.602784 3.376637 10.052646 3.471741 13 C 3.301279 4.418384 2.972954 10.017337 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742093 6.940694 3.172764 10.364944 6.788752 16 C 4.705868 6.430173 1.304637 8.894602 5.979293 17 C 6.019011 8.034518 2.306626 7.760896 7.335298 18 C 5.233565 7.363957 1.378587 6.863107 6.539270 19 C 8.245617 10.389555 6.487468 1.163013 9.101144 20 C 5.623006 7.863524 2.462836 5.393642 6.844605 21 C 6.532176 8.787259 3.732538 4.832382 7.708855 22 C 7.258684 9.510332 4.877772 3.510083 8.326664 23 C 7.189259 9.399146 5.090238 2.592327 8.164222 24 C 6.370165 8.537811 4.251958 3.511639 7.347944 25 C 5.536010 7.732287 2.870938 4.834363 6.648147 26 C 4.037249 4.386132 4.430074 11.353616 4.670799 27 C 4.414880 4.498184 5.186818 11.521173 4.799498 28 C 5.503852 5.081558 6.536377 12.835302 5.652959 29 C 6.196279 5.542023 7.211426 13.926229 6.328015 30 C 5.934071 5.447010 6.692510 13.798057 6.230420 31 C 4.923369 4.889165 5.367315 12.578113 5.451627 32 H 2.100731 2.150797 6.350322 9.650668 1.081825 33 H 3.232730 2.148603 6.165632 12.289087 3.146427 34 H 3.241759 5.025676 1.920198 8.168916 4.381441 35 H 5.086011 6.137247 3.322344 10.949204 6.145971 36 H 6.887759 8.923055 3.350449 7.716744 8.187720 37 H 6.896465 9.106713 4.073178 5.635865 8.097473 38 H 8.087394 10.319533 5.836200 3.491699 9.123137 39 H 6.634105 8.687576 4.891994 3.494971 7.491789 40 H 5.129374 7.219087 2.524412 5.648661 6.218981 41 H 4.202756 4.560323 4.929563 10.713062 4.599591 42 H 7.145099 6.270099 8.284602 14.927877 7.155433 43 H 6.730299 6.118321 7.453594 14.711009 6.999419 44 H 3.259958 3.959144 4.090245 10.984722 4.117629 45 H 2.517240 4.185974 2.765744 9.229131 3.746818 46 H 5.642989 6.971457 2.991177 9.638873 6.673582 47 H 6.639223 7.929341 3.469877 10.543121 7.748051 48 H 6.090165 6.953729 4.180074 11.327875 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544809 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212309 4.789184 4.818858 3.915598 4.673362 18 C 6.673986 4.387659 4.272269 3.671221 4.347380 19 C 10.380640 8.974890 8.933163 8.921608 9.263522 20 C 7.389524 5.369207 5.285662 4.934194 5.478729 21 C 8.377029 6.411810 6.530860 6.146937 6.769666 22 C 9.257461 7.492597 7.598028 7.345312 7.885374 23 C 9.261809 7.685191 7.633258 7.544547 7.934299 24 C 8.377612 6.841152 6.601968 6.599744 6.872360 25 C 7.400271 5.642007 5.346227 5.237602 5.562121 26 C 3.316568 2.517995 1.524988 2.537874 2.998596 27 C 3.738423 3.586334 2.534189 3.623005 3.665291 28 C 4.405991 4.728158 3.809514 4.770664 4.657433 29 C 4.714837 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399277 3.851600 4.424444 4.636971 31 C 3.686115 3.113827 2.564739 3.127634 3.616816 32 H 3.131193 4.458312 5.221128 6.633466 7.639456 33 H 1.081077 2.860789 3.591898 4.875292 5.920104 34 H 4.387218 2.659585 1.923777 2.478443 3.075066 35 H 4.914171 2.738530 2.169110 1.093521 2.154688 36 H 8.130621 5.747295 5.878158 4.951790 5.672472 37 H 8.617673 6.563652 6.822153 6.313202 7.047745 38 H 10.093549 8.353480 8.559682 8.276409 8.864261 39 H 8.628667 7.298804 6.943588 7.075685 7.214173 40 H 6.852809 5.155125 4.629936 4.613453 4.790148 41 H 4.023690 3.825698 2.725091 3.862944 3.818327 42 H 5.547756 6.136479 5.437900 6.176760 6.059784 43 H 5.028744 5.080241 4.700942 5.099463 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730558 4.176700 46 H 6.078974 4.224997 2.786265 2.169696 1.092385 47 H 6.849024 4.712089 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979374 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161200 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297914 6.766871 27 C 4.873190 7.238630 6.555016 10.530685 7.372202 28 C 6.128029 8.531623 7.907974 11.865737 8.752136 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222254 7.968543 12.737738 9.099771 31 C 4.533178 6.860411 6.616168 11.497044 7.771500 32 H 6.762820 7.931666 7.047677 8.894235 7.142135 33 H 5.733412 7.629110 7.224373 11.296844 8.087423 34 H 2.433857 4.184538 3.169449 7.105947 3.781330 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867090 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034316 2.687010 4.593497 2.152080 41 H 4.889795 7.134984 6.275431 9.765557 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520282 8.783566 8.671075 13.632539 9.877078 44 H 3.385063 5.144567 5.013270 9.890835 6.134801 45 H 2.553284 3.924046 3.538628 8.137540 4.485990 46 H 2.767200 4.798653 4.189575 8.574607 5.085543 47 H 2.690895 4.482729 4.394987 9.433028 5.580777 48 H 3.436289 5.707284 5.403942 10.242495 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081597 9.037359 7.929037 6.717921 27 C 8.704112 9.612665 9.368723 8.147023 7.061723 28 C 10.087421 10.996184 10.727832 9.484151 8.423179 29 C 10.850228 11.858671 11.716587 10.527370 9.385015 30 C 10.333482 11.441869 11.462631 10.367933 9.136650 31 C 8.979488 10.111663 10.193812 9.151513 7.888629 32 H 7.913705 8.364047 8.099001 7.338875 6.830127 33 H 9.102863 10.067568 10.128231 9.226199 8.169196 34 H 5.111065 6.005541 5.852683 4.735868 3.543506 35 H 6.804320 8.074473 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255292 9.049229 8.674141 7.400715 6.416709 42 H 11.927478 12.924904 12.753908 11.544067 10.423580 43 H 11.064541 12.225131 12.328826 11.279846 10.015880 44 H 7.099229 8.258181 8.572057 7.795134 6.558495 45 H 5.426095 6.528199 6.829016 6.110359 4.919283 46 H 6.442526 7.429538 7.308341 6.150655 4.920409 47 H 6.778749 7.934590 8.089221 7.123600 5.811793 48 H 7.832752 8.935565 8.935741 7.822564 6.540415 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641968 5.633949 6.461282 7.226136 7.233151 33 H 3.159581 3.675734 4.089459 4.089975 3.621217 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342174 9.147964 10.518380 11.167561 10.526379 38 H 10.059767 10.636398 12.022192 12.855326 12.392428 39 H 8.152416 8.185664 9.468497 10.604081 10.586473 40 H 5.899040 6.126381 7.465024 8.475716 8.319287 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324067 3.654136 4.734219 5.439199 5.222369 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666691 3.192153 3.927897 4.235059 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012588 4.964662 0.000000 35 H 2.833296 7.123864 4.786843 3.481434 0.000000 36 H 7.858161 8.734140 8.552667 5.226872 5.206688 37 H 9.148971 8.367984 9.279024 5.639147 6.817555 38 H 11.046144 9.117405 10.907622 7.028886 8.943161 39 H 9.447334 7.395269 9.501450 5.023915 8.084839 40 H 7.130746 6.469611 7.582260 2.759456 5.630028 41 H 3.369485 5.291252 4.230548 3.170954 4.522797 42 H 3.390732 8.010127 4.857159 6.933383 6.064862 43 H 2.136295 8.022630 4.128648 6.557717 4.576866 44 H 2.807659 5.154801 2.684976 3.642344 2.563057 45 H 4.106988 4.595871 3.790687 2.555957 3.020456 46 H 4.248091 7.417251 6.255346 2.653779 3.062839 47 H 4.428316 8.595656 6.840217 3.884645 2.513981 48 H 3.064997 7.890091 5.743621 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313144 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762706 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809936 10.094664 7.337687 5.436646 42 H 11.095404 12.250691 13.926891 11.579334 9.494003 43 H 9.730046 11.174302 13.144503 11.550560 9.240094 44 H 6.035827 7.110391 9.065756 8.310221 6.115990 45 H 4.829711 5.526716 7.346538 6.682417 4.607628 46 H 5.809678 6.878675 8.454967 6.376972 4.040926 47 H 5.372872 6.965430 8.864082 7.541862 5.154625 48 H 6.703386 8.112803 9.925002 8.087720 5.702605 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987247 4.531880 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494978 6.393852 6.057144 4.767435 4.407280 47 H 4.896817 6.873350 5.984930 4.911370 4.822662 48 H 3.556675 5.131636 4.543201 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498089539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000026 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2438 611. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 0.000000102 -0.000000139 2 9 0.000000205 0.000000683 0.000000406 3 9 0.000000098 0.000000793 0.000000185 4 8 -0.000000034 0.000000131 0.000000083 5 7 0.000000464 -0.000000039 0.000000462 6 7 0.000000050 -0.000000202 0.000000461 7 7 0.000000399 -0.000000007 0.000000643 8 7 -0.000000013 -0.000000211 -0.000000039 9 7 -0.000000433 -0.000001466 -0.000000749 10 6 0.000000269 -0.000000330 0.000000647 11 6 0.000000243 0.000000135 0.000000690 12 6 0.000000136 0.000000140 0.000000354 13 6 0.000000075 0.000000151 0.000000134 14 6 -0.000000000 0.000000380 -0.000000095 15 6 -0.000000105 0.000000510 -0.000000301 16 6 -0.000000091 0.000000174 -0.000000067 17 6 -0.000000069 -0.000000268 -0.000000214 18 6 -0.000000158 -0.000000227 -0.000000435 19 6 -0.000000297 -0.000001326 -0.000000580 20 6 -0.000000234 -0.000000551 -0.000000476 21 6 -0.000000226 -0.000000794 -0.000000282 22 6 -0.000000350 -0.000001007 -0.000000412 23 6 -0.000000357 -0.000001002 -0.000000673 24 6 -0.000000268 -0.000000803 -0.000000586 25 6 -0.000000214 -0.000000582 -0.000000465 26 6 0.000000088 0.000000510 0.000000236 27 6 0.000000114 0.000000557 0.000000105 28 6 0.000000159 0.000000801 0.000000185 29 6 0.000000195 0.000000948 0.000000376 30 6 0.000000256 0.000000941 0.000000373 31 6 0.000000212 0.000000726 0.000000337 32 1 0.000000308 -0.000000442 0.000000621 33 1 0.000000407 0.000000292 0.000000753 34 1 -0.000000062 0.000000012 -0.000000181 35 1 0.000000032 0.000000454 0.000000063 36 1 -0.000000171 -0.000000344 -0.000000317 37 1 -0.000000211 -0.000000785 -0.000000314 38 1 -0.000000295 -0.000001197 -0.000000506 39 1 -0.000000347 -0.000000806 -0.000000613 40 1 -0.000000235 -0.000000392 -0.000000436 41 1 0.000000052 0.000000385 0.000000037 42 1 0.000000245 0.000001139 0.000000421 43 1 0.000000309 0.000001075 0.000000514 44 1 0.000000232 0.000000214 0.000000473 45 1 0.000000139 -0.000000100 0.000000267 46 1 -0.000000157 0.000000380 -0.000000362 47 1 -0.000000171 0.000000560 -0.000000370 48 1 -0.000000079 0.000000689 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001466 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000030 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 3.46D-11 DEPred=-6.67D-12 R=-5.18D+00 Trust test=-5.18D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.18019966D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.339060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977468 6.695200 2 9 0 -2.003128 10.812773 2.790484 3 9 0 2.382334 9.359610 -0.049472 4 8 0 1.084526 8.430857 4.470819 5 7 0 1.112615 11.208237 5.094549 6 7 0 2.114121 10.936106 5.958486 7 7 0 2.699041 12.629217 4.575602 8 7 0 -0.487528 7.380564 6.491540 9 7 0 3.764023 4.202896 11.977352 10 6 0 3.038411 11.812933 5.606697 11 6 0 1.479364 12.215160 4.279694 12 6 0 -0.110888 10.438692 5.110345 13 6 0 -0.054232 9.196522 4.177881 14 6 0 -1.351268 8.341298 4.376555 15 6 0 -1.364432 7.115305 3.453926 16 6 0 -1.472843 7.893725 5.807510 17 6 0 -2.182968 7.278228 8.052159 18 6 0 -0.862869 7.032152 7.771473 19 6 0 2.980636 4.685574 11.266067 20 6 0 0.124825 6.437177 8.682568 21 6 0 -0.109522 6.367884 10.064136 22 6 0 0.820626 5.792439 10.914126 23 6 0 2.016764 5.277908 10.392551 24 6 0 2.266465 5.349273 9.015132 25 6 0 1.326691 5.924096 8.173677 26 6 0 0.066392 9.648061 2.726278 27 6 0 1.183168 9.291828 1.968384 28 6 0 1.294975 9.718857 0.653792 29 6 0 0.327563 10.500701 0.041343 30 6 0 -0.791199 10.863457 0.784795 31 6 0 -0.900688 10.436256 2.098348 32 1 0 3.989774 11.868479 6.118720 33 1 0 0.834750 12.611509 3.507614 34 1 0 0.911036 7.992847 5.326941 35 1 0 -2.211546 8.973730 4.140464 36 1 0 -2.733154 7.070302 8.958604 37 1 0 -1.019399 6.782778 10.485357 38 1 0 0.631877 5.746141 11.981244 39 1 0 3.191860 4.952037 8.611904 40 1 0 1.515560 5.972991 7.107183 41 1 0 1.958834 8.682243 2.414586 42 1 0 0.449147 10.815761 -0.988881 43 1 0 -1.580378 11.473008 0.358542 44 1 0 -0.939873 11.090010 4.828554 45 1 0 -0.258181 10.114530 6.141988 46 1 0 -0.481614 6.497547 3.633678 47 1 0 -2.257026 6.511273 3.636151 48 1 0 -1.367286 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246252 4.793737 0.000000 5 N 5.442848 3.895249 5.611645 2.846695 0.000000 6 N 5.923757 5.196459 6.217140 3.090225 1.350354 7 N 7.629524 5.347570 5.672913 4.499318 2.192085 8 N 2.556217 5.270191 7.411988 2.767269 4.377570 9 N 9.350107 12.702325 13.158468 9.022383 10.172401 10 C 7.206469 5.860759 6.200119 4.067717 2.082461 11 C 6.598679 4.038834 5.264143 3.809643 1.346250 12 C 4.088244 3.016996 5.831319 2.422687 1.445479 13 C 4.036573 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716194 3.810427 5.599014 2.960092 5.057618 16 C 1.738016 4.231369 7.163480 2.935199 4.263672 17 C 1.715054 6.341181 9.529457 4.983078 5.920582 18 C 2.543572 6.356377 8.781548 4.079588 5.339301 19 C 8.190033 11.585162 12.257488 7.987351 9.171819 20 C 3.983391 7.641379 9.480795 4.757585 6.050836 21 C 4.700281 8.732055 10.837196 6.080033 7.044106 22 C 6.074745 9.958459 11.634609 6.967575 7.955099 23 C 6.765589 10.226714 11.217387 6.773261 8.003443 24 C 6.297204 9.318020 9.912783 5.616397 7.143514 25 C 4.981809 7.997851 8.974258 4.478130 6.119558 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648241 3.667494 28 C 7.594474 4.079165 1.343870 4.033972 4.687413 29 C 7.840895 3.617635 2.352110 4.947475 5.162539 30 C 6.927193 2.343956 3.609552 4.798194 4.724126 31 C 5.606862 1.355061 4.068234 3.686641 3.691418 32 H 7.989822 6.935888 6.850174 4.793046 3.124562 33 H 6.787562 3.435590 5.061889 4.297442 2.136527 34 H 4.110212 4.783090 5.739213 0.977188 3.230073 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449403 7.251533 10.609175 6.046983 6.844221 37 H 4.424573 8.741833 11.366374 6.581590 7.293214 38 H 6.771749 10.820539 12.683035 7.988684 8.802963 39 H 7.122531 9.758332 9.751998 5.804449 7.472287 40 H 4.925500 7.378248 7.964810 3.630056 5.623243 41 H 6.562143 4.514155 2.590321 2.248488 3.778748 42 H 8.874429 4.505248 2.596166 5.991644 6.132076 43 H 7.368068 2.555185 4.509546 5.767774 5.454547 44 H 4.155993 2.315405 6.150324 3.361140 2.073026 45 H 3.492624 3.842520 6.773212 2.725881 2.042647 46 H 4.210569 4.652651 5.473500 2.625126 5.183273 47 H 3.465304 4.391187 6.574231 3.943025 5.961785 48 H 4.611165 3.470749 4.882388 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432215 0.000000 9 N 9.180689 11.266010 7.633309 0.000000 10 C 1.321701 1.358178 5.732459 9.951101 0.000000 11 C 2.203915 1.321597 5.668708 11.343280 2.086470 12 C 2.432576 3.602784 3.376641 10.052655 3.471741 13 C 3.301282 4.418381 2.972956 10.017342 4.295528 14 C 4.609170 5.901768 2.478350 10.053094 5.730164 15 C 5.742096 6.940691 3.172762 10.364940 6.788752 16 C 4.705868 6.430171 1.304637 8.894602 5.979292 17 C 6.019012 8.034522 2.306626 7.760897 7.335300 18 C 5.233569 7.363961 1.378587 6.863107 6.539274 19 C 8.245631 10.389566 6.487469 1.163013 9.101157 20 C 5.623014 7.863531 2.462835 5.393643 6.844612 21 C 6.532197 8.787281 3.732540 4.832383 7.708878 22 C 7.258706 9.510356 4.877774 3.510084 8.326687 23 C 7.189271 9.399156 5.090238 2.592328 8.164233 24 C 6.370165 8.537806 4.251957 3.511639 7.347940 25 C 5.536006 7.732278 2.870936 4.834363 6.648140 26 C 4.037254 4.386129 4.430075 11.353619 4.670801 27 C 4.414888 4.498180 5.186819 11.521175 4.799502 28 C 5.503860 5.081554 6.536377 12.835305 5.652963 29 C 6.196285 5.542021 7.211426 13.926232 6.328019 30 C 5.934075 5.447009 6.692511 13.798060 6.230422 31 C 4.923372 4.889163 5.367316 12.578117 5.451629 32 H 2.100731 2.150797 6.350324 9.650684 1.081825 33 H 3.232730 2.148603 6.165632 12.289097 3.146427 34 H 3.241764 5.025674 1.920198 8.168919 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887759 8.923059 3.350449 7.716746 8.187722 37 H 6.896495 9.106747 4.073182 5.635865 8.097505 38 H 8.087422 10.319566 5.836202 3.491699 9.123169 39 H 6.634096 8.687559 4.891992 3.494972 7.491775 40 H 5.129356 7.219063 2.524408 5.648661 6.218959 41 H 4.202765 4.560318 4.929564 10.713064 4.599595 42 H 7.145105 6.270097 8.284602 14.927880 7.155438 43 H 6.730301 6.118320 7.453595 14.711013 6.999421 44 H 3.259956 3.959146 4.090248 10.984730 4.117629 45 H 2.517236 4.185974 2.765747 9.229140 3.746816 46 H 5.642994 6.971454 2.991175 9.638867 6.673583 47 H 6.639225 7.929339 3.469875 10.543115 7.748052 48 H 6.090168 6.953726 4.180073 11.327871 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387397 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897253 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212313 4.789187 4.818859 3.915598 4.673360 18 C 6.673990 4.387663 4.272270 3.671221 4.347378 19 C 10.380651 8.974898 8.933167 8.921608 9.263518 20 C 7.389531 5.369214 5.285665 4.934194 5.478726 21 C 8.377050 6.411826 6.530869 6.146940 6.769661 22 C 9.257482 7.492613 7.598037 7.345314 7.885369 23 C 9.261819 7.685199 7.633262 7.544548 7.934295 24 C 8.377608 6.841151 6.601966 6.599743 6.872358 25 C 7.400263 5.642003 5.346223 5.237601 5.562119 26 C 3.316562 2.517995 1.524988 2.537873 2.998596 27 C 3.738416 3.586335 2.534190 3.623004 3.665290 28 C 4.405984 4.728158 3.809514 4.770664 4.657432 29 C 4.714831 5.088307 4.354032 5.125969 5.096025 30 C 4.381424 4.399277 3.851600 4.424444 4.636971 31 C 3.686111 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221130 6.633466 7.639458 33 H 1.081077 2.860789 3.591892 4.875288 5.920096 34 H 4.387215 2.659586 1.923776 2.478441 3.075064 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130626 5.747297 5.878159 4.951789 5.672470 37 H 8.617705 6.563676 6.822167 6.313207 7.047740 38 H 10.093578 8.353501 8.559693 8.276412 8.864255 39 H 8.628653 7.298797 6.943582 7.075682 7.214171 40 H 6.852787 5.155112 4.629926 4.613449 4.790149 41 H 4.023683 3.825699 2.725091 3.862944 3.818326 42 H 5.547751 6.136479 5.437900 6.176760 6.059784 43 H 5.028741 5.080241 4.700942 5.099463 5.349543 44 H 2.723952 1.091256 2.189300 2.815842 4.227071 45 H 3.301492 1.091359 2.177626 2.730558 4.176700 46 H 6.078970 4.224998 2.786266 2.169696 1.092385 47 H 6.849021 4.712089 3.515158 2.172001 1.093063 48 H 5.880953 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503016 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758515 10.297917 6.766873 27 C 4.873189 7.238630 6.555016 10.530688 7.372203 28 C 6.128028 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992234 8.555868 12.917002 9.551131 30 C 5.874659 8.222254 7.968545 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771503 32 H 6.762819 7.931666 7.047680 8.894249 7.142142 33 H 5.733411 7.629115 7.224377 11.296853 8.087430 34 H 2.433856 4.184538 3.169450 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742228 2.729809 4.583455 2.163039 38 H 6.867092 5.070340 4.648684 2.674500 3.408210 39 H 6.186890 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687010 4.593497 2.152080 41 H 4.889795 7.134984 6.275431 9.765560 6.905903 42 H 7.643512 10.058955 9.632283 13.934540 10.621398 43 H 6.520282 8.783566 8.671076 13.632543 9.877080 44 H 3.385063 5.144569 5.013273 9.890843 6.134807 45 H 2.553284 3.924049 3.538633 8.137548 4.485997 46 H 2.767199 4.798650 4.189571 8.574601 5.085538 47 H 2.690894 4.482726 4.394983 9.433022 5.580772 48 H 3.436289 5.707282 5.403940 10.242491 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081605 9.037363 7.929034 6.717918 27 C 8.704119 9.612672 9.368725 8.147019 7.061719 28 C 10.087428 10.996191 10.727834 9.484148 8.423175 29 C 10.850235 11.858679 11.716590 10.527367 9.385011 30 C 10.333491 11.441877 11.462634 10.367931 9.136647 31 C 8.979497 10.111671 10.193815 9.151511 7.888626 32 H 7.913727 8.364071 8.099014 7.338872 6.830120 33 H 9.102883 10.067589 10.128239 9.226193 8.169189 34 H 5.111072 6.005548 5.852686 4.735866 3.543502 35 H 6.804324 8.074476 8.403945 7.546632 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255298 9.049235 8.674143 7.400711 6.416705 42 H 11.927485 12.924911 12.753910 11.544064 10.423576 43 H 11.064550 12.225140 12.328829 11.279844 10.015877 44 H 7.099245 8.258196 8.572065 7.795133 6.558492 45 H 5.426113 6.528216 6.829024 6.110358 4.919280 46 H 6.442519 7.429531 7.308336 6.150652 4.920406 47 H 6.778740 7.934581 8.089215 7.123598 5.811793 48 H 7.832748 8.935560 8.935737 7.822561 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641972 5.633956 6.461289 7.226142 7.233155 33 H 3.159570 3.675719 4.089443 4.089962 3.621207 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342187 9.147976 10.518391 11.167573 10.526391 38 H 10.059778 10.636408 12.022202 12.855337 12.392439 39 H 8.152409 8.185657 9.468489 10.604074 10.586467 40 H 5.899030 6.126371 7.465014 8.475706 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929832 4.987091 4.052829 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654136 4.734219 5.439199 5.222370 47 H 4.008189 4.727354 5.639129 5.959722 5.405589 48 H 2.666691 3.192151 3.927896 4.235058 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119215 4.162229 0.000000 34 H 4.435809 5.012591 4.964656 0.000000 35 H 2.833297 7.123864 4.786842 3.481433 0.000000 36 H 7.858161 8.734140 8.552673 5.226872 5.206687 37 H 9.148984 8.368015 9.279055 5.639158 6.817561 38 H 11.046156 9.117439 10.907651 7.028895 8.943165 39 H 9.447328 7.395255 9.501435 5.023909 8.084837 40 H 7.130737 6.469589 7.582238 2.759444 5.630024 41 H 3.369485 5.291259 4.230533 3.170955 4.522796 42 H 3.390732 8.010134 4.857146 6.933382 6.064862 43 H 2.136296 8.022633 4.128641 6.557717 4.576866 44 H 2.807660 5.154800 2.684982 3.642345 2.563057 45 H 4.106988 4.595868 3.790690 2.555956 3.020456 46 H 4.248092 7.417254 6.255337 2.653778 3.062839 47 H 4.428316 8.595657 6.840211 3.884643 2.513980 48 H 3.064998 7.890093 5.743612 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305412 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809947 10.094674 7.337679 5.436635 42 H 11.095403 12.250702 13.926901 11.579326 9.493994 43 H 9.730046 11.174316 13.144515 11.550554 9.240085 44 H 6.035829 7.110414 9.065777 8.310215 6.115978 45 H 4.829714 5.526742 7.346559 6.682410 4.607614 46 H 5.809675 6.878668 8.454959 6.376970 4.040928 47 H 5.372869 6.965418 8.864071 7.541863 5.154630 48 H 6.703383 8.112799 9.924998 8.087717 5.702605 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987248 4.531881 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494977 6.393852 6.057146 4.767437 4.407280 47 H 4.896816 6.873349 5.984930 4.911370 4.822662 48 H 3.556673 5.131635 4.543201 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496503989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000019 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3148 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 725. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 0.000000055 -0.000000138 2 9 0.000000241 0.000000682 0.000000379 3 9 0.000000131 0.000000806 0.000000144 4 8 0.000000019 0.000000083 -0.000000073 5 7 0.000000122 0.000000015 0.000000527 6 7 0.000000273 -0.000000261 0.000000365 7 7 0.000000378 -0.000000056 0.000000819 8 7 -0.000000194 -0.000000035 -0.000000322 9 7 -0.000000405 -0.000001484 -0.000000722 10 6 0.000000338 -0.000000233 0.000000610 11 6 0.000000350 0.000000041 0.000000674 12 6 0.000000206 0.000000108 0.000000328 13 6 0.000000061 0.000000334 0.000000093 14 6 -0.000000025 0.000000321 0.000000014 15 6 -0.000000114 0.000000515 -0.000000230 16 6 -0.000000069 0.000000053 -0.000000210 17 6 -0.000000150 -0.000000223 -0.000000256 18 6 -0.000000111 -0.000000396 -0.000000093 19 6 -0.000000459 -0.000001222 -0.000000742 20 6 -0.000000187 -0.000000564 -0.000000279 21 6 -0.000000206 -0.000000769 -0.000000520 22 6 -0.000000275 -0.000001002 -0.000000538 23 6 -0.000000302 -0.000001048 -0.000000495 24 6 -0.000000333 -0.000000809 -0.000000557 25 6 -0.000000330 -0.000000547 -0.000000425 26 6 0.000000156 0.000000511 0.000000161 27 6 0.000000063 0.000000545 0.000000183 28 6 0.000000135 0.000000740 0.000000265 29 6 0.000000234 0.000000986 0.000000320 30 6 0.000000211 0.000000937 0.000000449 31 6 0.000000178 0.000000690 0.000000348 32 1 0.000000276 -0.000000436 0.000000615 33 1 0.000000365 0.000000320 0.000000721 34 1 -0.000000022 -0.000000052 -0.000000037 35 1 0.000000064 0.000000465 0.000000058 36 1 -0.000000143 -0.000000357 -0.000000258 37 1 -0.000000164 -0.000000773 -0.000000323 38 1 -0.000000284 -0.000001184 -0.000000480 39 1 -0.000000327 -0.000000832 -0.000000617 40 1 -0.000000234 -0.000000411 -0.000000457 41 1 0.000000025 0.000000411 0.000000035 42 1 0.000000255 0.000001144 0.000000398 43 1 0.000000292 0.000001085 0.000000509 44 1 0.000000233 0.000000231 0.000000431 45 1 0.000000126 -0.000000051 0.000000288 46 1 -0.000000171 0.000000409 -0.000000372 47 1 -0.000000160 0.000000554 -0.000000384 48 1 -0.000000073 0.000000703 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000027 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 1.00D-11 DEPred=-3.34D-12 R=-3.00D+00 Trust test=-3.00D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.15946831D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 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-1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 -0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36133 -0.00000 0.00000 0.00000 0.00000 2.36133 D64 -0.80828 -0.00000 0.00000 0.00000 0.00000 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.734122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977460 6.695195 2 9 0 -2.003128 10.812772 2.790486 3 9 0 2.382337 9.359618 -0.049470 4 8 0 1.084526 8.430851 4.470816 5 7 0 1.112614 11.208233 5.094553 6 7 0 2.114124 10.936095 5.958482 7 7 0 2.699035 12.629220 4.575613 8 7 0 -0.487529 7.380559 6.491536 9 7 0 3.764026 4.202907 11.977355 10 6 0 3.038411 11.812927 5.606699 11 6 0 1.479357 12.215164 4.279705 12 6 0 -0.110888 10.438686 5.110347 13 6 0 -0.054232 9.196518 4.177880 14 6 0 -1.351268 8.341294 4.376552 15 6 0 -1.364432 7.115303 3.453920 16 6 0 -1.472845 7.893718 5.807506 17 6 0 -2.182969 7.278223 8.052156 18 6 0 -0.862870 7.032149 7.771470 19 6 0 2.980638 4.685582 11.266069 20 6 0 0.124825 6.437177 8.682566 21 6 0 -0.109513 6.367904 10.064136 22 6 0 0.820635 5.792462 10.914128 23 6 0 2.016765 5.277913 10.392551 24 6 0 2.266458 5.349258 9.015129 25 6 0 1.326683 5.924079 8.173673 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183170 9.291830 1.968385 28 6 0 1.294977 9.718862 0.653793 29 6 0 0.327565 10.500707 0.041345 30 6 0 -0.791197 10.863461 0.784797 31 6 0 -0.900687 10.436256 2.098349 32 1 0 3.989776 11.868470 6.118718 33 1 0 0.834739 12.611520 3.507632 34 1 0 0.911037 7.992842 5.326939 35 1 0 -2.211546 8.973727 4.140462 36 1 0 -2.733154 7.070295 8.958601 37 1 0 -1.019383 6.782814 10.485358 38 1 0 0.631893 5.746180 11.981247 39 1 0 3.191847 4.952009 8.611901 40 1 0 1.515545 5.972959 7.107178 41 1 0 1.958835 8.682244 2.414586 42 1 0 0.449151 10.815770 -0.988877 43 1 0 -1.580376 11.473012 0.358545 44 1 0 -0.939873 11.090005 4.828556 45 1 0 -0.258183 10.114523 6.141990 46 1 0 -0.481613 6.497545 3.633672 47 1 0 -2.257026 6.511270 3.636144 48 1 0 -1.367286 7.422575 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442848 3.895249 5.611644 2.846697 0.000000 6 N 5.923760 5.196458 6.217131 3.090221 1.350354 7 N 7.629524 5.347570 5.672918 4.499325 2.192085 8 N 2.556217 5.270189 7.411988 2.767269 4.377568 9 N 9.350106 12.702320 13.158467 9.022381 10.172391 10 C 7.206471 5.860758 6.200113 4.067718 2.082461 11 C 6.598678 4.038834 5.264151 3.809651 1.346250 12 C 4.088244 3.016997 5.831319 2.422687 1.445478 13 C 4.036573 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847801 15 C 3.716195 3.810426 5.599015 2.960091 5.057618 16 C 1.738016 4.231369 7.163481 2.935199 4.263672 17 C 1.715054 6.341179 9.529458 4.983078 5.920579 18 C 2.543572 6.356375 8.781548 4.079587 5.339297 19 C 8.190032 11.585158 12.257487 7.987349 9.171809 20 C 3.983391 7.641376 9.480795 4.757583 6.050829 21 C 4.700281 8.732045 10.837190 6.080025 7.044084 22 C 6.074745 9.958449 11.634603 6.967567 7.955078 23 C 6.765588 10.226710 11.217386 6.773258 8.003434 24 C 6.297203 9.318022 9.912789 5.616401 7.143518 25 C 4.981808 7.997853 8.974264 4.478135 6.119565 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162539 30 C 6.927193 2.343956 3.609552 4.798194 4.724125 31 C 5.606862 1.355061 4.068234 3.686641 3.691418 32 H 7.989825 6.935887 6.850164 4.793045 3.124563 33 H 6.787559 3.435590 5.061907 4.297453 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230073 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449403 7.251532 10.609175 6.046983 6.844218 37 H 4.424573 8.741817 11.366363 6.581578 7.293183 38 H 6.771749 10.820526 12.683026 7.988674 8.802935 39 H 7.122530 9.758339 9.752008 5.804457 7.472300 40 H 4.925498 7.378257 7.964822 3.630071 5.623265 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874429 4.505248 2.596166 5.991644 6.132075 43 H 7.368068 2.555185 4.509546 5.767774 5.454546 44 H 4.155994 2.315405 6.150322 3.361141 2.073026 45 H 3.492623 3.842520 6.773212 2.725883 2.042647 46 H 4.210570 4.652650 5.473500 2.625124 5.183273 47 H 3.465305 4.391187 6.574232 3.943024 5.961785 48 H 4.611166 3.470748 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432215 0.000000 9 N 9.180676 11.266000 7.633308 0.000000 10 C 1.321701 1.358178 5.732458 9.951089 0.000000 11 C 2.203915 1.321597 5.668707 11.343270 2.086470 12 C 2.432577 3.602784 3.376637 10.052646 3.471741 13 C 3.301279 4.418384 2.972954 10.017338 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742093 6.940694 3.172764 10.364944 6.788752 16 C 4.705868 6.430173 1.304637 8.894602 5.979293 17 C 6.019012 8.034518 2.306626 7.760896 7.335299 18 C 5.233566 7.363958 1.378587 6.863107 6.539271 19 C 8.245619 10.389557 6.487468 1.163013 9.101146 20 C 5.623007 7.863525 2.462835 5.393642 6.844606 21 C 6.532176 8.787258 3.732537 4.832383 7.708855 22 C 7.258684 9.510332 4.877772 3.510084 8.326664 23 C 7.189260 9.399147 5.090238 2.592328 8.164223 24 C 6.370168 8.537815 4.251958 3.511639 7.347947 25 C 5.536012 7.732290 2.870938 4.834363 6.648150 26 C 4.037249 4.386132 4.430074 11.353616 4.670798 27 C 4.414880 4.498184 5.186819 11.521173 4.799498 28 C 5.503852 5.081558 6.536377 12.835303 5.652959 29 C 6.196279 5.542023 7.211426 13.926230 6.328014 30 C 5.934070 5.447009 6.692510 13.798057 6.230419 31 C 4.923368 4.889164 5.367315 12.578113 5.451626 32 H 2.100731 2.150797 6.350323 9.650671 1.081825 33 H 3.232730 2.148603 6.165632 12.289088 3.146427 34 H 3.241759 5.025677 1.920199 8.168916 4.381442 35 H 5.086012 6.137247 3.322344 10.949204 6.145971 36 H 6.887759 8.923055 3.350449 7.716744 8.187721 37 H 6.896464 9.106711 4.073178 5.635865 8.097472 38 H 8.087393 10.319532 5.836200 3.491699 9.123137 39 H 6.634109 8.687580 4.891994 3.494971 7.491794 40 H 5.129378 7.219092 2.524413 5.648661 6.218986 41 H 4.202756 4.560324 4.929564 10.713063 4.599591 42 H 7.145098 6.270098 8.284602 14.927878 7.155433 43 H 6.730298 6.118320 7.453594 14.711009 6.999418 44 H 3.259958 3.959144 4.090245 10.984722 4.117629 45 H 2.517240 4.185974 2.765744 9.229131 3.746818 46 H 5.642989 6.971458 2.991177 9.638872 6.673582 47 H 6.639223 7.929342 3.469877 10.543121 7.748052 48 H 6.090164 6.953729 4.180074 11.327874 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544809 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212309 4.789184 4.818858 3.915598 4.673362 18 C 6.673986 4.387659 4.272269 3.671221 4.347380 19 C 10.380642 8.974890 8.933163 8.921608 9.263522 20 C 7.389525 5.369207 5.285662 4.934194 5.478729 21 C 8.377028 6.411809 6.530859 6.146937 6.769666 22 C 9.257461 7.492597 7.598028 7.345312 7.885374 23 C 9.261811 7.685191 7.633258 7.544547 7.934298 24 C 8.377615 6.841153 6.601969 6.599744 6.872359 25 C 7.400273 5.642008 5.346227 5.237603 5.562120 26 C 3.316568 2.517995 1.524987 2.537873 2.998596 27 C 3.738424 3.586334 2.534190 3.623005 3.665291 28 C 4.405991 4.728158 3.809514 4.770664 4.657433 29 C 4.714837 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399277 3.851600 4.424444 4.636971 31 C 3.686114 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221128 6.633466 7.639456 33 H 1.081077 2.860789 3.591899 4.875292 5.920104 34 H 4.387219 2.659585 1.923777 2.478443 3.075066 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130621 5.747295 5.878158 4.951790 5.672472 37 H 8.617671 6.563650 6.822152 6.313202 7.047746 38 H 10.093547 8.353479 8.559681 8.276409 8.864261 39 H 8.628671 7.298805 6.943589 7.075686 7.214172 40 H 6.852812 5.155127 4.629938 4.613453 4.790147 41 H 4.023691 3.825699 2.725091 3.862944 3.818327 42 H 5.547756 6.136479 5.437900 6.176760 6.059784 43 H 5.028743 5.080241 4.700942 5.099463 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730558 4.176700 46 H 6.078975 4.224997 2.786265 2.169696 1.092385 47 H 6.849024 4.712089 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029185 2.503015 3.718048 1.403014 22 C 5.979374 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486709 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297914 6.766871 27 C 4.873190 7.238630 6.555016 10.530686 7.372202 28 C 6.128029 8.531623 7.907974 11.865738 8.752137 29 C 6.579246 8.992234 8.555867 12.917000 9.551129 30 C 5.874658 8.222254 7.968543 12.737738 9.099771 31 C 4.533178 6.860410 6.616168 11.497044 7.771500 32 H 6.762820 7.931667 7.047678 8.894238 7.142136 33 H 5.733412 7.629109 7.224373 11.296845 8.087424 34 H 2.433857 4.184538 3.169449 7.105947 3.781330 35 H 2.119229 4.263437 4.332768 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829289 2.742231 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034316 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275431 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934538 10.621397 43 H 6.520282 8.783565 8.671075 13.632539 9.877078 44 H 3.385062 5.144566 5.013269 9.890835 6.134801 45 H 2.553284 3.924046 3.538627 8.137540 4.485989 46 H 2.767200 4.798653 4.189574 8.574607 5.085543 47 H 2.690895 4.482729 4.394987 9.433027 5.580777 48 H 3.436289 5.707284 5.403942 10.242494 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081596 9.037360 7.929037 6.717922 27 C 8.704112 9.612665 9.368724 8.147024 7.061724 28 C 10.087421 10.996184 10.727833 9.484153 8.423181 29 C 10.850227 11.858671 11.716588 10.527371 9.385016 30 C 10.333482 11.441869 11.462631 10.367934 9.136651 31 C 8.979488 10.111663 10.193812 9.151514 7.888630 32 H 7.913705 8.364047 8.099004 7.338880 6.830131 33 H 9.102861 10.067568 10.128231 9.226201 8.169199 34 H 5.111065 6.005541 5.852683 4.735869 3.543507 35 H 6.804320 8.074473 8.403944 7.546634 6.171402 36 H 2.932414 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255292 9.049229 8.674142 7.400716 6.416711 42 H 11.927477 12.924904 12.753908 11.544068 10.423581 43 H 11.064540 12.225131 12.328826 11.279847 10.015881 44 H 7.099227 8.258180 8.572057 7.795135 6.558496 45 H 5.426093 6.528198 6.829016 6.110360 4.919284 46 H 6.442526 7.429538 7.308341 6.150654 4.920408 47 H 6.778749 7.934590 8.089221 7.123599 5.811792 48 H 7.832752 8.935565 8.935740 7.822564 6.540414 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641968 5.633949 6.461281 7.226135 7.233150 33 H 3.159582 3.675735 4.089460 4.089975 3.621216 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217937 37 H 8.342173 9.147963 10.518379 11.167560 10.526377 38 H 10.059767 10.636398 12.022192 12.855326 12.392427 39 H 8.152418 8.185666 9.468499 10.604083 10.586475 40 H 5.899042 6.126383 7.465026 8.475718 8.319289 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324067 3.654136 4.734219 5.439199 5.222370 47 H 4.008190 4.727354 5.639130 5.959723 5.405589 48 H 2.666691 3.192152 3.927896 4.235059 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012589 4.964663 0.000000 35 H 2.833296 7.123864 4.786843 3.481434 0.000000 36 H 7.858160 8.734141 8.552666 5.226872 5.206688 37 H 9.148969 8.367982 9.279021 5.639147 6.817555 38 H 11.046144 9.117405 10.907621 7.028886 8.943161 39 H 9.447336 7.395275 9.501453 5.023916 8.084840 40 H 7.130748 6.469616 7.582263 2.759458 5.630028 41 H 3.369485 5.291252 4.230549 3.170955 4.522796 42 H 3.390732 8.010126 4.857159 6.933383 6.064862 43 H 2.136296 8.022629 4.128647 6.557717 4.576865 44 H 2.807659 5.154801 2.684976 3.642344 2.563056 45 H 4.106988 4.595871 3.790687 2.555956 3.020456 46 H 4.248092 7.417251 6.255346 2.653779 3.062839 47 H 4.428316 8.595656 6.840217 3.884645 2.513980 48 H 3.064998 7.890090 5.743621 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313145 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809936 10.094665 7.337689 5.436649 42 H 11.095403 12.250690 13.926890 11.579336 9.494005 43 H 9.730045 11.174301 13.144502 11.550561 9.240095 44 H 6.035826 7.110388 9.065755 8.310223 6.115992 45 H 4.829711 5.526713 7.346536 6.682419 4.607630 46 H 5.809678 6.878675 8.454967 6.376971 4.040925 47 H 5.372872 6.965430 8.864083 7.541860 5.154623 48 H 6.703386 8.112803 9.925002 8.087719 5.702604 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987247 4.531880 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494978 6.393852 6.057145 4.767435 4.407279 47 H 4.896817 6.873350 5.984931 4.911369 4.822662 48 H 3.556674 5.131636 4.543201 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498008632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000019 0.000000 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3510 3362. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 0.000000095 -0.000000125 2 9 0.000000210 0.000000685 0.000000397 3 9 0.000000105 0.000000795 0.000000178 4 8 -0.000000021 0.000000136 0.000000061 5 7 0.000000403 -0.000000030 0.000000466 6 7 0.000000121 -0.000000213 0.000000488 7 7 0.000000391 -0.000000035 0.000000681 8 7 -0.000000048 -0.000000167 -0.000000141 9 7 -0.000000419 -0.000001474 -0.000000736 10 6 0.000000252 -0.000000321 0.000000629 11 6 0.000000265 0.000000153 0.000000656 12 6 0.000000145 0.000000122 0.000000353 13 6 0.000000071 0.000000182 0.000000132 14 6 -0.000000013 0.000000360 -0.000000076 15 6 -0.000000107 0.000000504 -0.000000298 16 6 -0.000000042 0.000000135 -0.000000033 17 6 -0.000000127 -0.000000255 -0.000000212 18 6 -0.000000163 -0.000000221 -0.000000459 19 6 -0.000000510 -0.000001196 -0.000000773 20 6 -0.000000214 -0.000000557 -0.000000448 21 6 -0.000000224 -0.000000805 -0.000000244 22 6 -0.000000191 -0.000001071 -0.000000472 23 6 -0.000000267 -0.000001057 -0.000000581 24 6 -0.000000293 -0.000000820 -0.000000418 25 6 -0.000000162 -0.000000605 -0.000000476 26 6 0.000000099 0.000000513 0.000000219 27 6 0.000000105 0.000000554 0.000000124 28 6 0.000000153 0.000000796 0.000000191 29 6 0.000000194 0.000000953 0.000000373 30 6 0.000000255 0.000000936 0.000000385 31 6 0.000000215 0.000000724 0.000000330 32 1 0.000000306 -0.000000445 0.000000626 33 1 0.000000393 0.000000295 0.000000742 34 1 -0.000000063 0.000000004 -0.000000158 35 1 0.000000040 0.000000451 0.000000067 36 1 -0.000000178 -0.000000347 -0.000000295 37 1 -0.000000222 -0.000000779 -0.000000318 38 1 -0.000000311 -0.000001189 -0.000000527 39 1 -0.000000375 -0.000000789 -0.000000623 40 1 -0.000000243 -0.000000387 -0.000000443 41 1 0.000000046 0.000000391 0.000000040 42 1 0.000000246 0.000001140 0.000000417 43 1 0.000000307 0.000001076 0.000000513 44 1 0.000000235 0.000000219 0.000000471 45 1 0.000000150 -0.000000088 0.000000263 46 1 -0.000000165 0.000000388 -0.000000365 47 1 -0.000000168 0.000000558 -0.000000374 48 1 -0.000000079 0.000000687 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001474 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000028 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -1.46D-11 DEPred=-3.73D-12 R= 3.90D+00 Trust test= 3.90D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.08536984D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11163 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00001 -0.00001 -1.56633 D15 2.57044 -0.00000 0.00000 -0.00001 -0.00001 2.57043 D16 0.53114 -0.00000 0.00000 -0.00001 -0.00001 0.53113 D17 1.54006 -0.00000 0.00000 -0.00001 -0.00001 1.54005 D18 -0.60637 -0.00000 0.00000 -0.00001 -0.00001 -0.60637 D19 -2.64567 -0.00000 0.00000 -0.00001 -0.00001 -2.64568 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 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0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 -0.00000 -0.00000 -3.11635 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.258238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977468 6.695199 2 9 0 -2.003128 10.812773 2.790484 3 9 0 2.382334 9.359611 -0.049472 4 8 0 1.084526 8.430856 4.470819 5 7 0 1.112615 11.208236 5.094550 6 7 0 2.114121 10.936105 5.958486 7 7 0 2.699041 12.629216 4.575603 8 7 0 -0.487528 7.380563 6.491539 9 7 0 3.764024 4.202898 11.977353 10 6 0 3.038411 11.812932 5.606697 11 6 0 1.479363 12.215160 4.279695 12 6 0 -0.110888 10.438691 5.110346 13 6 0 -0.054232 9.196522 4.177881 14 6 0 -1.351268 8.341298 4.376555 15 6 0 -1.364432 7.115305 3.453925 16 6 0 -1.472844 7.893724 5.807509 17 6 0 -2.182968 7.278228 8.052159 18 6 0 -0.862869 7.032152 7.771473 19 6 0 2.980636 4.685575 11.266068 20 6 0 0.124825 6.437177 8.682567 21 6 0 -0.109521 6.367885 10.064135 22 6 0 0.820627 5.792441 10.914126 23 6 0 2.016764 5.277909 10.392551 24 6 0 2.266465 5.349272 9.015132 25 6 0 1.326690 5.924095 8.173677 26 6 0 0.066392 9.648061 2.726278 27 6 0 1.183168 9.291828 1.968384 28 6 0 1.294975 9.718857 0.653792 29 6 0 0.327563 10.500702 0.041343 30 6 0 -0.791199 10.863458 0.784795 31 6 0 -0.900688 10.436256 2.098348 32 1 0 3.989775 11.868477 6.118720 33 1 0 0.834749 12.611510 3.507615 34 1 0 0.911036 7.992846 5.326940 35 1 0 -2.211546 8.973730 4.140464 36 1 0 -2.733154 7.070301 8.958604 37 1 0 -1.019398 6.782781 10.485357 38 1 0 0.631878 5.746144 11.981244 39 1 0 3.191859 4.952035 8.611904 40 1 0 1.515559 5.972988 7.107183 41 1 0 1.958834 8.682243 2.414586 42 1 0 0.449148 10.815762 -0.988880 43 1 0 -1.580378 11.473009 0.358542 44 1 0 -0.939873 11.090010 4.828555 45 1 0 -0.258181 10.114529 6.141989 46 1 0 -0.481614 6.497546 3.633677 47 1 0 -2.257027 6.511273 3.636151 48 1 0 -1.367286 7.422575 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246252 4.793737 0.000000 5 N 5.442848 3.895249 5.611645 2.846695 0.000000 6 N 5.923757 5.196459 6.217139 3.090225 1.350354 7 N 7.629524 5.347570 5.672913 4.499319 2.192085 8 N 2.556217 5.270191 7.411988 2.767269 4.377570 9 N 9.350106 12.702324 13.158467 9.022383 10.172399 10 C 7.206469 5.860759 6.200119 4.067717 2.082461 11 C 6.598679 4.038834 5.264143 3.809643 1.346250 12 C 4.088243 3.016996 5.831319 2.422687 1.445479 13 C 4.036573 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716194 3.810427 5.599014 2.960092 5.057618 16 C 1.738016 4.231369 7.163480 2.935199 4.263672 17 C 1.715054 6.341180 9.529457 4.983078 5.920581 18 C 2.543572 6.356377 8.781547 4.079588 5.339301 19 C 8.190033 11.585162 12.257488 7.987351 9.171818 20 C 3.983391 7.641379 9.480795 4.757585 6.050835 21 C 4.700281 8.732055 10.837196 6.080032 7.044104 22 C 6.074745 9.958458 11.634608 6.967574 7.955097 23 C 6.765589 10.226713 11.217387 6.773260 8.003442 24 C 6.297204 9.318020 9.912784 5.616398 7.143514 25 C 4.981809 7.997851 8.974259 4.478130 6.119559 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648241 3.667494 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162539 30 C 6.927193 2.343956 3.609552 4.798194 4.724126 31 C 5.606862 1.355061 4.068234 3.686641 3.691418 32 H 7.989823 6.935888 6.850173 4.793046 3.124562 33 H 6.787562 3.435590 5.061891 4.297443 2.136527 34 H 4.110212 4.783090 5.739213 0.977188 3.230073 35 H 2.843673 2.290844 6.229623 3.356775 4.117444 36 H 2.449403 7.251533 10.609175 6.046983 6.844221 37 H 4.424573 8.741832 11.366373 6.581589 7.293211 38 H 6.771748 10.820538 12.683034 7.988683 8.802961 39 H 7.122531 9.758333 9.751999 5.804449 7.472288 40 H 4.925500 7.378249 7.964811 3.630058 5.623244 41 H 6.562143 4.514155 2.590321 2.248488 3.778748 42 H 8.874429 4.505248 2.596166 5.991644 6.132075 43 H 7.368068 2.555185 4.509546 5.767774 5.454547 44 H 4.155993 2.315405 6.150324 3.361140 2.073026 45 H 3.492624 3.842520 6.773212 2.725881 2.042647 46 H 4.210569 4.652651 5.473500 2.625126 5.183273 47 H 3.465304 4.391187 6.574231 3.943025 5.961785 48 H 4.611165 3.470749 4.882388 3.360706 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432215 0.000000 9 N 9.180687 11.266008 7.633308 0.000000 10 C 1.321701 1.358178 5.732458 9.951099 0.000000 11 C 2.203915 1.321597 5.668707 11.343278 2.086470 12 C 2.432576 3.602784 3.376640 10.052653 3.471741 13 C 3.301282 4.418381 2.972956 10.017341 4.295528 14 C 4.609170 5.901768 2.478350 10.053094 5.730164 15 C 5.742096 6.940691 3.172762 10.364941 6.788752 16 C 4.705868 6.430171 1.304637 8.894602 5.979292 17 C 6.019012 8.034521 2.306626 7.760896 7.335300 18 C 5.233568 7.363961 1.378587 6.863107 6.539273 19 C 8.245629 10.389564 6.487468 1.163013 9.101155 20 C 5.623013 7.863530 2.462836 5.393642 6.844611 21 C 6.532195 8.787279 3.732539 4.832382 7.708875 22 C 7.258704 9.510353 4.877774 3.510083 8.326685 23 C 7.189269 9.399155 5.090238 2.592327 8.164232 24 C 6.370164 8.537806 4.251957 3.511639 7.347940 25 C 5.536006 7.732279 2.870936 4.834363 6.648140 26 C 4.037254 4.386130 4.430075 11.353619 4.670801 27 C 4.414887 4.498180 5.186819 11.521175 4.799501 28 C 5.503859 5.081554 6.536377 12.835304 5.652963 29 C 6.196285 5.542021 7.211426 13.926231 6.328018 30 C 5.934074 5.447009 6.692510 13.798060 6.230422 31 C 4.923371 4.889163 5.367316 12.578116 5.451629 32 H 2.100731 2.150797 6.350323 9.650681 1.081825 33 H 3.232730 2.148603 6.165632 12.289095 3.146427 34 H 3.241764 5.025674 1.920199 8.168919 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887759 8.923059 3.350449 7.716745 8.187722 37 H 6.896492 9.106744 4.073182 5.635864 8.097502 38 H 8.087419 10.319562 5.836202 3.491699 9.123166 39 H 6.634096 8.687560 4.891992 3.494971 7.491776 40 H 5.129357 7.219065 2.524409 5.648661 6.218961 41 H 4.202764 4.560318 4.929564 10.713064 4.599595 42 H 7.145104 6.270097 8.284602 14.927879 7.155437 43 H 6.730301 6.118320 7.453595 14.711012 6.999421 44 H 3.259956 3.959146 4.090248 10.984729 4.117629 45 H 2.517237 4.185974 2.765747 9.229138 3.746816 46 H 5.642993 6.971454 2.991175 9.638868 6.673583 47 H 6.639225 7.929339 3.469875 10.543116 7.748052 48 H 6.090168 6.953726 4.180073 11.327871 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387397 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897253 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212313 4.789187 4.818859 3.915598 4.673360 18 C 6.673990 4.387662 4.272270 3.671221 4.347378 19 C 10.380649 8.974897 8.933166 8.921608 9.263519 20 C 7.389530 5.369213 5.285664 4.934194 5.478727 21 C 8.377048 6.411825 6.530868 6.146940 6.769662 22 C 9.257480 7.492612 7.598036 7.345314 7.885369 23 C 9.261818 7.685198 7.633261 7.544548 7.934295 24 C 8.377608 6.841151 6.601967 6.599743 6.872358 25 C 7.400264 5.642004 5.346224 5.237601 5.562120 26 C 3.316563 2.517995 1.524988 2.537873 2.998596 27 C 3.738417 3.586335 2.534190 3.623004 3.665290 28 C 4.405984 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125969 5.096026 30 C 4.381424 4.399277 3.851600 4.424444 4.636971 31 C 3.686111 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221130 6.633466 7.639458 33 H 1.081077 2.860789 3.591892 4.875289 5.920097 34 H 4.387215 2.659586 1.923776 2.478441 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130625 5.747297 5.878159 4.951789 5.672470 37 H 8.617702 6.563674 6.822166 6.313207 7.047741 38 H 10.093575 8.353499 8.559692 8.276412 8.864255 39 H 8.628654 7.298797 6.943582 7.075683 7.214172 40 H 6.852789 5.155113 4.629927 4.613449 4.790149 41 H 4.023683 3.825699 2.725091 3.862944 3.818326 42 H 5.547751 6.136479 5.437900 6.176760 6.059784 43 H 5.028741 5.080241 4.700942 5.099463 5.349543 44 H 2.723952 1.091256 2.189300 2.815842 4.227071 45 H 3.301492 1.091359 2.177626 2.730558 4.176700 46 H 6.078970 4.224998 2.786266 2.169696 1.092385 47 H 6.849021 4.712089 3.515158 2.172001 1.093063 48 H 5.880953 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453007 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758515 10.297917 6.766873 27 C 4.873189 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865739 8.752138 29 C 6.579245 8.992234 8.555867 12.917002 9.551131 30 C 5.874659 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771503 32 H 6.762819 7.931666 7.047679 8.894247 7.142141 33 H 5.733411 7.629114 7.224377 11.296852 8.087429 34 H 2.433856 4.184538 3.169450 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804144 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829292 2.742228 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675855 3.408422 40 H 3.782714 4.034319 2.687010 4.593496 2.152080 41 H 4.889795 7.134984 6.275431 9.765559 6.905903 42 H 7.643512 10.058955 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385063 5.144569 5.013273 9.890842 6.134806 45 H 2.553284 3.924049 3.538632 8.137547 4.485996 46 H 2.767200 4.798650 4.189571 8.574602 5.085539 47 H 2.690894 4.482726 4.394983 9.433022 5.580773 48 H 3.436289 5.707282 5.403940 10.242491 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039567 9.081604 9.037362 7.929035 6.717918 27 C 8.704118 9.612671 9.368725 8.147020 7.061719 28 C 10.087427 10.996191 10.727834 9.484148 8.423176 29 C 10.850234 11.858678 11.716589 10.527367 9.385011 30 C 10.333490 11.441876 11.462634 10.367931 9.136647 31 C 8.979496 10.111671 10.193815 9.151511 7.888626 32 H 7.913725 8.364068 8.099012 7.338872 6.830121 33 H 9.102881 10.067587 10.128238 9.226194 8.169189 34 H 5.111072 6.005548 5.852686 4.735866 3.543502 35 H 6.804323 8.074476 8.403945 7.546632 6.171401 36 H 2.932411 4.252805 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255298 9.049235 8.674143 7.400712 6.416705 42 H 11.927484 12.924911 12.753910 11.544064 10.423576 43 H 11.064549 12.225139 12.328829 11.279844 10.015878 44 H 7.099243 8.258194 8.572064 7.795133 6.558492 45 H 5.426111 6.528214 6.829023 6.110358 4.919280 46 H 6.442520 7.429531 7.308336 6.150652 4.920407 47 H 6.778741 7.934582 8.089216 7.123599 5.811793 48 H 7.832749 8.935561 8.935737 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641972 5.633955 6.461289 7.226141 7.233155 33 H 3.159571 3.675720 4.089445 4.089962 3.621207 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342186 9.147974 10.518390 11.167572 10.526390 38 H 10.059777 10.636407 12.022201 12.855336 12.392438 39 H 8.152410 8.185658 9.468490 10.604075 10.586468 40 H 5.899031 6.126372 7.465015 8.475707 8.319279 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929832 4.987091 4.052829 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654136 4.734219 5.439199 5.222370 47 H 4.008189 4.727354 5.639129 5.959722 5.405589 48 H 2.666691 3.192152 3.927896 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012590 4.964657 0.000000 35 H 2.833297 7.123864 4.786842 3.481433 0.000000 36 H 7.858161 8.734140 8.552672 5.226872 5.206687 37 H 9.148983 8.368012 9.279053 5.639157 6.817561 38 H 11.046155 9.117435 10.907648 7.028894 8.943165 39 H 9.447329 7.395256 9.501436 5.023910 8.084837 40 H 7.130738 6.469590 7.582240 2.759445 5.630025 41 H 3.369485 5.291259 4.230534 3.170954 4.522796 42 H 3.390732 8.010133 4.857147 6.933382 6.064862 43 H 2.136296 8.022633 4.128642 6.557717 4.576866 44 H 2.807660 5.154800 2.684982 3.642345 2.563057 45 H 4.106988 4.595868 3.790690 2.555956 3.020456 46 H 4.248092 7.417254 6.255338 2.653778 3.062839 47 H 4.428316 8.595657 6.840212 3.884643 2.513980 48 H 3.064998 7.890093 5.743613 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313137 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809946 10.094673 7.337680 5.436636 42 H 11.095403 12.250701 13.926900 11.579327 9.493995 43 H 9.730046 11.174314 13.144514 11.550555 9.240086 44 H 6.035828 7.110412 9.065774 8.310215 6.115979 45 H 4.829714 5.526739 7.346557 6.682410 4.607615 46 H 5.809675 6.878669 8.454959 6.376970 4.040928 47 H 5.372869 6.965419 8.864072 7.541863 5.154630 48 H 6.703384 8.112800 9.924998 8.087718 5.702605 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987248 4.531881 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494977 6.393852 6.057146 4.767437 4.407280 47 H 4.896816 6.873349 5.984931 4.911370 4.822662 48 H 3.556673 5.131636 4.543201 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496992748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000017 -0.000000 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 0.000000053 -0.000000100 2 9 0.000000224 0.000000686 0.000000396 3 9 0.000000121 0.000000807 0.000000153 4 8 0.000000016 0.000000084 -0.000000077 5 7 0.000000123 0.000000008 0.000000532 6 7 0.000000291 -0.000000272 0.000000384 7 7 0.000000364 -0.000000041 0.000000803 8 7 -0.000000166 -0.000000060 -0.000000271 9 7 -0.000000472 -0.000001445 -0.000000784 10 6 0.000000313 -0.000000245 0.000000601 11 6 0.000000384 0.000000072 0.000000669 12 6 0.000000187 0.000000079 0.000000319 13 6 0.000000068 0.000000336 0.000000100 14 6 0.000000006 0.000000324 -0.000000037 15 6 -0.000000109 0.000000516 -0.000000227 16 6 -0.000000029 0.000000043 -0.000000174 17 6 -0.000000151 -0.000000223 -0.000000249 18 6 -0.000000156 -0.000000352 -0.000000180 19 6 -0.000000200 -0.000001378 -0.000000506 20 6 -0.000000206 -0.000000556 -0.000000334 21 6 -0.000000249 -0.000000757 -0.000000452 22 6 -0.000000352 -0.000000971 -0.000000484 23 6 -0.000000386 -0.000000998 -0.000000573 24 6 -0.000000327 -0.000000793 -0.000000674 25 6 -0.000000285 -0.000000560 -0.000000473 26 6 0.000000129 0.000000509 0.000000197 27 6 0.000000090 0.000000541 0.000000154 28 6 0.000000115 0.000000766 0.000000233 29 6 0.000000237 0.000000977 0.000000344 30 6 0.000000242 0.000000929 0.000000425 31 6 0.000000181 0.000000699 0.000000316 32 1 0.000000285 -0.000000437 0.000000616 33 1 0.000000364 0.000000317 0.000000726 34 1 -0.000000034 -0.000000057 -0.000000022 35 1 0.000000049 0.000000478 0.000000055 36 1 -0.000000131 -0.000000356 -0.000000275 37 1 -0.000000167 -0.000000763 -0.000000324 38 1 -0.000000279 -0.000001180 -0.000000463 39 1 -0.000000314 -0.000000847 -0.000000617 40 1 -0.000000246 -0.000000414 -0.000000450 41 1 0.000000031 0.000000403 0.000000042 42 1 0.000000253 0.000001140 0.000000410 43 1 0.000000292 0.000001084 0.000000513 44 1 0.000000226 0.000000235 0.000000428 45 1 0.000000124 -0.000000054 0.000000295 46 1 -0.000000171 0.000000410 -0.000000370 47 1 -0.000000166 0.000000553 -0.000000381 48 1 -0.000000074 0.000000706 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000030 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -4.55D-13 DEPred=-3.26D-12 R= 1.40D-01 Trust test= 1.40D-01 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.79353866D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.452711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977460 6.695195 2 9 0 -2.003128 10.812770 2.790485 3 9 0 2.382339 9.359621 -0.049469 4 8 0 1.084526 8.430851 4.470816 5 7 0 1.112612 11.208233 5.094554 6 7 0 2.114124 10.936094 5.958481 7 7 0 2.699031 12.629224 4.575615 8 7 0 -0.487529 7.380558 6.491535 9 7 0 3.764025 4.202906 11.977354 10 6 0 3.038409 11.812928 5.606698 11 6 0 1.479353 12.215167 4.279709 12 6 0 -0.110889 10.438685 5.110347 13 6 0 -0.054232 9.196518 4.177880 14 6 0 -1.351268 8.341293 4.376551 15 6 0 -1.364430 7.115302 3.453919 16 6 0 -1.472845 7.893717 5.807505 17 6 0 -2.182969 7.278223 8.052155 18 6 0 -0.862869 7.032149 7.771469 19 6 0 2.980637 4.685582 11.266069 20 6 0 0.124825 6.437176 8.682565 21 6 0 -0.109509 6.367913 10.064137 22 6 0 0.820639 5.792470 10.914128 23 6 0 2.016765 5.277913 10.392551 24 6 0 2.266454 5.349249 9.015128 25 6 0 1.326679 5.924070 8.173672 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183171 9.291831 1.968385 28 6 0 1.294979 9.718864 0.653794 29 6 0 0.327567 10.500709 0.041346 30 6 0 -0.791197 10.863461 0.784798 31 6 0 -0.900687 10.436256 2.098349 32 1 0 3.989775 11.868471 6.118716 33 1 0 0.834733 12.611524 3.507637 34 1 0 0.911037 7.992842 5.326939 35 1 0 -2.211546 8.973725 4.140461 36 1 0 -2.733153 7.070296 8.958601 37 1 0 -1.019375 6.782830 10.485359 38 1 0 0.631900 5.746195 11.981249 39 1 0 3.191839 4.951993 8.611898 40 1 0 1.515537 5.972943 7.107175 41 1 0 1.958837 8.682246 2.414587 42 1 0 0.449153 10.815772 -0.988877 43 1 0 -1.580375 11.473012 0.358545 44 1 0 -0.939875 11.090003 4.828556 45 1 0 -0.258184 10.114522 6.141990 46 1 0 -0.481612 6.497544 3.633671 47 1 0 -2.257024 6.511268 3.636142 48 1 0 -1.367284 7.422574 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442847 3.895248 5.611644 2.846697 0.000000 6 N 5.923759 5.196458 6.217127 3.090220 1.350354 7 N 7.629522 5.347569 5.672919 4.499327 2.192085 8 N 2.556217 5.270189 7.411988 2.767269 4.377568 9 N 9.350106 12.702320 13.158467 9.022380 10.172391 10 C 7.206470 5.860757 6.200111 4.067718 2.082461 11 C 6.598676 4.038833 5.264153 3.809653 1.346250 12 C 4.088242 3.016997 5.831318 2.422688 1.445478 13 C 4.036573 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847801 15 C 3.716196 3.810427 5.599016 2.960091 5.057618 16 C 1.738016 4.231369 7.163481 2.935199 4.263672 17 C 1.715054 6.341178 9.529458 4.983077 5.920577 18 C 2.543572 6.356374 8.781548 4.079587 5.339296 19 C 8.190032 11.585158 12.257487 7.987348 9.171809 20 C 3.983391 7.641375 9.480795 4.757582 6.050828 21 C 4.700281 8.732042 10.837188 6.080022 7.044077 22 C 6.074745 9.958446 11.634601 6.967565 7.955072 23 C 6.765588 10.226709 11.217386 6.773258 8.003434 24 C 6.297203 9.318024 9.912791 5.616404 7.143524 25 C 4.981808 7.997856 8.974267 4.478138 6.119572 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594475 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947475 5.162538 30 C 6.927193 2.343956 3.609552 4.798194 4.724125 31 C 5.606862 1.355062 4.068234 3.686641 3.691417 32 H 7.989825 6.935886 6.850160 4.793045 3.124563 33 H 6.787556 3.435590 5.061913 4.297457 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230073 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449404 7.251532 10.609176 6.046983 6.844216 37 H 4.424573 8.741812 11.366359 6.581572 7.293171 38 H 6.771749 10.820522 12.683022 7.988670 8.802926 39 H 7.122529 9.758342 9.752013 5.804462 7.472311 40 H 4.925497 7.378262 7.964828 3.630078 5.623278 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874429 4.505248 2.596165 5.991644 6.132074 43 H 7.368068 2.555185 4.509546 5.767774 5.454546 44 H 4.155991 2.315405 6.150322 3.361141 2.073026 45 H 3.492622 3.842520 6.773212 2.725883 2.042647 46 H 4.210571 4.652650 5.473501 2.625124 5.183273 47 H 3.465307 4.391187 6.574233 3.943024 5.961786 48 H 4.611167 3.470748 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432216 0.000000 9 N 9.180677 11.266002 7.633308 0.000000 10 C 1.321700 1.358178 5.732459 9.951091 0.000000 11 C 2.203915 1.321597 5.668708 11.343272 2.086470 12 C 2.432577 3.602784 3.376637 10.052646 3.471741 13 C 3.301278 4.418385 2.972954 10.017337 4.295527 14 C 4.609169 5.901771 2.478349 10.053093 5.730164 15 C 5.742092 6.940696 3.172763 10.364944 6.788751 16 C 4.705868 6.430173 1.304637 8.894602 5.979294 17 C 6.019011 8.034517 2.306626 7.760896 7.335298 18 C 5.233565 7.363958 1.378587 6.863107 6.539271 19 C 8.245619 10.389558 6.487468 1.163013 9.101147 20 C 5.623007 7.863525 2.462835 5.393642 6.844606 21 C 6.532169 8.787251 3.732537 4.832383 7.708848 22 C 7.258678 9.510326 4.877772 3.510084 8.326658 23 C 7.189260 9.399149 5.090238 2.592328 8.164225 24 C 6.370175 8.537824 4.251959 3.511639 7.347956 25 C 5.536020 7.732299 2.870938 4.834363 6.648159 26 C 4.037247 4.386133 4.430074 11.353616 4.670797 27 C 4.414877 4.498185 5.186819 11.521173 4.799496 28 C 5.503849 5.081559 6.536377 12.835303 5.652956 29 C 6.196276 5.542023 7.211426 13.926229 6.328012 30 C 5.934068 5.447009 6.692510 13.798057 6.230417 31 C 4.923367 4.889164 5.367315 12.578113 5.451625 32 H 2.100731 2.150797 6.350324 9.650673 1.081825 33 H 3.232730 2.148603 6.165633 12.289089 3.146427 34 H 3.241759 5.025679 1.920199 8.168916 4.381443 35 H 5.086012 6.137247 3.322344 10.949204 6.145971 36 H 6.887759 8.923053 3.350449 7.716743 8.187720 37 H 6.896452 9.106697 4.073176 5.635866 8.097459 38 H 8.087383 10.319521 5.836199 3.491699 9.123126 39 H 6.634121 8.687596 4.891995 3.494971 7.491809 40 H 5.129393 7.219109 2.524414 5.648661 6.219003 41 H 4.202753 4.560326 4.929564 10.713063 4.599590 42 H 7.145095 6.270098 8.284602 14.927877 7.155430 43 H 6.730296 6.118319 7.453594 14.711009 6.999416 44 H 3.259958 3.959143 4.090244 10.984721 4.117629 45 H 2.517241 4.185974 2.765744 9.229131 3.746819 46 H 5.642988 6.971459 2.991176 9.638872 6.673582 47 H 6.639223 7.929343 3.469877 10.543121 7.748052 48 H 6.090163 6.953730 4.180073 11.327874 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387402 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897258 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969480 2.522980 1.504239 2.481340 17 C 7.212307 4.789182 4.818857 3.915599 4.673363 18 C 6.673985 4.387657 4.272268 3.671221 4.347380 19 C 10.380643 8.974889 8.933163 8.921608 9.263522 20 C 7.389524 5.369206 5.285661 4.934194 5.478729 21 C 8.377020 6.411803 6.530856 6.146936 6.769667 22 C 9.257454 7.492592 7.598025 7.345311 7.885375 23 C 9.261811 7.685190 7.633258 7.544547 7.934298 24 C 8.377622 6.841157 6.601971 6.599745 6.872358 25 C 7.400281 5.642012 5.346230 5.237603 5.562119 26 C 3.316570 2.517995 1.524987 2.537874 2.998597 27 C 3.738426 3.586334 2.534190 3.623005 3.665292 28 C 4.405994 4.728158 3.809514 4.770664 4.657434 29 C 4.714838 5.088307 4.354032 5.125970 5.096027 30 C 4.381427 4.399277 3.851600 4.424444 4.636971 31 C 3.686115 3.113827 2.564739 3.127634 3.616817 32 H 3.131193 4.458312 5.221128 6.633466 7.639455 33 H 1.081077 2.860788 3.591901 4.875293 5.920106 34 H 4.387221 2.659585 1.923777 2.478443 3.075066 35 H 4.914170 2.738530 2.169111 1.093521 2.154688 36 H 8.130618 5.747293 5.878158 4.951790 5.672473 37 H 8.617658 6.563640 6.822146 6.313200 7.047747 38 H 10.093537 8.353471 8.559677 8.276407 8.864262 39 H 8.628683 7.298812 6.943593 7.075687 7.214170 40 H 6.852827 5.155137 4.629944 4.613454 4.790144 41 H 4.023694 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136479 5.437900 6.176761 6.059785 43 H 5.028743 5.080241 4.700942 5.099463 5.349543 44 H 2.723947 1.091256 2.189299 2.815841 4.227070 45 H 3.301490 1.091359 2.177626 2.730558 4.176700 46 H 6.078977 4.224997 2.786265 2.169696 1.092385 47 H 6.849026 4.712089 3.515158 2.172001 1.093063 48 H 5.880959 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297914 6.766871 27 C 4.873190 7.238630 6.555016 10.530685 7.372202 28 C 6.128029 8.531623 7.907974 11.865738 8.752136 29 C 6.579246 8.992234 8.555867 12.917000 9.551129 30 C 5.874658 8.222253 7.968543 12.737738 9.099771 31 C 4.533178 6.860410 6.616167 11.497044 7.771500 32 H 6.762821 7.931666 7.047678 8.894240 7.142137 33 H 5.733411 7.629106 7.224372 11.296846 8.087423 34 H 2.433857 4.184538 3.169449 7.105947 3.781329 35 H 2.119229 4.263438 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883300 4.634008 2.675855 3.408422 40 H 3.782717 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275431 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520282 8.783565 8.671074 13.632539 9.877077 44 H 3.385062 5.144564 5.013268 9.890834 6.134800 45 H 2.553283 3.924043 3.538626 8.137539 4.485988 46 H 2.767200 4.798654 4.189575 8.574606 5.085542 47 H 2.690895 4.482731 4.394987 9.433027 5.580778 48 H 3.436289 5.707285 5.403942 10.242494 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081594 9.037359 7.929040 6.717925 27 C 8.704109 9.612662 9.368723 8.147026 7.061727 28 C 10.087418 10.996182 10.727833 9.484155 8.423183 29 C 10.850224 11.858669 11.716587 10.527373 9.385018 30 C 10.333479 11.441866 11.462631 10.367936 9.136654 31 C 8.979485 10.111660 10.193812 9.151516 7.888632 32 H 7.913698 8.364041 8.099005 7.338890 6.830141 33 H 9.102854 10.067562 10.128232 9.226208 8.169206 34 H 5.111062 6.005539 5.852683 4.735871 3.543510 35 H 6.804319 8.074472 8.403944 7.546634 6.171403 36 H 2.932416 4.252807 5.275469 5.287842 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049226 8.674142 7.400719 6.416713 42 H 11.927475 12.924902 12.753908 11.544070 10.423583 43 H 11.064538 12.225128 12.328825 11.279849 10.015883 44 H 7.099222 8.258175 8.572056 7.795138 6.558500 45 H 5.426087 6.528192 6.829015 6.110364 4.919289 46 H 6.442527 7.429539 7.308340 6.150652 4.920406 47 H 6.778752 7.934593 8.089220 7.123596 5.811790 48 H 7.832753 8.935565 8.935740 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633946 6.461278 7.226131 7.233148 33 H 3.159586 3.675740 4.089466 4.089980 3.621219 34 H 3.196343 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342168 9.147958 10.518374 11.167555 10.526372 38 H 10.059763 10.636394 12.022188 12.855322 12.392423 39 H 8.152422 8.185671 9.468503 10.604087 10.586479 40 H 5.899048 6.126389 7.465031 8.475723 8.319294 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654137 4.734220 5.439200 5.222371 47 H 4.008190 4.727355 5.639131 5.959724 5.405590 48 H 2.666692 3.192153 3.927897 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490856 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012589 4.964666 0.000000 35 H 2.833296 7.123864 4.786843 3.481435 0.000000 36 H 7.858160 8.734140 8.552662 5.226872 5.206688 37 H 9.148964 8.367969 9.279008 5.639142 6.817553 38 H 11.046139 9.117394 10.907611 7.028882 8.943159 39 H 9.447340 7.395291 9.501465 5.023921 8.084841 40 H 7.130753 6.469634 7.582277 2.759466 5.630030 41 H 3.369485 5.291249 4.230555 3.170955 4.522797 42 H 3.390732 8.010123 4.857163 6.933383 6.064862 43 H 2.136295 8.022627 4.128648 6.557717 4.576865 44 H 2.807659 5.154801 2.684974 3.642344 2.563056 45 H 4.106988 4.595872 3.790686 2.555956 3.020457 46 H 4.248092 7.417251 6.255349 2.653779 3.062839 47 H 4.428316 8.595656 6.840219 3.884644 2.513980 48 H 3.064998 7.890089 5.743624 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809931 10.094661 7.337694 5.436655 42 H 11.095403 12.250685 13.926886 11.579340 9.494010 43 H 9.730045 11.174296 13.144498 11.550565 9.240100 44 H 6.035824 7.110378 9.065747 8.310229 6.116000 45 H 4.829709 5.526702 7.346528 6.682426 4.607640 46 H 5.809679 6.878677 8.454968 6.376968 4.040921 47 H 5.372874 6.965435 8.864086 7.541856 5.154617 48 H 6.703387 8.112804 9.925003 8.087717 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987247 4.531880 0.000000 45 H 4.567289 7.200092 6.086207 1.772392 0.000000 46 H 3.494978 6.393853 6.057146 4.767435 4.407279 47 H 4.896818 6.873350 5.984931 4.911369 4.822662 48 H 3.556675 5.131637 4.543202 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497812239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000023 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2251 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 0.000000094 -0.000000166 2 9 0.000000226 0.000000681 0.000000388 3 9 0.000000106 0.000000792 0.000000179 4 8 -0.000000029 0.000000139 0.000000088 5 7 0.000000370 -0.000000020 0.000000411 6 7 0.000000090 -0.000000228 0.000000525 7 7 0.000000367 -0.000000094 0.000000708 8 7 -0.000000010 -0.000000183 -0.000000130 9 7 -0.000000359 -0.000001509 -0.000000682 10 6 0.000000306 -0.000000246 0.000000572 11 6 0.000000300 0.000000174 0.000000676 12 6 0.000000144 0.000000145 0.000000351 13 6 0.000000062 0.000000139 0.000000128 14 6 -0.000000028 0.000000368 -0.000000043 15 6 -0.000000115 0.000000508 -0.000000295 16 6 -0.000000198 0.000000202 -0.000000143 17 6 -0.000000086 -0.000000268 -0.000000228 18 6 -0.000000127 -0.000000287 -0.000000285 19 6 -0.000000545 -0.000001177 -0.000000807 20 6 -0.000000207 -0.000000560 -0.000000397 21 6 -0.000000198 -0.000000797 -0.000000384 22 6 -0.000000307 -0.000001015 -0.000000467 23 6 -0.000000247 -0.000001068 -0.000000568 24 6 -0.000000264 -0.000000825 -0.000000489 25 6 -0.000000295 -0.000000546 -0.000000435 26 6 0.000000111 0.000000516 0.000000193 27 6 0.000000084 0.000000560 0.000000140 28 6 0.000000180 0.000000777 0.000000204 29 6 0.000000193 0.000000953 0.000000362 30 6 0.000000228 0.000000945 0.000000402 31 6 0.000000213 0.000000714 0.000000361 32 1 0.000000296 -0.000000458 0.000000629 33 1 0.000000394 0.000000288 0.000000759 34 1 -0.000000045 0.000000014 -0.000000196 35 1 0.000000056 0.000000438 0.000000076 36 1 -0.000000180 -0.000000340 -0.000000302 37 1 -0.000000189 -0.000000797 -0.000000318 38 1 -0.000000298 -0.000001194 -0.000000506 39 1 -0.000000350 -0.000000804 -0.000000623 40 1 -0.000000224 -0.000000399 -0.000000441 41 1 0.000000041 0.000000393 0.000000036 42 1 0.000000246 0.000001146 0.000000405 43 1 0.000000307 0.000001079 0.000000509 44 1 0.000000246 0.000000214 0.000000487 45 1 0.000000156 -0.000000094 0.000000261 46 1 -0.000000163 0.000000382 -0.000000366 47 1 -0.000000160 0.000000561 -0.000000376 48 1 -0.000000079 0.000000686 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001509 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000024 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -1.64D-11 DEPred=-6.45D-12 R= 2.54D+00 Trust test= 2.54D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-9.16472002D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 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0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00001 -0.00001 -1.56633 D15 2.57044 -0.00000 0.00000 -0.00001 -0.00001 2.57043 D16 0.53114 -0.00000 0.00000 -0.00001 -0.00001 0.53113 D17 1.54006 -0.00000 0.00000 -0.00001 -0.00001 1.54005 D18 -0.60636 -0.00000 0.00000 -0.00001 -0.00001 -0.60637 D19 -2.64566 -0.00000 0.00000 -0.00001 -0.00001 -2.64567 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 -0.00000 0.00000 -0.00000 -0.00000 0.91814 D31 3.03379 0.00000 0.00000 -0.00000 -0.00000 3.03379 D32 -1.13545 0.00000 0.00000 -0.00000 -0.00000 -1.13545 D33 3.04830 -0.00000 0.00000 0.00000 0.00000 3.04830 D34 -1.11923 0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 0.00000 0.00000 0.00000 0.00000 0.99471 D36 -1.14767 -0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08193 0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 -0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 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0.00000 0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.973335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977466 6.695198 2 9 0 -2.003128 10.812772 2.790485 3 9 0 2.382336 9.359615 -0.049471 4 8 0 1.084527 8.430855 4.470818 5 7 0 1.112614 11.208236 5.094551 6 7 0 2.114122 10.936103 5.958484 7 7 0 2.699037 12.629220 4.575606 8 7 0 -0.487528 7.380561 6.491538 9 7 0 3.764023 4.202898 11.977354 10 6 0 3.038410 11.812932 5.606697 11 6 0 1.479359 12.215163 4.279698 12 6 0 -0.110888 10.438689 5.110346 13 6 0 -0.054232 9.196520 4.177880 14 6 0 -1.351267 8.341296 4.376553 15 6 0 -1.364431 7.115304 3.453924 16 6 0 -1.472843 7.893722 5.807508 17 6 0 -2.182968 7.278227 8.052158 18 6 0 -0.862869 7.032151 7.771472 19 6 0 2.980636 4.685576 11.266068 20 6 0 0.124825 6.437176 8.682567 21 6 0 -0.109516 6.367895 10.064136 22 6 0 0.820631 5.792451 10.914127 23 6 0 2.016764 5.277909 10.392551 24 6 0 2.266460 5.349262 9.015130 25 6 0 1.326686 5.924085 8.173675 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968385 28 6 0 1.294977 9.718860 0.653793 29 6 0 0.327564 10.500704 0.041344 30 6 0 -0.791198 10.863459 0.784796 31 6 0 -0.900687 10.436256 2.098349 32 1 0 3.989774 11.868478 6.118717 33 1 0 0.834742 12.611514 3.507621 34 1 0 0.911037 7.992845 5.326940 35 1 0 -2.211546 8.973727 4.140463 36 1 0 -2.733153 7.070301 8.958604 37 1 0 -1.019389 6.782799 10.485358 38 1 0 0.631886 5.746162 11.981246 39 1 0 3.191851 4.952018 8.611902 40 1 0 1.515550 5.972971 7.107180 41 1 0 1.958835 8.682244 2.414586 42 1 0 0.449149 10.815766 -0.988879 43 1 0 -1.580377 11.473010 0.358544 44 1 0 -0.939874 11.090007 4.828556 45 1 0 -0.258181 10.114527 6.141989 46 1 0 -0.481612 6.497545 3.633676 47 1 0 -2.257025 6.511271 3.636148 48 1 0 -1.367284 7.422574 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246252 4.793737 0.000000 5 N 5.442847 3.895248 5.611644 2.846696 0.000000 6 N 5.923757 5.196458 6.217135 3.090224 1.350354 7 N 7.629522 5.347568 5.672914 4.499321 2.192085 8 N 2.556217 5.270191 7.411988 2.767270 4.377570 9 N 9.350106 12.702323 13.158468 9.022383 10.172399 10 C 7.206468 5.860757 6.200116 4.067718 2.082461 11 C 6.598677 4.038832 5.264146 3.809647 1.346250 12 C 4.088242 3.016996 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716195 3.810428 5.599015 2.960092 5.057618 16 C 1.738016 4.231369 7.163480 2.935199 4.263672 17 C 1.715054 6.341179 9.529457 4.983078 5.920580 18 C 2.543572 6.356376 8.781548 4.079588 5.339300 19 C 8.190032 11.585161 12.257489 7.987351 9.171817 20 C 3.983391 7.641378 9.480795 4.757584 6.050834 21 C 4.700281 8.732050 10.837193 6.080029 7.044095 22 C 6.074745 9.958454 11.634606 6.967571 7.955090 23 C 6.765589 10.226712 11.217387 6.773260 8.003441 24 C 6.297204 9.318022 9.912787 5.616401 7.143520 25 C 4.981808 7.997853 8.974263 4.478134 6.119566 26 C 5.266008 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648241 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162538 30 C 6.927192 2.343956 3.609552 4.798194 4.724125 31 C 5.606861 1.355062 4.068234 3.686641 3.691417 32 H 7.989823 6.935886 6.850168 4.793046 3.124562 33 H 6.787558 3.435588 5.061897 4.297447 2.136527 34 H 4.110213 4.783090 5.739213 0.977188 3.230074 35 H 2.843673 2.290843 6.229623 3.356775 4.117444 36 H 2.449403 7.251532 10.609175 6.046983 6.844219 37 H 4.424573 8.741824 11.366368 6.581583 7.293198 38 H 6.771749 10.820532 12.683030 7.988679 8.802950 39 H 7.122530 9.758337 9.752005 5.804455 7.472299 40 H 4.925499 7.378254 7.964818 3.630066 5.623259 41 H 6.562143 4.514155 2.590321 2.248488 3.778747 42 H 8.874428 4.505248 2.596166 5.991644 6.132074 43 H 7.368067 2.555185 4.509546 5.767774 5.454545 44 H 4.155990 2.315405 6.150324 3.361141 2.073026 45 H 3.492622 3.842521 6.773212 2.725881 2.042647 46 H 4.210570 4.652651 5.473501 2.625126 5.183273 47 H 3.465306 4.391187 6.574231 3.943025 5.961785 48 H 4.611166 3.470750 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437861 6.432217 0.000000 9 N 9.180687 11.266009 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951100 0.000000 11 C 2.203915 1.321597 5.668708 11.343279 2.086470 12 C 2.432576 3.602784 3.376640 10.052652 3.471741 13 C 3.301281 4.418382 2.972955 10.017340 4.295528 14 C 4.609170 5.901769 2.478350 10.053093 5.730164 15 C 5.742095 6.940692 3.172762 10.364941 6.788752 16 C 4.705868 6.430172 1.304637 8.894602 5.979293 17 C 6.019012 8.034520 2.306626 7.760896 7.335299 18 C 5.233569 7.363960 1.378587 6.863107 6.539273 19 C 8.245629 10.389566 6.487468 1.163013 9.101156 20 C 5.623013 7.863530 2.462836 5.393642 6.844612 21 C 6.532187 8.787271 3.732538 4.832382 7.708868 22 C 7.258697 9.510346 4.877773 3.510083 8.326678 23 C 7.189269 9.399156 5.090238 2.592327 8.164233 24 C 6.370172 8.537816 4.251958 3.511639 7.347950 25 C 5.536014 7.732289 2.870937 4.834363 6.648150 26 C 4.037251 4.386130 4.430075 11.353619 4.670799 27 C 4.414884 4.498181 5.186819 11.521175 4.799499 28 C 5.503855 5.081555 6.536377 12.835305 5.652960 29 C 6.196281 5.542020 7.211426 13.926232 6.328015 30 C 5.934071 5.447007 6.692510 13.798059 6.230419 31 C 4.923369 4.889162 5.367316 12.578116 5.451626 32 H 2.100731 2.150797 6.350325 9.650683 1.081825 33 H 3.232730 2.148603 6.165633 12.289096 3.146427 34 H 3.241763 5.025676 1.920199 8.168918 4.381444 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887759 8.923057 3.350449 7.716745 8.187721 37 H 6.896479 9.106728 4.073180 5.635865 8.097488 38 H 8.087408 10.319550 5.836201 3.491699 9.123154 39 H 6.634109 8.687577 4.891993 3.494972 7.491792 40 H 5.129374 7.219084 2.524411 5.648661 6.218980 41 H 4.202761 4.560321 4.929564 10.713065 4.599593 42 H 7.145101 6.270096 8.284602 14.927880 7.155434 43 H 6.730299 6.118318 7.453595 14.711012 6.999418 44 H 3.259956 3.959145 4.090246 10.984727 4.117629 45 H 2.517238 4.185974 2.765746 9.229136 3.746816 46 H 5.642992 6.971456 2.991175 9.638868 6.673583 47 H 6.639225 7.929340 3.469875 10.543116 7.748052 48 H 6.090167 6.953727 4.180072 11.327871 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897254 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212310 4.789184 4.818858 3.915598 4.673361 18 C 6.673989 4.387661 4.272270 3.671221 4.347379 19 C 10.380650 8.974895 8.933166 8.921608 9.263519 20 C 7.389529 5.369211 5.285664 4.934194 5.478727 21 C 8.377039 6.411817 6.530864 6.146938 6.769663 22 C 9.257473 7.492605 7.598032 7.345313 7.885370 23 C 9.261818 7.685196 7.633261 7.544548 7.934295 24 C 8.377616 6.841154 6.601969 6.599744 6.872357 25 C 7.400272 5.642008 5.346227 5.237602 5.562118 26 C 3.316564 2.517995 1.524987 2.537873 2.998597 27 C 3.738419 3.586335 2.534190 3.623004 3.665291 28 C 4.405986 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125969 5.096026 30 C 4.381423 4.399277 3.851600 4.424444 4.636972 31 C 3.686111 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221129 6.633466 7.639457 33 H 1.081077 2.860789 3.591895 4.875289 5.920100 34 H 4.387217 2.659586 1.923776 2.478442 3.075064 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130622 5.747295 5.878158 4.951790 5.672471 37 H 8.617687 6.563662 6.822159 6.313204 7.047743 38 H 10.093563 8.353489 8.559687 8.276410 8.864257 39 H 8.628667 7.298804 6.943587 7.075684 7.214170 40 H 6.852805 5.155123 4.629934 4.613451 4.790146 41 H 4.023687 3.825699 2.725091 3.862944 3.818326 42 H 5.547752 6.136479 5.437900 6.176760 6.059785 43 H 5.028740 5.080241 4.700942 5.099463 5.349543 44 H 2.723951 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730558 4.176700 46 H 6.078972 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764506 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297916 6.766873 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992234 8.555867 12.917002 9.551130 30 C 5.874658 8.222254 7.968544 12.737741 9.099772 31 C 4.533178 6.860410 6.616168 11.497046 7.771502 32 H 6.762820 7.931667 7.047680 8.894249 7.142142 33 H 5.733410 7.629111 7.224375 11.296852 8.087428 34 H 2.433856 4.184538 3.169450 7.105949 3.781331 35 H 2.119229 4.263437 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829291 2.742230 2.729808 4.583454 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675855 3.408422 40 H 3.782715 4.034317 2.687010 4.593496 2.152080 41 H 4.889795 7.134984 6.275431 9.765560 6.905903 42 H 7.643512 10.058955 9.632283 13.934539 10.621398 43 H 6.520282 8.783565 8.671075 13.632542 9.877079 44 H 3.385061 5.144565 5.013270 9.890839 6.134804 45 H 2.553283 3.924046 3.538630 8.137544 4.485993 46 H 2.767200 4.798651 4.189572 8.574602 5.085539 47 H 2.690895 4.482728 4.394984 9.433023 5.580774 48 H 3.436289 5.707283 5.403940 10.242491 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039564 9.081601 9.037362 7.929037 6.717921 27 C 8.704115 9.612668 9.368725 8.147023 7.061723 28 C 10.087424 10.996188 10.727834 9.484152 8.423179 29 C 10.850231 11.858675 11.716589 10.527370 9.385014 30 C 10.333486 11.441873 11.462634 10.367934 9.136650 31 C 8.979492 10.111667 10.193814 9.151514 7.888629 32 H 7.913718 8.364062 8.099014 7.338883 6.830132 33 H 9.102873 10.067579 10.128238 9.226201 8.169197 34 H 5.111069 6.005545 5.852685 4.735869 3.543506 35 H 6.804322 8.074475 8.403944 7.546633 6.171402 36 H 2.932413 4.252805 5.275470 5.287845 4.290946 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255295 9.049232 8.674144 7.400715 6.416709 42 H 11.927481 12.924908 12.753910 11.544067 10.423579 43 H 11.064545 12.225135 12.328828 11.279847 10.015880 44 H 7.099235 8.258187 8.572061 7.795136 6.558495 45 H 5.426102 6.528206 6.829020 6.110360 4.919283 46 H 6.442521 7.429533 7.308336 6.150651 4.920405 47 H 6.778744 7.934585 8.089216 7.123597 5.811791 48 H 7.832749 8.935562 8.935737 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641969 5.633952 6.461284 7.226137 7.233151 33 H 3.159575 3.675726 4.089450 4.089966 3.621209 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342179 9.147969 10.518384 11.167566 10.526384 38 H 10.059772 10.636403 12.022197 12.855331 12.392432 39 H 8.152415 8.185664 9.468496 10.604080 10.586473 40 H 5.899038 6.126379 7.465022 8.475714 8.319285 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987091 4.052829 45 H 3.462660 4.491469 5.717443 6.140855 5.435487 46 H 3.324068 3.654137 4.734220 5.439200 5.222372 47 H 4.008190 4.727354 5.639130 5.959723 5.405590 48 H 2.666692 3.192152 3.927896 4.235059 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119217 4.162229 0.000000 34 H 4.435809 5.012591 4.964660 0.000000 35 H 2.833296 7.123864 4.786842 3.481434 0.000000 36 H 7.858160 8.734141 8.552668 5.226872 5.206687 37 H 9.148976 8.367999 9.279037 5.639152 6.817558 38 H 11.046149 9.117423 10.907636 7.028891 8.943163 39 H 9.447334 7.395274 9.501449 5.023915 8.084838 40 H 7.130744 6.469610 7.582255 2.759454 5.630027 41 H 3.369485 5.291256 4.230541 3.170954 4.522796 42 H 3.390732 8.010128 4.857150 6.933382 6.064862 43 H 2.136296 8.022629 4.128642 6.557717 4.576866 44 H 2.807661 5.154800 2.684980 3.642344 2.563057 45 H 4.106988 4.595869 3.790689 2.555956 3.020458 46 H 4.248093 7.417253 6.255342 2.653777 3.062839 47 H 4.428317 8.595657 6.840213 3.884643 2.513980 48 H 3.064999 7.890092 5.743616 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313141 0.000000 38 H 4.713088 2.457439 0.000000 39 H 6.301825 4.959450 4.305411 0.000000 40 H 4.762708 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809941 10.094669 7.337686 5.436644 42 H 11.095403 12.250695 13.926895 11.579333 9.494001 43 H 9.730045 11.174308 13.144508 11.550559 9.240092 44 H 6.035825 7.110399 9.065764 8.310221 6.115987 45 H 4.829711 5.526726 7.346547 6.682416 4.607625 46 H 5.809676 6.878671 8.454962 6.376968 4.040924 47 H 5.372871 6.965425 8.864076 7.541859 5.154624 48 H 6.703385 8.112801 9.924999 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475163 5.987249 4.531881 0.000000 45 H 4.567288 7.200093 6.086207 1.772392 0.000000 46 H 3.494978 6.393854 6.057147 4.767436 4.407279 47 H 4.896816 6.873350 5.984931 4.911369 4.822662 48 H 3.556673 5.131637 4.543203 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497281215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000016 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3144 1656. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2745. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 0.000000082 -0.000000142 2 9 0.000000226 0.000000687 0.000000387 3 9 0.000000137 0.000000803 0.000000139 4 8 -0.000000009 0.000000084 -0.000000037 5 7 0.000000221 0.000000001 0.000000601 6 7 0.000000226 -0.000000229 0.000000310 7 7 0.000000434 0.000000031 0.000000765 8 7 -0.000000271 -0.000000006 -0.000000340 9 7 -0.000000463 -0.000001451 -0.000000776 10 6 0.000000285 -0.000000329 0.000000669 11 6 0.000000269 0.000000004 0.000000666 12 6 0.000000210 0.000000104 0.000000339 13 6 0.000000058 0.000000321 0.000000072 14 6 -0.000000027 0.000000311 0.000000008 15 6 -0.000000101 0.000000522 -0.000000229 16 6 0.000000097 -0.000000008 -0.000000096 17 6 -0.000000189 -0.000000224 -0.000000203 18 6 -0.000000051 -0.000000344 -0.000000299 19 6 -0.000000333 -0.000001296 -0.000000626 20 6 -0.000000196 -0.000000568 -0.000000317 21 6 -0.000000244 -0.000000764 -0.000000437 22 6 -0.000000270 -0.000001006 -0.000000504 23 6 -0.000000325 -0.000001035 -0.000000524 24 6 -0.000000329 -0.000000808 -0.000000572 25 6 -0.000000282 -0.000000556 -0.000000490 26 6 0.000000142 0.000000511 0.000000167 27 6 0.000000040 0.000000556 0.000000193 28 6 0.000000124 0.000000753 0.000000257 29 6 0.000000233 0.000000982 0.000000323 30 6 0.000000209 0.000000935 0.000000457 31 6 0.000000233 0.000000669 0.000000334 32 1 0.000000303 -0.000000428 0.000000616 33 1 0.000000368 0.000000333 0.000000716 34 1 -0.000000024 -0.000000038 -0.000000053 35 1 0.000000060 0.000000466 0.000000055 36 1 -0.000000164 -0.000000362 -0.000000241 37 1 -0.000000176 -0.000000761 -0.000000319 38 1 -0.000000283 -0.000001178 -0.000000476 39 1 -0.000000333 -0.000000837 -0.000000619 40 1 -0.000000245 -0.000000416 -0.000000438 41 1 0.000000030 0.000000408 0.000000033 42 1 0.000000254 0.000001143 0.000000400 43 1 0.000000293 0.000001087 0.000000505 44 1 0.000000233 0.000000231 0.000000439 45 1 0.000000132 -0.000000044 0.000000259 46 1 -0.000000187 0.000000416 -0.000000377 47 1 -0.000000161 0.000000551 -0.000000387 48 1 -0.000000075 0.000000696 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001451 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000029 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 5.64D-11 DEPred=-2.97D-12 R=-1.90D+01 Trust test=-1.90D+01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.57617026D-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= 2.25815735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 -0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00001 0.00001 -1.56632 D15 2.57043 0.00000 0.00000 0.00001 0.00001 2.57044 D16 0.53113 0.00000 0.00000 0.00001 0.00001 0.53114 D17 1.54005 0.00000 0.00000 0.00001 0.00001 1.54006 D18 -0.60637 0.00000 0.00000 0.00001 0.00001 -0.60636 D19 -2.64567 0.00000 0.00000 0.00001 0.00001 -2.64566 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 0.00000 0.00000 0.00000 0.00000 0.91814 D31 3.03379 -0.00000 0.00000 0.00000 0.00000 3.03379 D32 -1.13545 0.00000 0.00000 0.00000 0.00000 -1.13545 D33 3.04830 0.00000 0.00000 -0.00000 -0.00000 3.04830 D34 -1.11923 -0.00000 0.00000 -0.00000 -0.00000 -1.11923 D35 0.99471 0.00000 0.00000 -0.00000 -0.00000 0.99471 D36 -1.14767 -0.00000 0.00000 -0.00000 -0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 -0.00000 -0.00000 0.96798 D38 3.08193 0.00000 0.00000 -0.00000 -0.00000 3.08193 D39 -1.05376 -0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 0.00000 0.00000 1.01135 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 -0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00000 -0.00000 2.36132 D64 -0.80828 -0.00000 0.00000 0.00000 0.00000 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00000 -0.00000 -1.77117 D66 1.34241 0.00000 0.00000 0.00000 0.00000 1.34241 D67 0.30103 -0.00000 0.00000 -0.00000 -0.00000 0.30103 D68 -2.86858 0.00000 0.00000 0.00000 0.00000 -2.86858 D69 -0.01285 0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02292 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86904 -0.00000 0.00000 -0.00002 -0.00002 2.86902 D74 -0.27414 -0.00000 0.00000 -0.00002 -0.00002 -0.27417 D75 -0.28887 -0.00000 0.00000 -0.00002 -0.00002 -0.28889 D76 2.85113 -0.00000 0.00000 -0.00002 -0.00002 2.85111 D77 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11181 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 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0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.546465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977459 6.695194 2 9 0 -2.003128 10.812769 2.790485 3 9 0 2.382341 9.359624 -0.049468 4 8 0 1.084526 8.430850 4.470816 5 7 0 1.112611 11.208232 5.094555 6 7 0 2.114124 10.936092 5.958480 7 7 0 2.699028 12.629226 4.575618 8 7 0 -0.487529 7.380556 6.491534 9 7 0 3.764025 4.202907 11.977355 10 6 0 3.038408 11.812928 5.606699 11 6 0 1.479350 12.215168 4.279712 12 6 0 -0.110890 10.438683 5.110348 13 6 0 -0.054232 9.196517 4.177879 14 6 0 -1.351268 8.341291 4.376550 15 6 0 -1.364429 7.115301 3.453918 16 6 0 -1.472845 7.893715 5.807503 17 6 0 -2.182968 7.278223 8.052155 18 6 0 -0.862869 7.032148 7.771468 19 6 0 2.980637 4.685583 11.266069 20 6 0 0.124826 6.437176 8.682564 21 6 0 -0.109505 6.367921 10.064137 22 6 0 0.820643 5.792479 10.914129 23 6 0 2.016765 5.277914 10.392551 24 6 0 2.266450 5.349241 9.015127 25 6 0 1.326675 5.924062 8.173670 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183172 9.291832 1.968385 28 6 0 1.294980 9.718866 0.653795 29 6 0 0.327568 10.500711 0.041347 30 6 0 -0.791196 10.863462 0.784798 31 6 0 -0.900686 10.436256 2.098350 32 1 0 3.989774 11.868470 6.118716 33 1 0 0.834729 12.611527 3.507642 34 1 0 0.911037 7.992841 5.326938 35 1 0 -2.211546 8.973723 4.140459 36 1 0 -2.733153 7.070296 8.958601 37 1 0 -1.019369 6.782845 10.485359 38 1 0 0.631907 5.746211 11.981251 39 1 0 3.191832 4.951979 8.611897 40 1 0 1.515531 5.972928 7.107173 41 1 0 1.958837 8.682247 2.414587 42 1 0 0.449154 10.815775 -0.988876 43 1 0 -1.580375 11.473013 0.358546 44 1 0 -0.939876 11.090001 4.828557 45 1 0 -0.258185 10.114519 6.141990 46 1 0 -0.481610 6.497543 3.633670 47 1 0 -2.257023 6.511267 3.636140 48 1 0 -1.367282 7.422573 2.405303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642178 4.246252 4.793737 0.000000 5 N 5.442845 3.895248 5.611643 2.846698 0.000000 6 N 5.923758 5.196457 6.217125 3.090219 1.350354 7 N 7.629520 5.347568 5.672919 4.499328 2.192085 8 N 2.556217 5.270189 7.411988 2.767269 4.377568 9 N 9.350106 12.702319 13.158467 9.022380 10.172389 10 C 7.206468 5.860756 6.200109 4.067718 2.082461 11 C 6.598674 4.038833 5.264155 3.809655 1.346250 12 C 4.088240 3.016997 5.831318 2.422688 1.445478 13 C 4.036572 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879326 2.439262 3.847802 15 C 3.716197 3.810427 5.599017 2.960090 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263672 17 C 1.715054 6.341177 9.529458 4.983077 5.920575 18 C 2.543572 6.356374 8.781548 4.079586 5.339294 19 C 8.190032 11.585157 12.257488 7.987348 9.171808 20 C 3.983391 7.641374 9.480795 4.757582 6.050827 21 C 4.700281 8.732038 10.837186 6.080019 7.044070 22 C 6.074745 9.958443 11.634599 6.967562 7.955065 23 C 6.765588 10.226708 11.217387 6.773258 8.003432 24 C 6.297202 9.318026 9.912794 5.616407 7.143529 25 C 4.981807 7.997858 8.974270 4.478142 6.119577 26 C 5.266008 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648241 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840895 3.617635 2.352110 4.947475 5.162537 30 C 6.927192 2.343956 3.609552 4.798194 4.724124 31 C 5.606861 1.355062 4.068234 3.686640 3.691417 32 H 7.989824 6.935885 6.850157 4.793044 3.124563 33 H 6.787554 3.435590 5.061917 4.297459 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230073 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449404 7.251531 10.609176 6.046982 6.844214 37 H 4.424573 8.741805 11.366354 6.581567 7.293158 38 H 6.771749 10.820517 12.683019 7.988666 8.802916 39 H 7.122529 9.758346 9.752018 5.804467 7.472320 40 H 4.925497 7.378267 7.964834 3.630086 5.623289 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874429 4.505248 2.596166 5.991644 6.132073 43 H 7.368067 2.555185 4.509547 5.767774 5.454545 44 H 4.155989 2.315405 6.150322 3.361141 2.073025 45 H 3.492620 3.842521 6.773212 2.725883 2.042647 46 H 4.210572 4.652650 5.473503 2.625124 5.183273 47 H 3.465309 4.391187 6.574234 3.943024 5.961786 48 H 4.611168 3.470749 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432217 0.000000 9 N 9.180675 11.266001 7.633308 0.000000 10 C 1.321700 1.358179 5.732458 9.951090 0.000000 11 C 2.203915 1.321597 5.668708 11.343270 2.086470 12 C 2.432577 3.602784 3.376637 10.052644 3.471741 13 C 3.301277 4.418385 2.972954 10.017337 4.295527 14 C 4.609168 5.901771 2.478349 10.053093 5.730164 15 C 5.742091 6.940696 3.172763 10.364944 6.788751 16 C 4.705868 6.430173 1.304637 8.894602 5.979293 17 C 6.019010 8.034515 2.306626 7.760895 7.335296 18 C 5.233564 7.363956 1.378587 6.863107 6.539270 19 C 8.245617 10.389557 6.487468 1.163013 9.101146 20 C 5.623005 7.863524 2.462836 5.393642 6.844605 21 C 6.532161 8.787243 3.732536 4.832383 7.708840 22 C 7.258671 9.510318 4.877771 3.510083 8.326650 23 C 7.189259 9.399148 5.090238 2.592328 8.164223 24 C 6.370180 8.537830 4.251960 3.511639 7.347962 25 C 5.536026 7.732305 2.870939 4.834363 6.648166 26 C 4.037246 4.386133 4.430074 11.353616 4.670796 27 C 4.414875 4.498186 5.186819 11.521173 4.799495 28 C 5.503846 5.081559 6.536377 12.835303 5.652955 29 C 6.196274 5.542023 7.211426 13.926230 6.328010 30 C 5.934067 5.447009 6.692509 13.798057 6.230416 31 C 4.923366 4.889164 5.367315 12.578113 5.451624 32 H 2.100731 2.150797 6.350324 9.650672 1.081825 33 H 3.232730 2.148603 6.165633 12.289089 3.146427 34 H 3.241757 5.025680 1.920199 8.168916 4.381442 35 H 5.086012 6.137247 3.322344 10.949204 6.145971 36 H 6.887757 8.923050 3.350449 7.716742 8.187718 37 H 6.896439 9.106684 4.073175 5.635866 8.097445 38 H 8.087372 10.319509 5.836198 3.491699 9.123114 39 H 6.634130 8.687607 4.891996 3.494971 7.491820 40 H 5.129405 7.219122 2.524416 5.648661 6.219017 41 H 4.202750 4.560327 4.929564 10.713063 4.599588 42 H 7.145093 6.270098 8.284602 14.927878 7.155428 43 H 6.730295 6.118318 7.453594 14.711009 6.999415 44 H 3.259958 3.959143 4.090244 10.984719 4.117629 45 H 2.517242 4.185974 2.765743 9.229128 3.746819 46 H 5.642987 6.971460 2.991176 9.638872 6.673581 47 H 6.639222 7.929343 3.469877 10.543121 7.748051 48 H 6.090162 6.953731 4.180073 11.327874 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387403 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897259 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212304 4.789180 4.818856 3.915599 4.673364 18 C 6.673984 4.387655 4.272267 3.671221 4.347381 19 C 10.380641 8.974888 8.933162 8.921608 9.263522 20 C 7.389523 5.369204 5.285661 4.934194 5.478730 21 C 8.377013 6.411796 6.530853 6.146935 6.769668 22 C 9.257447 7.492586 7.598022 7.345310 7.885376 23 C 9.261810 7.685189 7.633257 7.544547 7.934298 24 C 8.377628 6.841160 6.601974 6.599746 6.872358 25 C 7.400287 5.642016 5.346233 5.237604 5.562118 26 C 3.316571 2.517995 1.524987 2.537874 2.998597 27 C 3.738428 3.586334 2.534189 3.623005 3.665292 28 C 4.405995 4.728157 3.809514 4.770665 4.657435 29 C 4.714839 5.088307 4.354032 5.125970 5.096028 30 C 4.381428 4.399277 3.851600 4.424444 4.636972 31 C 3.686115 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458312 5.221127 6.633466 7.639455 33 H 1.081077 2.860788 3.591902 4.875294 5.920108 34 H 4.387222 2.659585 1.923777 2.478443 3.075066 35 H 4.914171 2.738531 2.169111 1.093521 2.154688 36 H 8.130615 5.747291 5.878157 4.951790 5.672474 37 H 8.617645 6.563630 6.822141 6.313198 7.047749 38 H 10.093526 8.353463 8.559673 8.276406 8.864264 39 H 8.628694 7.298818 6.943598 7.075688 7.214169 40 H 6.852839 5.155145 4.629950 4.613456 4.790142 41 H 4.023696 3.825698 2.725091 3.862945 3.818328 42 H 5.547758 6.136479 5.437900 6.176761 6.059786 43 H 5.028742 5.080241 4.700942 5.099463 5.349544 44 H 2.723947 1.091256 2.189299 2.815841 4.227070 45 H 3.301490 1.091359 2.177626 2.730558 4.176700 46 H 6.078978 4.224997 2.786265 2.169696 1.092385 47 H 6.849026 4.712089 3.515158 2.172001 1.093063 48 H 5.880960 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207345 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161201 3.763790 2.486709 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297914 6.766870 27 C 4.873190 7.238630 6.555015 10.530686 7.372202 28 C 6.128029 8.531623 7.907973 11.865738 8.752136 29 C 6.579246 8.992233 8.555866 12.917000 9.551129 30 C 5.874658 8.222253 7.968542 12.737738 9.099770 31 C 4.533178 6.860409 6.616166 11.497043 7.771499 32 H 6.762820 7.931665 7.047677 8.894238 7.142136 33 H 5.733411 7.629104 7.224370 11.296845 8.087422 34 H 2.433858 4.184538 3.169449 7.105947 3.781329 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492250 1.080547 2.215559 6.607470 2.940251 37 H 4.829287 2.742234 2.729807 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408422 40 H 3.782718 4.034313 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275431 9.765559 6.905902 42 H 7.643512 10.058955 9.632282 13.934538 10.621397 43 H 6.520282 8.783564 8.671074 13.632539 9.877077 44 H 3.385061 5.144562 5.013266 9.890832 6.134798 45 H 2.553283 3.924041 3.538624 8.137537 4.485986 46 H 2.767200 4.798655 4.189575 8.574607 5.085543 47 H 2.690895 4.482732 4.394988 9.433028 5.580779 48 H 3.436289 5.707286 5.403942 10.242494 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039553 9.081591 9.037359 7.929042 6.717927 27 C 8.704106 9.612660 9.368724 8.147029 7.061730 28 C 10.087415 10.996180 10.727833 9.484158 8.423186 29 C 10.850222 11.858666 11.716588 10.527376 9.385021 30 C 10.333476 11.441864 11.462631 10.367938 9.136656 31 C 8.979481 10.111657 10.193811 9.151518 7.888634 32 H 7.913689 8.364033 8.099004 7.338896 6.830148 33 H 9.102847 10.067555 10.128231 9.226213 8.169211 34 H 5.111059 6.005536 5.852683 4.735874 3.543513 35 H 6.804317 8.074471 8.403943 7.546635 6.171404 36 H 2.932417 4.252807 5.275468 5.287840 4.290940 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255287 9.049224 8.674143 7.400722 6.416717 42 H 11.927472 12.924900 12.753908 11.544073 10.423586 43 H 11.064534 12.225125 12.328825 11.279851 10.015886 44 H 7.099215 8.258169 8.572054 7.795141 6.558503 45 H 5.426080 6.528186 6.829013 6.110366 4.919292 46 H 6.442528 7.429540 7.308341 6.150652 4.920405 47 H 6.778755 7.934595 8.089221 7.123595 5.811788 48 H 7.832753 8.935566 8.935740 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641965 5.633944 6.461276 7.226129 7.233146 33 H 3.159588 3.675744 4.089469 4.089982 3.621221 34 H 3.196342 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342162 9.147953 10.518369 11.167550 10.526366 38 H 10.059758 10.636390 12.022184 12.855318 12.392418 39 H 8.152427 8.185676 9.468508 10.604092 10.586483 40 H 5.899053 6.126396 7.465037 8.475728 8.319299 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987089 4.052828 45 H 3.462660 4.491469 5.717442 6.140855 5.435487 46 H 3.324068 3.654138 4.734221 5.439201 5.222372 47 H 4.008190 4.727356 5.639131 5.959724 5.405590 48 H 2.666692 3.192153 3.927898 4.235061 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119227 4.162229 0.000000 34 H 4.435809 5.012588 4.964667 0.000000 35 H 2.833296 7.123864 4.786843 3.481435 0.000000 36 H 7.858159 8.734138 8.552659 5.226872 5.206688 37 H 9.148958 8.367955 9.278995 5.639137 6.817550 38 H 11.046135 9.117381 10.907600 7.028879 8.943158 39 H 9.447344 7.395304 9.501475 5.023925 8.084843 40 H 7.130758 6.469648 7.582289 2.759474 5.630032 41 H 3.369485 5.291247 4.230558 3.170955 4.522797 42 H 3.390732 8.010120 4.857166 6.933383 6.064862 43 H 2.136296 8.022625 4.128649 6.557717 4.576865 44 H 2.807660 5.154801 2.684973 3.642344 2.563056 45 H 4.106988 4.595872 3.790686 2.555956 3.020457 46 H 4.248093 7.417250 6.255352 2.653778 3.062839 47 H 4.428317 8.595655 6.840220 3.884645 2.513980 48 H 3.064999 7.890088 5.743626 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313153 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301819 4.959450 4.305411 0.000000 40 H 4.762700 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809927 10.094657 7.337699 5.436662 42 H 11.095403 12.250680 13.926882 11.579345 9.494015 43 H 9.730044 11.174290 13.144494 11.550570 9.240105 44 H 6.035821 7.110368 9.065739 8.310234 6.116008 45 H 4.829706 5.526691 7.346519 6.682431 4.607648 46 H 5.809680 6.878679 8.454971 6.376966 4.040918 47 H 5.372876 6.965439 8.864090 7.541854 5.154613 48 H 6.703388 8.112805 9.925004 8.087717 5.702601 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987247 4.531880 0.000000 45 H 4.567288 7.200092 6.086207 1.772392 0.000000 46 H 3.494979 6.393854 6.057146 4.767435 4.407279 47 H 4.896818 6.873351 5.984932 4.911369 4.822662 48 H 3.556675 5.131638 4.543203 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498531978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000022 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3254 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 0.000000051 -0.000000067 2 9 0.000000205 0.000000686 0.000000410 3 9 0.000000073 0.000000798 0.000000208 4 8 0.000000030 0.000000156 0.000000003 5 7 0.000000240 -0.000000002 0.000000329 6 7 0.000000213 -0.000000292 0.000000669 7 7 0.000000265 -0.000000206 0.000000755 8 7 0.000000188 -0.000000275 -0.000000023 9 7 -0.000000382 -0.000001496 -0.000000702 10 6 0.000000310 -0.000000134 0.000000471 11 6 0.000000484 0.000000288 0.000000639 12 6 0.000000114 0.000000097 0.000000314 13 6 0.000000087 0.000000145 0.000000185 14 6 0.000000025 0.000000365 -0.000000131 15 6 -0.000000126 0.000000512 -0.000000306 16 6 -0.000000375 0.000000271 -0.000000184 17 6 -0.000000043 -0.000000251 -0.000000301 18 6 -0.000000338 -0.000000256 -0.000000195 19 6 -0.000000486 -0.000001211 -0.000000754 20 6 -0.000000218 -0.000000539 -0.000000466 21 6 -0.000000199 -0.000000806 -0.000000306 22 6 -0.000000294 -0.000001027 -0.000000465 23 6 -0.000000282 -0.000001048 -0.000000607 24 6 -0.000000269 -0.000000818 -0.000000486 25 6 -0.000000217 -0.000000584 -0.000000417 26 6 0.000000085 0.000000508 0.000000253 27 6 0.000000191 0.000000528 0.000000057 28 6 0.000000148 0.000000817 0.000000147 29 6 0.000000203 0.000000933 0.000000406 30 6 0.000000289 0.000000933 0.000000346 31 6 0.000000118 0.000000789 0.000000294 32 1 0.000000266 -0.000000469 0.000000631 33 1 0.000000389 0.000000264 0.000000768 34 1 -0.000000089 -0.000000020 -0.000000121 35 1 0.000000033 0.000000469 0.000000070 36 1 -0.000000138 -0.000000329 -0.000000367 37 1 -0.000000207 -0.000000803 -0.000000320 38 1 -0.000000309 -0.000001206 -0.000000522 39 1 -0.000000355 -0.000000784 -0.000000620 40 1 -0.000000219 -0.000000379 -0.000000468 41 1 0.000000047 0.000000381 0.000000055 42 1 0.000000240 0.000001136 0.000000433 43 1 0.000000313 0.000001069 0.000000523 44 1 0.000000219 0.000000229 0.000000469 45 1 0.000000143 -0.000000119 0.000000324 46 1 -0.000000132 0.000000370 -0.000000352 47 1 -0.000000174 0.000000562 -0.000000364 48 1 -0.000000078 0.000000700 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000045 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -5.09D-11 DEPred=-5.55D-12 R= 9.18D+00 Trust test= 9.18D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.33845831D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 -0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 -0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00001 0.00001 1.26631 D6 -0.83813 -0.00000 0.00000 0.00001 0.00001 -0.83813 D7 -2.93648 0.00000 0.00000 0.00001 0.00001 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 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0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.150973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977470 6.695200 2 9 0 -2.003127 10.812773 2.790485 3 9 0 2.382334 9.359610 -0.049472 4 8 0 1.084527 8.430857 4.470819 5 7 0 1.112615 11.208238 5.094549 6 7 0 2.114122 10.936108 5.958484 7 7 0 2.699039 12.629219 4.575600 8 7 0 -0.487528 7.380563 6.491540 9 7 0 3.764022 4.202894 11.977353 10 6 0 3.038411 11.812935 5.606695 11 6 0 1.479362 12.215161 4.279692 12 6 0 -0.110887 10.438691 5.110346 13 6 0 -0.054231 9.196522 4.177881 14 6 0 -1.351267 8.341298 4.376555 15 6 0 -1.364431 7.115305 3.453926 16 6 0 -1.472843 7.893725 5.807510 17 6 0 -2.182967 7.278230 8.052160 18 6 0 -0.862869 7.032152 7.771473 19 6 0 2.980635 4.685572 11.266068 20 6 0 0.124825 6.437176 8.682568 21 6 0 -0.109522 6.367884 10.064136 22 6 0 0.820625 5.792438 10.914126 23 6 0 2.016763 5.277907 10.392551 24 6 0 2.266465 5.349271 9.015132 25 6 0 1.326690 5.924095 8.173677 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183168 9.291828 1.968384 28 6 0 1.294975 9.718857 0.653792 29 6 0 0.327563 10.500702 0.041343 30 6 0 -0.791199 10.863458 0.784796 31 6 0 -0.900687 10.436256 2.098349 32 1 0 3.989774 11.868482 6.118717 33 1 0 0.834747 12.611510 3.507613 34 1 0 0.911037 7.992846 5.326940 35 1 0 -2.211545 8.973729 4.140464 36 1 0 -2.733153 7.070304 8.958605 37 1 0 -1.019399 6.782779 10.485357 38 1 0 0.631876 5.746140 11.981244 39 1 0 3.191859 4.952035 8.611904 40 1 0 1.515559 5.972989 7.107183 41 1 0 1.958834 8.682242 2.414586 42 1 0 0.449147 10.815762 -0.988880 43 1 0 -1.580377 11.473009 0.358543 44 1 0 -0.939874 11.090009 4.828556 45 1 0 -0.258179 10.114529 6.141989 46 1 0 -0.481613 6.497546 3.633679 47 1 0 -2.257025 6.511272 3.636151 48 1 0 -1.367284 7.422574 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246252 4.793737 0.000000 5 N 5.442847 3.895247 5.611645 2.846695 0.000000 6 N 5.923757 5.196458 6.217139 3.090226 1.350354 7 N 7.629522 5.347568 5.672912 4.499319 2.192085 8 N 2.556217 5.270191 7.411988 2.767270 4.377572 9 N 9.350107 12.702325 13.158468 9.022384 10.172403 10 C 7.206468 5.860757 6.200118 4.067718 2.082461 11 C 6.598677 4.038831 5.264143 3.809644 1.346250 12 C 4.088242 3.016996 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716195 3.810428 5.599013 2.960092 5.057618 16 C 1.738015 4.231369 7.163480 2.935199 4.263672 17 C 1.715054 6.341180 9.529457 4.983078 5.920581 18 C 2.543572 6.356377 8.781548 4.079588 5.339302 19 C 8.190033 11.585162 12.257489 7.987351 9.171822 20 C 3.983391 7.641379 9.480796 4.757585 6.050838 21 C 4.700281 8.732055 10.837197 6.080033 7.044107 22 C 6.074745 9.958458 11.634609 6.967575 7.955101 23 C 6.765589 10.226714 11.217388 6.773261 8.003446 24 C 6.297204 9.318020 9.912784 5.616398 7.143517 25 C 4.981809 7.997851 8.974259 4.478131 6.119561 26 C 5.266008 2.375624 3.626511 2.358306 3.022819 27 C 6.424584 3.625135 2.348262 2.648241 3.667494 28 C 7.594473 4.079165 1.343870 4.033972 4.687412 29 C 7.840894 3.617635 2.352110 4.947475 5.162538 30 C 6.927192 2.343956 3.609552 4.798194 4.724124 31 C 5.606861 1.355062 4.068234 3.686641 3.691417 32 H 7.989823 6.935886 6.850172 4.793047 3.124562 33 H 6.787559 3.435586 5.061890 4.297443 2.136527 34 H 4.110212 4.783090 5.739213 0.977187 3.230075 35 H 2.843673 2.290844 6.229622 3.356775 4.117444 36 H 2.449403 7.251532 10.609174 6.046983 6.844221 37 H 4.424573 8.741833 11.366375 6.581591 7.293215 38 H 6.771748 10.820539 12.683036 7.988684 8.802965 39 H 7.122531 9.758333 9.751999 5.804449 7.472290 40 H 4.925500 7.378248 7.964811 3.630058 5.623246 41 H 6.562143 4.514155 2.590321 2.248489 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132074 43 H 7.368067 2.555185 4.509546 5.767774 5.454545 44 H 4.155990 2.315405 6.150325 3.361141 2.073027 45 H 3.492623 3.842521 6.773212 2.725880 2.042647 46 H 4.210570 4.652652 5.473500 2.625126 5.183273 47 H 3.465306 4.391188 6.574230 3.943025 5.961785 48 H 4.611166 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437863 6.432217 0.000000 9 N 9.180692 11.266014 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951106 0.000000 11 C 2.203915 1.321597 5.668709 11.343283 2.086470 12 C 2.432576 3.602784 3.376641 10.052655 3.471741 13 C 3.301282 4.418381 2.972956 10.017342 4.295529 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742097 6.940691 3.172762 10.364939 6.788753 16 C 4.705869 6.430172 1.304637 8.894602 5.979293 17 C 6.019013 8.034522 2.306626 7.760896 7.335301 18 C 5.233571 7.363963 1.378587 6.863107 6.539276 19 C 8.245634 10.389570 6.487468 1.163013 9.101162 20 C 5.623017 7.863533 2.462835 5.393642 6.844616 21 C 6.532200 8.787284 3.732540 4.832382 7.708881 22 C 7.258709 9.510359 4.877774 3.510083 8.326691 23 C 7.189274 9.399160 5.090238 2.592327 8.164238 24 C 6.370169 8.537810 4.251957 3.511639 7.347945 25 C 5.536009 7.732282 2.870935 4.834363 6.648144 26 C 4.037253 4.386128 4.430075 11.353620 4.670800 27 C 4.414887 4.498179 5.186819 11.521176 4.799501 28 C 5.503859 5.081553 6.536378 12.835305 5.652962 29 C 6.196284 5.542018 7.211426 13.926232 6.328016 30 C 5.934073 5.447006 6.692511 13.798061 6.230419 31 C 4.923370 4.889161 5.367317 12.578117 5.451627 32 H 2.100731 2.150797 6.350327 9.650690 1.081825 33 H 3.232730 2.148603 6.165633 12.289099 3.146427 34 H 3.241766 5.025676 1.920199 8.168920 4.381445 35 H 5.086012 6.137246 3.322344 10.949205 6.145971 36 H 6.887760 8.923059 3.350449 7.716746 8.187723 37 H 6.896497 9.106749 4.073182 5.635864 8.097508 38 H 8.087425 10.319569 5.836202 3.491699 9.123173 39 H 6.634100 8.687564 4.891991 3.494972 7.491781 40 H 5.129360 7.219067 2.524408 5.648661 6.218964 41 H 4.202766 4.560319 4.929564 10.713065 4.599596 42 H 7.145103 6.270094 8.284602 14.927880 7.155435 43 H 6.730299 6.118317 7.453595 14.711013 6.999418 44 H 3.259956 3.959147 4.090247 10.984729 4.117629 45 H 2.517236 4.185974 2.765747 9.229139 3.746816 46 H 5.642995 6.971454 2.991174 9.638866 6.673584 47 H 6.639226 7.929338 3.469875 10.543114 7.748052 48 H 6.090168 6.953725 4.180072 11.327869 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387397 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897252 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212312 4.789186 4.818858 3.915598 4.673360 18 C 6.673991 4.387662 4.272270 3.671221 4.347378 19 C 10.380654 8.974898 8.933167 8.921608 9.263517 20 C 7.389533 5.369213 5.285665 4.934194 5.478726 21 C 8.377052 6.411826 6.530869 6.146940 6.769661 22 C 9.257484 7.492613 7.598037 7.345314 7.885368 23 C 9.261822 7.685199 7.633262 7.544548 7.934294 24 C 8.377611 6.841152 6.601967 6.599743 6.872357 25 C 7.400266 5.642004 5.346224 5.237600 5.562118 26 C 3.316562 2.517995 1.524988 2.537873 2.998597 27 C 3.738416 3.586335 2.534190 3.623004 3.665290 28 C 4.405983 4.728159 3.809514 4.770664 4.657432 29 C 4.714829 5.088307 4.354032 5.125969 5.096026 30 C 4.381421 4.399277 3.851600 4.424444 4.636972 31 C 3.686109 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221130 6.633467 7.639458 33 H 1.081077 2.860789 3.591892 4.875287 5.920096 34 H 4.387216 2.659586 1.923776 2.478441 3.075063 35 H 4.914169 2.738530 2.169110 1.093521 2.154688 36 H 8.130625 5.747296 5.878158 4.951789 5.672470 37 H 8.617706 6.563676 6.822167 6.313207 7.047740 38 H 10.093580 8.353501 8.559693 8.276412 8.864254 39 H 8.628656 7.298797 6.943582 7.075682 7.214170 40 H 6.852790 5.155112 4.629926 4.613449 4.790148 41 H 4.023684 3.825700 2.725091 3.862943 3.818325 42 H 5.547749 6.136479 5.437900 6.176760 6.059784 43 H 5.028738 5.080241 4.700942 5.099463 5.349544 44 H 2.723953 1.091256 2.189300 2.815842 4.227071 45 H 3.301492 1.091359 2.177626 2.730558 4.176700 46 H 6.078970 4.224998 2.786266 2.169697 1.092385 47 H 6.849021 4.712089 3.515158 2.172001 1.093063 48 H 5.880952 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944254 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758515 10.297917 6.766874 27 C 4.873189 7.238630 6.555017 10.530688 7.372204 28 C 6.128028 8.531623 7.907974 11.865741 8.752138 29 C 6.579245 8.992234 8.555868 12.917003 9.551131 30 C 5.874658 8.222254 7.968545 12.737742 9.099773 31 C 4.533178 6.860411 6.616169 11.497047 7.771503 32 H 6.762820 7.931668 7.047683 8.894255 7.142146 33 H 5.733410 7.629113 7.224377 11.296855 8.087431 34 H 2.433856 4.184538 3.169450 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829293 2.742228 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648683 2.674500 3.408210 39 H 6.186890 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687011 4.593496 2.152080 41 H 4.889795 7.134984 6.275431 9.765561 6.905904 42 H 7.643511 10.058954 9.632283 13.934540 10.621399 43 H 6.520282 8.783565 8.671076 13.632543 9.877080 44 H 3.385061 5.144566 5.013271 9.890842 6.134806 45 H 2.553284 3.924048 3.538632 8.137547 4.485996 46 H 2.767199 4.798650 4.189571 8.574600 5.085537 47 H 2.690895 4.482726 4.394983 9.433021 5.580772 48 H 3.436289 5.707283 5.403940 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081605 9.037363 7.929035 6.717918 27 C 8.704119 9.612672 9.368726 8.147020 7.061720 28 C 10.087428 10.996192 10.727835 9.484149 8.423176 29 C 10.850235 11.858679 11.716590 10.527367 9.385011 30 C 10.333491 11.441877 11.462635 10.367931 9.136648 31 C 8.979497 10.111671 10.193816 9.151511 7.888626 32 H 7.913731 8.364076 8.099020 7.338878 6.830126 33 H 9.102884 10.067590 10.128241 9.226196 8.169191 34 H 5.111073 6.005549 5.852687 4.735867 3.543503 35 H 6.804324 8.074477 8.403945 7.546632 6.171401 36 H 2.932411 4.252805 5.275471 5.287848 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255299 9.049236 8.674144 7.400712 6.416706 42 H 11.927485 12.924912 12.753911 11.544065 10.423577 43 H 11.064550 12.225140 12.328829 11.279845 10.015878 44 H 7.099243 8.258195 8.572064 7.795133 6.558492 45 H 5.426112 6.528214 6.829023 6.110357 4.919279 46 H 6.442518 7.429530 7.308334 6.150651 4.920405 47 H 6.778740 7.934581 8.089214 7.123597 5.811792 48 H 7.832748 8.935560 8.935736 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641971 5.633955 6.461287 7.226139 7.233152 33 H 3.159570 3.675719 4.089443 4.089960 3.621204 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104750 36 H 7.302340 8.314802 9.602633 10.032605 9.217937 37 H 8.342187 9.147976 10.518391 11.167573 10.526391 38 H 10.059778 10.636408 12.022202 12.855337 12.392439 39 H 8.152410 8.185658 9.468490 10.604075 10.586468 40 H 5.899031 6.126372 7.465015 8.475707 8.319279 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462660 4.491469 5.717443 6.140855 5.435487 46 H 3.324068 3.654137 4.734220 5.439200 5.222372 47 H 4.008189 4.727353 5.639129 5.959722 5.405590 48 H 2.666691 3.192151 3.927895 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490859 0.000000 33 H 3.119213 4.162229 0.000000 34 H 4.435809 5.012593 4.964657 0.000000 35 H 2.833296 7.123864 4.786840 3.481433 0.000000 36 H 7.858160 8.734142 8.552671 5.226872 5.206686 37 H 9.148984 8.368019 9.279056 5.639159 6.817562 38 H 11.046156 9.117443 10.907652 7.028896 8.943165 39 H 9.447329 7.395262 9.501438 5.023910 8.084836 40 H 7.130738 6.469594 7.582240 2.759445 5.630024 41 H 3.369485 5.291260 4.230535 3.170954 4.522796 42 H 3.390732 8.010131 4.857144 6.933382 6.064861 43 H 2.136296 8.022630 4.128638 6.557717 4.576866 44 H 2.807661 5.154800 2.684983 3.642345 2.563057 45 H 4.106988 4.595868 3.790691 2.555956 3.020458 46 H 4.248094 7.417255 6.255338 2.653776 3.062839 47 H 4.428317 8.595658 6.840210 3.884642 2.513980 48 H 3.064999 7.890093 5.743611 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809948 10.094674 7.337680 5.436636 42 H 11.095402 12.250703 13.926901 11.579327 9.493995 43 H 9.730045 11.174315 13.144515 11.550555 9.240086 44 H 6.035825 7.110412 9.065775 8.310214 6.115978 45 H 4.829713 5.526741 7.346558 6.682409 4.607613 46 H 5.809675 6.878668 8.454958 6.376968 4.040927 47 H 5.372870 6.965419 8.864071 7.541861 5.154629 48 H 6.703384 8.112799 9.924997 8.087716 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494977 6.393853 6.057147 4.767437 4.407279 47 H 4.896815 6.873349 5.984931 4.911369 4.822662 48 H 3.556672 5.131636 4.543203 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496619373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000033 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 308. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 308. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 725. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000137 0.000000095 -0.000000178 2 9 0.000000271 0.000000673 0.000000358 3 9 0.000000159 0.000000807 0.000000112 4 8 -0.000000018 0.000000069 -0.000000084 5 7 0.000000236 0.000000060 0.000000637 6 7 0.000000193 -0.000000215 0.000000163 7 7 0.000000463 0.000000158 0.000000703 8 7 -0.000000414 0.000000046 -0.000000352 9 7 -0.000000495 -0.000001431 -0.000000806 10 6 0.000000295 -0.000000443 0.000000808 11 6 0.000000134 -0.000000178 0.000000721 12 6 0.000000276 0.000000117 0.000000355 13 6 0.000000052 0.000000474 0.000000049 14 6 -0.000000029 0.000000311 0.000000034 15 6 -0.000000105 0.000000496 -0.000000220 16 6 0.000000227 -0.000000094 -0.000000061 17 6 -0.000000168 -0.000000218 -0.000000224 18 6 0.000000058 -0.000000378 -0.000000329 19 6 -0.000000177 -0.000001395 -0.000000481 20 6 -0.000000197 -0.000000554 -0.000000352 21 6 -0.000000247 -0.000000760 -0.000000491 22 6 -0.000000292 -0.000000992 -0.000000474 23 6 -0.000000425 -0.000000976 -0.000000578 24 6 -0.000000381 -0.000000771 -0.000000712 25 6 -0.000000275 -0.000000572 -0.000000457 26 6 0.000000170 0.000000497 0.000000143 27 6 -0.000000004 0.000000559 0.000000243 28 6 0.000000125 0.000000721 0.000000298 29 6 0.000000239 0.000001006 0.000000288 30 6 0.000000192 0.000000934 0.000000477 31 6 0.000000216 0.000000640 0.000000391 32 1 0.000000344 -0.000000404 0.000000624 33 1 0.000000381 0.000000349 0.000000703 34 1 -0.000000013 -0.000000062 -0.000000001 35 1 0.000000070 0.000000461 0.000000053 36 1 -0.000000179 -0.000000380 -0.000000169 37 1 -0.000000188 -0.000000739 -0.000000311 38 1 -0.000000272 -0.000001176 -0.000000460 39 1 -0.000000326 -0.000000852 -0.000000601 40 1 -0.000000261 -0.000000422 -0.000000414 41 1 0.000000019 0.000000423 0.000000025 42 1 0.000000260 0.000001146 0.000000384 43 1 0.000000281 0.000001094 0.000000502 44 1 0.000000252 0.000000213 0.000000423 45 1 0.000000128 -0.000000012 0.000000233 46 1 -0.000000199 0.000000430 -0.000000381 47 1 -0.000000162 0.000000546 -0.000000391 48 1 -0.000000073 0.000000697 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001431 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000053 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 0.00D+00 DEPred=-1.15D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.33504705D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.443956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977458 6.695193 2 9 0 -2.003129 10.812769 2.790485 3 9 0 2.382342 9.359626 -0.049468 4 8 0 1.084526 8.430850 4.470816 5 7 0 1.112610 11.208231 5.094556 6 7 0 2.114123 10.936091 5.958481 7 7 0 2.699027 12.629226 4.575621 8 7 0 -0.487529 7.380556 6.491533 9 7 0 3.764025 4.202908 11.977355 10 6 0 3.038407 11.812927 5.606701 11 6 0 1.479350 12.215169 4.279714 12 6 0 -0.110890 10.438683 5.110348 13 6 0 -0.054232 9.196517 4.177879 14 6 0 -1.351268 8.341291 4.376549 15 6 0 -1.364429 7.115301 3.453917 16 6 0 -1.472845 7.893714 5.807503 17 6 0 -2.182968 7.278222 8.052154 18 6 0 -0.862869 7.032147 7.771468 19 6 0 2.980638 4.685583 11.266069 20 6 0 0.124826 6.437176 8.682564 21 6 0 -0.109503 6.367926 10.064137 22 6 0 0.820645 5.792484 10.914129 23 6 0 2.016765 5.277914 10.392550 24 6 0 2.266448 5.349237 9.015126 25 6 0 1.326673 5.924058 8.173669 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183172 9.291833 1.968386 28 6 0 1.294981 9.718867 0.653795 29 6 0 0.327568 10.500711 0.041347 30 6 0 -0.791196 10.863462 0.784798 31 6 0 -0.900687 10.436256 2.098349 32 1 0 3.989773 11.868469 6.118719 33 1 0 0.834729 12.611528 3.507644 34 1 0 0.911037 7.992840 5.326938 35 1 0 -2.211546 8.973722 4.140459 36 1 0 -2.733152 7.070295 8.958601 37 1 0 -1.019365 6.782853 10.485360 38 1 0 0.631911 5.746219 11.981251 39 1 0 3.191829 4.951972 8.611895 40 1 0 1.515528 5.972921 7.107171 41 1 0 1.958838 8.682248 2.414587 42 1 0 0.449154 10.815776 -0.988875 43 1 0 -1.580376 11.473013 0.358546 44 1 0 -0.939876 11.090001 4.828556 45 1 0 -0.258186 10.114519 6.141990 46 1 0 -0.481610 6.497543 3.633669 47 1 0 -2.257022 6.511266 3.636139 48 1 0 -1.367282 7.422573 2.405303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642178 4.246252 4.793737 0.000000 5 N 5.442845 3.895249 5.611644 2.846698 0.000000 6 N 5.923757 5.196458 6.217124 3.090218 1.350354 7 N 7.629520 5.347570 5.672920 4.499329 2.192085 8 N 2.556217 5.270189 7.411988 2.767268 4.377567 9 N 9.350106 12.702319 13.158467 9.022380 10.172388 10 C 7.206468 5.860757 6.200109 4.067718 2.082461 11 C 6.598673 4.038834 5.264156 3.809655 1.346250 12 C 4.088240 3.016997 5.831318 2.422688 1.445478 13 C 4.036572 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879326 2.439262 3.847802 15 C 3.716197 3.810426 5.599017 2.960090 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263672 17 C 1.715054 6.341177 9.529458 4.983077 5.920574 18 C 2.543572 6.356373 8.781548 4.079586 5.339293 19 C 8.190032 11.585156 12.257487 7.987348 9.171806 20 C 3.983391 7.641374 9.480795 4.757582 6.050825 21 C 4.700281 8.732037 10.837184 6.080017 7.044065 22 C 6.074745 9.958441 11.634597 6.967560 7.955061 23 C 6.765588 10.226708 11.217386 6.773257 8.003430 24 C 6.297202 9.318026 9.912795 5.616407 7.143530 25 C 4.981807 7.997859 8.974271 4.478143 6.119579 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594475 4.079165 1.343870 4.033971 4.687411 29 C 7.840895 3.617635 2.352110 4.947475 5.162538 30 C 6.927193 2.343956 3.609552 4.798194 4.724125 31 C 5.606861 1.355061 4.068234 3.686640 3.691418 32 H 7.989823 6.935887 6.850158 4.793044 3.124563 33 H 6.787554 3.435591 5.061918 4.297460 2.136527 34 H 4.110214 4.783090 5.739214 0.977188 3.230073 35 H 2.843674 2.290842 6.229624 3.356775 4.117444 36 H 2.449404 7.251531 10.609176 6.046982 6.844213 37 H 4.424573 8.741802 11.366352 6.581564 7.293151 38 H 6.771750 10.820515 12.683017 7.988663 8.802910 39 H 7.122529 9.758348 9.752020 5.804469 7.472323 40 H 4.925496 7.378269 7.964836 3.630089 5.623294 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874429 4.505248 2.596165 5.991644 6.132074 43 H 7.368067 2.555185 4.509547 5.767774 5.454546 44 H 4.155990 2.315405 6.150321 3.361141 2.073025 45 H 3.492619 3.842520 6.773212 2.725884 2.042647 46 H 4.210572 4.652650 5.473502 2.625123 5.183273 47 H 3.465309 4.391186 6.574234 3.943023 5.961786 48 H 4.611168 3.470748 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437856 6.432216 0.000000 9 N 9.180673 11.265998 7.633308 0.000000 10 C 1.321700 1.358179 5.732457 9.951087 0.000000 11 C 2.203915 1.321597 5.668707 11.343269 2.086470 12 C 2.432577 3.602783 3.376636 10.052644 3.471741 13 C 3.301277 4.418386 2.972954 10.017337 4.295527 14 C 4.609168 5.901772 2.478349 10.053093 5.730164 15 C 5.742091 6.940697 3.172763 10.364944 6.788751 16 C 4.705868 6.430173 1.304637 8.894602 5.979293 17 C 6.019008 8.034513 2.306626 7.760895 7.335294 18 C 5.233562 7.363955 1.378587 6.863107 6.539268 19 C 8.245615 10.389555 6.487468 1.163013 9.101143 20 C 5.623003 7.863522 2.462835 5.393642 6.844602 21 C 6.532155 8.787237 3.732535 4.832383 7.708833 22 C 7.258665 9.510313 4.877771 3.510084 8.326644 23 C 7.189256 9.399145 5.090238 2.592328 8.164220 24 C 6.370181 8.537831 4.251960 3.511639 7.347963 25 C 5.536027 7.732307 2.870940 4.834363 6.648167 26 C 4.037246 4.386134 4.430073 11.353615 4.670797 27 C 4.414874 4.498187 5.186819 11.521173 4.799495 28 C 5.503846 5.081561 6.536377 12.835302 5.652955 29 C 6.196274 5.542025 7.211426 13.926229 6.328011 30 C 5.934067 5.447010 6.692509 13.798056 6.230417 31 C 4.923366 4.889165 5.367315 12.578112 5.451625 32 H 2.100731 2.150797 6.350323 9.650669 1.081825 33 H 3.232730 2.148603 6.165633 12.289087 3.146427 34 H 3.241756 5.025680 1.920199 8.168915 4.381442 35 H 5.086011 6.137247 3.322344 10.949204 6.145971 36 H 6.887755 8.923049 3.350449 7.716742 8.187716 37 H 6.896431 9.106675 4.073174 5.635866 8.097436 38 H 8.087365 10.319501 5.836198 3.491699 9.123105 39 H 6.634134 8.687612 4.891997 3.494971 7.491825 40 H 5.129411 7.219128 2.524417 5.648662 6.219022 41 H 4.202750 4.560327 4.929564 10.713063 4.599588 42 H 7.145094 6.270100 8.284602 14.927877 7.155430 43 H 6.730296 6.118320 7.453593 14.711008 6.999417 44 H 3.259959 3.959142 4.090244 10.984719 4.117629 45 H 2.517242 4.185974 2.765743 9.229129 3.746819 46 H 5.642986 6.971461 2.991176 9.638873 6.673581 47 H 6.639221 7.929344 3.469877 10.543122 7.748051 48 H 6.090161 6.953732 4.180073 11.327874 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387404 1.554248 0.000000 14 C 4.798823 2.544809 1.566264 0.000000 15 C 5.897260 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969480 2.522980 1.504239 2.481340 17 C 7.212303 4.789180 4.818856 3.915599 4.673365 18 C 6.673983 4.387655 4.272267 3.671221 4.347381 19 C 10.380640 8.974887 8.933162 8.921607 9.263522 20 C 7.389521 5.369203 5.285660 4.934194 5.478730 21 C 8.377008 6.411793 6.530851 6.146934 6.769669 22 C 9.257442 7.492583 7.598020 7.345310 7.885376 23 C 9.261808 7.685188 7.633257 7.544547 7.934299 24 C 8.377629 6.841161 6.601975 6.599746 6.872357 25 C 7.400288 5.642018 5.346234 5.237604 5.562118 26 C 3.316572 2.517995 1.524987 2.537874 2.998597 27 C 3.738429 3.586334 2.534189 3.623005 3.665292 28 C 4.405996 4.728157 3.809514 4.770665 4.657435 29 C 4.714840 5.088307 4.354032 5.125970 5.096027 30 C 4.381429 4.399277 3.851600 4.424444 4.636972 31 C 3.686117 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458312 5.221127 6.633466 7.639455 33 H 1.081077 2.860788 3.591903 4.875295 5.920109 34 H 4.387222 2.659585 1.923777 2.478443 3.075066 35 H 4.914171 2.738531 2.169111 1.093521 2.154688 36 H 8.130614 5.747290 5.878157 4.951791 5.672475 37 H 8.617637 6.563625 6.822138 6.313197 7.047750 38 H 10.093520 8.353459 8.559670 8.276405 8.864265 39 H 8.628697 7.298821 6.943600 7.075689 7.214168 40 H 6.852845 5.155150 4.629953 4.613457 4.790141 41 H 4.023697 3.825698 2.725091 3.862945 3.818329 42 H 5.547759 6.136479 5.437900 6.176761 6.059786 43 H 5.028744 5.080241 4.700942 5.099463 5.349543 44 H 2.723946 1.091256 2.189299 2.815841 4.227070 45 H 3.301489 1.091359 2.177626 2.730558 4.176700 46 H 6.078978 4.224997 2.786265 2.169696 1.092385 47 H 6.849027 4.712089 3.515158 2.172001 1.093063 48 H 5.880961 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207345 4.270796 1.429315 2.801317 24 C 5.544864 4.944249 3.764505 2.453008 2.425027 25 C 4.161201 3.763789 2.486709 3.719187 1.402391 26 C 3.865350 6.248256 5.758512 10.297913 6.766870 27 C 4.873190 7.238630 6.555015 10.530685 7.372201 28 C 6.128029 8.531623 7.907973 11.865738 8.752136 29 C 6.579246 8.992233 8.555866 12.916999 9.551128 30 C 5.874658 8.222253 7.968542 12.737737 9.099770 31 C 4.533178 6.860409 6.616166 11.497043 7.771499 32 H 6.762820 7.931663 7.047675 8.894235 7.142133 33 H 5.733412 7.629103 7.224370 11.296843 8.087421 34 H 2.433858 4.184537 3.169448 7.105946 3.781328 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492250 1.080547 2.215559 6.607470 2.940251 37 H 4.829286 2.742235 2.729807 4.583455 2.163039 38 H 6.867088 5.070343 4.648683 2.674500 3.408210 39 H 6.186894 5.883298 4.634008 2.675855 3.408421 40 H 3.782718 4.034312 2.687010 4.593497 2.152080 41 H 4.889796 7.134984 6.275431 9.765558 6.905902 42 H 7.643512 10.058954 9.632282 13.934537 10.621396 43 H 6.520281 8.783564 8.671073 13.632538 9.877076 44 H 3.385062 5.144562 5.013266 9.890832 6.134798 45 H 2.553283 3.924040 3.538623 8.137537 4.485985 46 H 2.767200 4.798655 4.189575 8.574607 5.085543 47 H 2.690895 4.482733 4.394989 9.433028 5.580779 48 H 3.436289 5.707286 5.403942 10.242494 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039551 9.081589 9.037358 7.929043 6.717928 27 C 8.704104 9.612658 9.368723 8.147030 7.061731 28 C 10.087413 10.996178 10.727832 9.484158 8.423187 29 C 10.850220 11.858665 11.716587 10.527376 9.385022 30 C 10.333474 11.441862 11.462630 10.367939 9.136657 31 C 8.979479 10.111655 10.193811 9.151519 7.888635 32 H 7.913682 8.364026 8.099001 7.338897 6.830150 33 H 9.102842 10.067551 10.128229 9.226215 8.169213 34 H 5.111057 6.005535 5.852682 4.735874 3.543514 35 H 6.804317 8.074471 8.403943 7.546635 6.171405 36 H 2.932417 4.252807 5.275467 5.287839 4.290939 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874533 39 H 3.874625 3.410169 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255285 9.049223 8.674142 7.400722 6.416718 42 H 11.927470 12.924898 12.753908 11.544074 10.423587 43 H 11.064532 12.225124 12.328824 11.279852 10.015886 44 H 7.099213 8.258167 8.572054 7.795143 6.558505 45 H 5.426077 6.528183 6.829013 6.110368 4.919295 46 H 6.442529 7.429541 7.308341 6.150651 4.920404 47 H 6.778757 7.934597 8.089222 7.123594 5.811787 48 H 7.832754 8.935566 8.935740 7.822562 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633945 6.461276 7.226131 7.233148 33 H 3.159590 3.675745 4.089471 4.089985 3.621223 34 H 3.196343 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342159 9.147950 10.518366 11.167547 10.526363 38 H 10.059756 10.636387 12.022181 12.855315 12.392416 39 H 8.152428 8.185678 9.468510 10.604094 10.586485 40 H 5.899056 6.126398 7.465039 8.475730 8.319301 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929830 4.987089 4.052827 45 H 3.462660 4.491469 5.717443 6.140855 5.435487 46 H 3.324068 3.654138 4.734221 5.439201 5.222371 47 H 4.008190 4.727356 5.639131 5.959724 5.405590 48 H 2.666692 3.192153 3.927898 4.235061 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490856 0.000000 33 H 3.119229 4.162229 0.000000 34 H 4.435809 5.012588 4.964668 0.000000 35 H 2.833296 7.123864 4.786844 3.481435 0.000000 36 H 7.858159 8.734136 8.552658 5.226871 5.206688 37 H 9.148955 8.367945 9.278988 5.639134 6.817549 38 H 11.046133 9.117372 10.907594 7.028876 8.943157 39 H 9.447346 7.395308 9.501479 5.023927 8.084843 40 H 7.130760 6.469654 7.582294 2.759477 5.630033 41 H 3.369485 5.291247 4.230559 3.170955 4.522797 42 H 3.390732 8.010122 4.857168 6.933383 6.064862 43 H 2.136296 8.022627 4.128652 6.557717 4.576865 44 H 2.807659 5.154801 2.684972 3.642344 2.563057 45 H 4.106988 4.595873 3.790685 2.555957 3.020457 46 H 4.248092 7.417250 6.255353 2.653779 3.062839 47 H 4.428316 8.595655 6.840222 3.884645 2.513981 48 H 3.064998 7.890088 5.743628 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313155 0.000000 38 H 4.713093 2.457440 0.000000 39 H 6.301818 4.959450 4.305411 0.000000 40 H 4.762699 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809924 10.094655 7.337701 5.436664 42 H 11.095403 12.250677 13.926880 11.579346 9.494017 43 H 9.730044 11.174287 13.144491 11.550571 9.240107 44 H 6.035822 7.110363 9.065736 8.310238 6.116012 45 H 4.829705 5.526686 7.346515 6.682435 4.607653 46 H 5.809680 6.878681 8.454972 6.376965 4.040917 47 H 5.372877 6.965442 8.864092 7.541852 5.154611 48 H 6.703388 8.112805 9.925005 8.087716 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987246 4.531880 0.000000 45 H 4.567289 7.200092 6.086207 1.772392 0.000000 46 H 3.494979 6.393854 6.057146 4.767435 4.407279 47 H 4.896818 6.873351 5.984931 4.911369 4.822662 48 H 3.556675 5.131638 4.543202 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498736211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000036 0.000002 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3124. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3463 3388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2863 2403. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 0.000000052 -0.000000064 2 9 0.000000179 0.000000694 0.000000418 3 9 0.000000072 0.000000792 0.000000215 4 8 -0.000000001 0.000000149 0.000000095 5 7 0.000000283 -0.000000077 0.000000348 6 7 0.000000206 -0.000000268 0.000000705 7 7 0.000000298 -0.000000232 0.000000771 8 7 0.000000185 -0.000000270 -0.000000075 9 7 -0.000000380 -0.000001496 -0.000000700 10 6 0.000000277 -0.000000121 0.000000427 11 6 0.000000514 0.000000386 0.000000622 12 6 0.000000070 0.000000088 0.000000323 13 6 0.000000088 0.000000034 0.000000180 14 6 0.000000005 0.000000378 -0.000000121 15 6 -0.000000115 0.000000523 -0.000000310 16 6 -0.000000321 0.000000301 -0.000000186 17 6 -0.000000099 -0.000000271 -0.000000227 18 6 -0.000000349 -0.000000216 -0.000000254 19 6 -0.000000505 -0.000001201 -0.000000775 20 6 -0.000000231 -0.000000561 -0.000000393 21 6 -0.000000206 -0.000000801 -0.000000290 22 6 -0.000000330 -0.000001015 -0.000000468 23 6 -0.000000252 -0.000001064 -0.000000585 24 6 -0.000000214 -0.000000843 -0.000000446 25 6 -0.000000247 -0.000000559 -0.000000468 26 6 0.000000069 0.000000526 0.000000249 27 6 0.000000176 0.000000541 0.000000052 28 6 0.000000161 0.000000828 0.000000137 29 6 0.000000183 0.000000928 0.000000420 30 6 0.000000287 0.000000933 0.000000349 31 6 0.000000182 0.000000778 0.000000279 32 1 0.000000244 -0.000000482 0.000000615 33 1 0.000000376 0.000000266 0.000000765 34 1 -0.000000072 0.000000021 -0.000000209 35 1 0.000000030 0.000000457 0.000000076 36 1 -0.000000132 -0.000000320 -0.000000400 37 1 -0.000000178 -0.000000812 -0.000000331 38 1 -0.000000303 -0.000001199 -0.000000515 39 1 -0.000000343 -0.000000798 -0.000000630 40 1 -0.000000218 -0.000000386 -0.000000475 41 1 0.000000055 0.000000373 0.000000055 42 1 0.000000240 0.000001137 0.000000433 43 1 0.000000317 0.000001069 0.000000521 44 1 0.000000215 0.000000236 0.000000484 45 1 0.000000148 -0.000000124 0.000000318 46 1 -0.000000139 0.000000367 -0.000000355 47 1 -0.000000168 0.000000567 -0.000000365 48 1 -0.000000080 0.000000692 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000046 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -2.27D-12 DEPred=-1.44D-11 R= 1.57D-01 Trust test= 1.57D-01 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.94172538D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 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2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.199860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977470 6.695200 2 9 0 -2.003128 10.812772 2.790485 3 9 0 2.382336 9.359614 -0.049471 4 8 0 1.084527 8.430856 4.470819 5 7 0 1.112613 11.208237 5.094549 6 7 0 2.114122 10.936107 5.958483 7 7 0 2.699035 12.629222 4.575602 8 7 0 -0.487527 7.380561 6.491539 9 7 0 3.764022 4.202894 11.977353 10 6 0 3.038409 11.812936 5.606694 11 6 0 1.479357 12.215164 4.279696 12 6 0 -0.110888 10.438690 5.110346 13 6 0 -0.054231 9.196521 4.177881 14 6 0 -1.351267 8.341296 4.376554 15 6 0 -1.364429 7.115303 3.453925 16 6 0 -1.472843 7.893723 5.807509 17 6 0 -2.182967 7.278230 8.052159 18 6 0 -0.862868 7.032152 7.771473 19 6 0 2.980635 4.685572 11.266068 20 6 0 0.124825 6.437176 8.682567 21 6 0 -0.109517 6.367893 10.064137 22 6 0 0.820630 5.792447 10.914127 23 6 0 2.016763 5.277906 10.392551 24 6 0 2.266460 5.349261 9.015131 25 6 0 1.326686 5.924086 8.173675 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183170 9.291829 1.968385 28 6 0 1.294977 9.718859 0.653793 29 6 0 0.327565 10.500704 0.041344 30 6 0 -0.791198 10.863458 0.784796 31 6 0 -0.900687 10.436256 2.098349 32 1 0 3.989773 11.868483 6.118715 33 1 0 0.834741 12.611514 3.507618 34 1 0 0.911037 7.992845 5.326940 35 1 0 -2.211545 8.973727 4.140463 36 1 0 -2.733153 7.070305 8.958605 37 1 0 -1.019391 6.782796 10.485358 38 1 0 0.631884 5.746157 11.981246 39 1 0 3.191851 4.952018 8.611902 40 1 0 1.515551 5.972973 7.107181 41 1 0 1.958835 8.682244 2.414587 42 1 0 0.449149 10.815765 -0.988879 43 1 0 -1.580377 11.473009 0.358543 44 1 0 -0.939875 11.090007 4.828557 45 1 0 -0.258180 10.114527 6.141989 46 1 0 -0.481611 6.497545 3.633678 47 1 0 -2.257023 6.511270 3.636150 48 1 0 -1.367282 7.422572 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642177 4.246252 4.793737 0.000000 5 N 5.442845 3.895247 5.611644 2.846696 0.000000 6 N 5.923756 5.196457 6.217136 3.090225 1.350354 7 N 7.629521 5.347567 5.672913 4.499321 2.192085 8 N 2.556217 5.270191 7.411988 2.767270 4.377572 9 N 9.350107 12.702324 13.158469 9.022384 10.172403 10 C 7.206467 5.860756 6.200115 4.067718 2.082461 11 C 6.598675 4.038831 5.264145 3.809646 1.346250 12 C 4.088240 3.016996 5.831319 2.422687 1.445479 13 C 4.036571 2.887098 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716196 3.810428 5.599014 2.960092 5.057618 16 C 1.738015 4.231369 7.163480 2.935199 4.263672 17 C 1.715054 6.341179 9.529457 4.983078 5.920580 18 C 2.543572 6.356376 8.781548 4.079588 5.339301 19 C 8.190033 11.585162 12.257489 7.987351 9.171822 20 C 3.983391 7.641378 9.480796 4.757585 6.050837 21 C 4.700281 8.732052 10.837194 6.080030 7.044100 22 C 6.074745 9.958455 11.634607 6.967572 7.955094 23 C 6.765589 10.226713 11.217388 6.773261 8.003445 24 C 6.297204 9.318023 9.912787 5.616401 7.143523 25 C 4.981809 7.997853 8.974262 4.478134 6.119567 26 C 5.266008 2.375624 3.626511 2.358306 3.022819 27 C 6.424584 3.625135 2.348262 2.648241 3.667493 28 C 7.594473 4.079165 1.343870 4.033972 4.687411 29 C 7.840894 3.617635 2.352110 4.947475 5.162537 30 C 6.927192 2.343956 3.609552 4.798194 4.724124 31 C 5.606861 1.355062 4.068234 3.686641 3.691416 32 H 7.989822 6.935885 6.850168 4.793046 3.124562 33 H 6.787556 3.435586 5.061896 4.297447 2.136527 34 H 4.110212 4.783090 5.739213 0.977187 3.230075 35 H 2.843673 2.290844 6.229622 3.356775 4.117444 36 H 2.449403 7.251531 10.609175 6.046983 6.844219 37 H 4.424573 8.741827 11.366370 6.581585 7.293202 38 H 6.771749 10.820534 12.683032 7.988680 8.802955 39 H 7.122531 9.758337 9.752004 5.804455 7.472301 40 H 4.925499 7.378253 7.964817 3.630066 5.623259 41 H 6.562143 4.514155 2.590321 2.248489 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132073 43 H 7.368067 2.555185 4.509546 5.767774 5.454544 44 H 4.155987 2.315406 6.150325 3.361141 2.073026 45 H 3.492621 3.842521 6.773212 2.725880 2.042647 46 H 4.210571 4.652652 5.473501 2.625126 5.183273 47 H 3.465308 4.391188 6.574231 3.943025 5.961785 48 H 4.611167 3.470751 4.882388 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437863 6.432218 0.000000 9 N 9.180693 11.266016 7.633308 0.000000 10 C 1.321701 1.358178 5.732462 9.951108 0.000000 11 C 2.203915 1.321597 5.668710 11.343284 2.086470 12 C 2.432576 3.602784 3.376640 10.052654 3.471741 13 C 3.301281 4.418382 2.972956 10.017342 4.295528 14 C 4.609171 5.901769 2.478350 10.053094 5.730164 15 C 5.742096 6.940692 3.172761 10.364939 6.788752 16 C 4.705869 6.430172 1.304637 8.894602 5.979293 17 C 6.019012 8.034520 2.306626 7.760896 7.335300 18 C 5.233571 7.363962 1.378587 6.863107 6.539276 19 C 8.245634 10.389572 6.487468 1.163013 9.101163 20 C 5.623016 7.863533 2.462835 5.393643 6.844616 21 C 6.532193 8.787276 3.732539 4.832382 7.708873 22 C 7.258703 9.510352 4.877773 3.510083 8.326684 23 C 7.189274 9.399161 5.090238 2.592328 8.164239 24 C 6.370176 8.537819 4.251958 3.511639 7.347954 25 C 5.536017 7.732291 2.870936 4.834363 6.648154 26 C 4.037251 4.386129 4.430075 11.353620 4.670799 27 C 4.414884 4.498180 5.186819 11.521176 4.799499 28 C 5.503856 5.081553 6.536378 12.835305 5.652959 29 C 6.196281 5.542018 7.211427 13.926232 6.328014 30 C 5.934071 5.447005 6.692511 13.798061 6.230417 31 C 4.923369 4.889160 5.367317 12.578117 5.451625 32 H 2.100731 2.150797 6.350328 9.650692 1.081825 33 H 3.232730 2.148603 6.165634 12.289100 3.146427 34 H 3.241766 5.025677 1.920199 8.168919 4.381446 35 H 5.086013 6.137246 3.322344 10.949205 6.145971 36 H 6.887759 8.923057 3.350449 7.716745 8.187721 37 H 6.896484 9.106734 4.073180 5.635865 8.097494 38 H 8.087415 10.319557 5.836201 3.491699 9.123162 39 H 6.634112 8.687580 4.891993 3.494972 7.491796 40 H 5.129375 7.219084 2.524410 5.648661 6.218981 41 H 4.202762 4.560320 4.929564 10.713065 4.599594 42 H 7.145100 6.270093 8.284602 14.927881 7.155432 43 H 6.730298 6.118315 7.453595 14.711013 6.999416 44 H 3.259956 3.959146 4.090246 10.984728 4.117629 45 H 2.517237 4.185974 2.765747 9.229138 3.746816 46 H 5.642993 6.971456 2.991173 9.638865 6.673583 47 H 6.639226 7.929339 3.469874 10.543114 7.748052 48 H 6.090167 6.953726 4.180072 11.327869 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387398 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897254 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212310 4.789184 4.818858 3.915598 4.673361 18 C 6.673990 4.387661 4.272270 3.671221 4.347378 19 C 10.380654 8.974898 8.933167 8.921608 9.263517 20 C 7.389532 5.369212 5.285664 4.934194 5.478726 21 C 8.377044 6.411820 6.530865 6.146939 6.769662 22 C 9.257478 7.492608 7.598034 7.345313 7.885369 23 C 9.261822 7.685198 7.633262 7.544548 7.934294 24 C 8.377619 6.841155 6.601969 6.599743 6.872355 25 C 7.400274 5.642008 5.346227 5.237601 5.562117 26 C 3.316563 2.517995 1.524988 2.537873 2.998597 27 C 3.738418 3.586335 2.534190 3.623004 3.665291 28 C 4.405985 4.728158 3.809514 4.770664 4.657433 29 C 4.714830 5.088307 4.354032 5.125969 5.096027 30 C 4.381421 4.399277 3.851600 4.424444 4.636972 31 C 3.686109 3.113827 2.564738 3.127634 3.616818 32 H 3.131193 4.458311 5.221130 6.633467 7.639457 33 H 1.081077 2.860789 3.591894 4.875288 5.920098 34 H 4.387218 2.659586 1.923776 2.478441 3.075063 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130622 5.747294 5.878158 4.951790 5.672471 37 H 8.617692 6.563665 6.822161 6.313205 7.047742 38 H 10.093569 8.353492 8.559689 8.276411 8.864256 39 H 8.628669 7.298804 6.943587 7.075683 7.214168 40 H 6.852805 5.155122 4.629933 4.613450 4.790145 41 H 4.023687 3.825699 2.725091 3.862944 3.818326 42 H 5.547750 6.136479 5.437900 6.176760 6.059785 43 H 5.028738 5.080241 4.700942 5.099464 5.349544 44 H 2.723952 1.091256 2.189300 2.815841 4.227071 45 H 3.301492 1.091359 2.177626 2.730558 4.176700 46 H 6.078972 4.224998 2.786266 2.169697 1.092385 47 H 6.849022 4.712088 3.515158 2.172001 1.093063 48 H 5.880953 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766873 27 C 4.873190 7.238630 6.555017 10.530688 7.372204 28 C 6.128029 8.531623 7.907974 11.865741 8.752138 29 C 6.579245 8.992234 8.555868 12.917003 9.551131 30 C 5.874658 8.222253 7.968544 12.737742 9.099773 31 C 4.533178 6.860410 6.616169 11.497047 7.771502 32 H 6.762820 7.931668 7.047683 8.894257 7.142147 33 H 5.733410 7.629111 7.224376 11.296856 8.087430 34 H 2.433856 4.184538 3.169450 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829292 2.742230 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648684 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675856 3.408422 40 H 3.782715 4.034317 2.687010 4.593497 2.152080 41 H 4.889795 7.134984 6.275431 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934540 10.621399 43 H 6.520282 8.783565 8.671076 13.632543 9.877080 44 H 3.385060 5.144564 5.013270 9.890841 6.134804 45 H 2.553283 3.924046 3.538630 8.137546 4.485994 46 H 2.767200 4.798651 4.189571 8.574600 5.085537 47 H 2.690895 4.482728 4.394984 9.433021 5.580773 48 H 3.436289 5.707283 5.403940 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081602 9.037363 7.929037 6.717921 27 C 8.704116 9.612670 9.368726 8.147023 7.061723 28 C 10.087425 10.996189 10.727835 9.484152 8.423179 29 C 10.850232 11.858676 11.716590 10.527370 9.385014 30 C 10.333487 11.441874 11.462634 10.367934 9.136650 31 C 8.979494 10.111668 10.193815 9.151514 7.888629 32 H 7.913724 8.364069 8.099021 7.338888 6.830136 33 H 9.102876 10.067584 10.128241 9.226203 8.169198 34 H 5.111070 6.005546 5.852686 4.735869 3.543506 35 H 6.804323 8.074476 8.403945 7.546633 6.171402 36 H 2.932413 4.252806 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255296 9.049233 8.674144 7.400715 6.416709 42 H 11.927482 12.924909 12.753911 11.544067 10.423579 43 H 11.064546 12.225137 12.328829 11.279847 10.015880 44 H 7.099236 8.258189 8.572062 7.795136 6.558495 45 H 5.426105 6.528208 6.829022 6.110361 4.919283 46 H 6.442519 7.429531 7.308334 6.150649 4.920403 47 H 6.778743 7.934583 8.089214 7.123595 5.811789 48 H 7.832749 8.935560 8.935736 7.822559 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641969 5.633952 6.461284 7.226135 7.233150 33 H 3.159573 3.675724 4.089448 4.089964 3.621206 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104750 36 H 7.302340 8.314802 9.602634 10.032605 9.217937 37 H 8.342181 9.147970 10.518386 11.167568 10.526386 38 H 10.059774 10.636404 12.022198 12.855333 12.392434 39 H 8.152415 8.185663 9.468495 10.604080 10.586472 40 H 5.899037 6.126378 7.465021 8.475713 8.319284 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462660 4.491469 5.717443 6.140855 5.435488 46 H 3.324069 3.654138 4.734221 5.439201 5.222373 47 H 4.008190 4.727354 5.639130 5.959723 5.405590 48 H 2.666692 3.192151 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490857 0.000000 33 H 3.119214 4.162229 0.000000 34 H 4.435809 5.012593 4.964660 0.000000 35 H 2.833296 7.123864 4.786840 3.481433 0.000000 36 H 7.858160 8.734141 8.552667 5.226872 5.206687 37 H 9.148978 8.368005 9.279042 5.639154 6.817559 38 H 11.046151 9.117432 10.907641 7.028892 8.943164 39 H 9.447333 7.395279 9.501450 5.023915 8.084838 40 H 7.130743 6.469612 7.582254 2.759453 5.630026 41 H 3.369485 5.291257 4.230540 3.170954 4.522796 42 H 3.390732 8.010127 4.857148 6.933382 6.064862 43 H 2.136296 8.022628 4.128639 6.557717 4.576866 44 H 2.807661 5.154800 2.684981 3.642344 2.563056 45 H 4.106988 4.595869 3.790690 2.555955 3.020458 46 H 4.248094 7.417254 6.255341 2.653776 3.062839 47 H 4.428317 8.595657 6.840212 3.884642 2.513980 48 H 3.065000 7.890092 5.743614 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313140 0.000000 38 H 4.713088 2.457439 0.000000 39 H 6.301826 4.959450 4.305412 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809943 10.094670 7.337685 5.436643 42 H 11.095403 12.250697 13.926897 11.579332 9.494000 43 H 9.730044 11.174310 13.144510 11.550559 9.240091 44 H 6.035822 7.110401 9.065766 8.310221 6.115986 45 H 4.829711 5.526729 7.346550 6.682416 4.607623 46 H 5.809676 6.878670 8.454959 6.376965 4.040922 47 H 5.372871 6.965423 8.864074 7.541857 5.154623 48 H 6.703385 8.112800 9.924998 8.087714 5.702601 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494978 6.393854 6.057148 4.767436 4.407279 47 H 4.896816 6.873350 5.984932 4.911369 4.822662 48 H 3.556672 5.131637 4.543204 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496651569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000030 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2222. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2125 320. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 0.000000080 -0.000000144 2 9 0.000000260 0.000000676 0.000000378 3 9 0.000000132 0.000000811 0.000000138 4 8 0.000000027 0.000000089 -0.000000131 5 7 0.000000114 0.000000062 0.000000547 6 7 0.000000270 -0.000000263 0.000000319 7 7 0.000000379 0.000000008 0.000000779 8 7 -0.000000240 -0.000000023 -0.000000261 9 7 -0.000000449 -0.000001458 -0.000000764 10 6 0.000000327 -0.000000298 0.000000671 11 6 0.000000298 -0.000000046 0.000000680 12 6 0.000000247 0.000000099 0.000000324 13 6 0.000000055 0.000000442 0.000000093 14 6 -0.000000001 0.000000316 -0.000000007 15 6 -0.000000119 0.000000501 -0.000000230 16 6 0.000000001 -0.000000033 -0.000000115 17 6 -0.000000123 -0.000000203 -0.000000303 18 6 -0.000000043 -0.000000393 -0.000000217 19 6 -0.000000343 -0.000001291 -0.000000632 20 6 -0.000000181 -0.000000540 -0.000000389 21 6 -0.000000216 -0.000000779 -0.000000464 22 6 -0.000000221 -0.000001026 -0.000000501 23 6 -0.000000378 -0.000001004 -0.000000558 24 6 -0.000000387 -0.000000782 -0.000000609 25 6 -0.000000249 -0.000000589 -0.000000413 26 6 0.000000156 0.000000491 0.000000172 27 6 0.000000067 0.000000541 0.000000186 28 6 0.000000119 0.000000737 0.000000262 29 6 0.000000247 0.000000988 0.000000314 30 6 0.000000223 0.000000933 0.000000439 31 6 0.000000149 0.000000684 0.000000361 32 1 0.000000315 -0.000000422 0.000000635 33 1 0.000000370 0.000000325 0.000000715 34 1 -0.000000039 -0.000000083 0.000000030 35 1 0.000000065 0.000000476 0.000000050 36 1 -0.000000168 -0.000000369 -0.000000199 37 1 -0.000000211 -0.000000753 -0.000000309 38 1 -0.000000289 -0.000001188 -0.000000489 39 1 -0.000000347 -0.000000819 -0.000000602 40 1 -0.000000248 -0.000000404 -0.000000433 41 1 0.000000019 0.000000417 0.000000037 42 1 0.000000254 0.000001142 0.000000399 43 1 0.000000286 0.000001087 0.000000511 44 1 0.000000240 0.000000227 0.000000421 45 1 0.000000129 -0.000000038 0.000000271 46 1 -0.000000176 0.000000418 -0.000000371 47 1 -0.000000166 0.000000548 -0.000000384 48 1 -0.000000072 0.000000707 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001458 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000027 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 3.18D-12 DEPred=-9.20D-12 R=-3.46D-01 Trust test=-3.46D-01 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.05016536D-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= 2.25815735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 -0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00001 0.00001 -1.56632 D15 2.57043 0.00000 0.00000 0.00001 0.00001 2.57044 D16 0.53113 0.00000 0.00000 0.00001 0.00001 0.53114 D17 1.54005 0.00000 0.00000 0.00001 0.00001 1.54006 D18 -0.60637 0.00000 0.00000 0.00001 0.00001 -0.60636 D19 -2.64567 0.00000 0.00000 0.00001 0.00001 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.908291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977462 6.695195 2 9 0 -2.003128 10.812771 2.790485 3 9 0 2.382338 9.359619 -0.049470 4 8 0 1.084526 8.430852 4.470817 5 7 0 1.112612 11.208233 5.094554 6 7 0 2.114123 10.936096 5.958483 7 7 0 2.699032 12.629223 4.575614 8 7 0 -0.487529 7.380558 6.491535 9 7 0 3.764025 4.202905 11.977354 10 6 0 3.038409 11.812929 5.606699 11 6 0 1.479354 12.215166 4.279707 12 6 0 -0.110889 10.438686 5.110347 13 6 0 -0.054232 9.196518 4.177880 14 6 0 -1.351267 8.341293 4.376551 15 6 0 -1.364430 7.115302 3.453920 16 6 0 -1.472845 7.893718 5.807505 17 6 0 -2.182968 7.278225 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980637 4.685580 11.266068 20 6 0 0.124825 6.437176 8.682565 21 6 0 -0.109510 6.367910 10.064136 22 6 0 0.820638 5.792468 10.914128 23 6 0 2.016764 5.277912 10.392550 24 6 0 2.266454 5.349250 9.015128 25 6 0 1.326680 5.924072 8.173672 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183171 9.291831 1.968385 28 6 0 1.294978 9.718863 0.653794 29 6 0 0.327566 10.500708 0.041346 30 6 0 -0.791197 10.863461 0.784797 31 6 0 -0.900687 10.436256 2.098349 32 1 0 3.989774 11.868473 6.118718 33 1 0 0.834735 12.611521 3.507634 34 1 0 0.911037 7.992842 5.326939 35 1 0 -2.211546 8.973725 4.140461 36 1 0 -2.733153 7.070298 8.958602 37 1 0 -1.019377 6.782826 10.485358 38 1 0 0.631898 5.746191 11.981248 39 1 0 3.191840 4.951996 8.611899 40 1 0 1.515539 5.972946 7.107176 41 1 0 1.958836 8.682245 2.414587 42 1 0 0.449151 10.815771 -0.988877 43 1 0 -1.580376 11.473012 0.358545 44 1 0 -0.939875 11.090004 4.828557 45 1 0 -0.258184 10.114522 6.141990 46 1 0 -0.481611 6.497544 3.633672 47 1 0 -2.257024 6.511268 3.636143 48 1 0 -1.367283 7.422574 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246252 4.793737 0.000000 5 N 5.442846 3.895248 5.611644 2.846697 0.000000 6 N 5.923758 5.196458 6.217130 3.090221 1.350354 7 N 7.629521 5.347569 5.672918 4.499326 2.192085 8 N 2.556217 5.270189 7.411988 2.767269 4.377569 9 N 9.350106 12.702320 13.158467 9.022381 10.172392 10 C 7.206468 5.860757 6.200113 4.067718 2.082461 11 C 6.598675 4.038833 5.264152 3.809652 1.346250 12 C 4.088241 3.016996 5.831319 2.422687 1.445478 13 C 4.036572 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847802 15 C 3.716196 3.810427 5.599015 2.960091 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263672 17 C 1.715054 6.341178 9.529457 4.983077 5.920576 18 C 2.543572 6.356374 8.781548 4.079587 5.339296 19 C 8.190032 11.585158 12.257488 7.987349 9.171811 20 C 3.983391 7.641375 9.480795 4.757583 6.050829 21 C 4.700281 8.732043 10.837188 6.080023 7.044080 22 C 6.074745 9.958447 11.634602 6.967566 7.955075 23 C 6.765588 10.226710 11.217387 6.773258 8.003435 24 C 6.297203 9.318024 9.912791 5.616404 7.143524 25 C 4.981808 7.997855 8.974266 4.478138 6.119571 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648241 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162538 30 C 6.927192 2.343956 3.609552 4.798194 4.724125 31 C 5.606861 1.355061 4.068234 3.686641 3.691418 32 H 7.989823 6.935886 6.850163 4.793045 3.124563 33 H 6.787556 3.435589 5.061909 4.297454 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230074 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449404 7.251531 10.609175 6.046983 6.844215 37 H 4.424573 8.741813 11.366360 6.581574 7.293174 38 H 6.771749 10.820523 12.683023 7.988671 8.802929 39 H 7.122530 9.758342 9.752012 5.804461 7.472310 40 H 4.925498 7.378261 7.964827 3.630077 5.623275 41 H 6.562144 4.514155 2.590321 2.248488 3.778748 42 H 8.874429 4.505248 2.596166 5.991644 6.132074 43 H 7.368067 2.555185 4.509546 5.767774 5.454546 44 H 4.155990 2.315405 6.150323 3.361141 2.073026 45 H 3.492621 3.842520 6.773212 2.725882 2.042647 46 H 4.210571 4.652650 5.473501 2.625124 5.183273 47 H 3.465308 4.391187 6.574232 3.943024 5.961786 48 H 4.611167 3.470749 4.882389 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432216 0.000000 9 N 9.180679 11.266002 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951092 0.000000 11 C 2.203915 1.321597 5.668708 11.343272 2.086470 12 C 2.432577 3.602784 3.376638 10.052647 3.471741 13 C 3.301279 4.418384 2.972955 10.017338 4.295528 14 C 4.609169 5.901771 2.478349 10.053093 5.730164 15 C 5.742093 6.940695 3.172763 10.364943 6.788752 16 C 4.705868 6.430173 1.304637 8.894602 5.979294 17 C 6.019010 8.034516 2.306626 7.760895 7.335297 18 C 5.233565 7.363957 1.378587 6.863107 6.539271 19 C 8.245621 10.389559 6.487468 1.163013 9.101148 20 C 5.623007 7.863525 2.462835 5.393642 6.844607 21 C 6.532171 8.787253 3.732537 4.832383 7.708850 22 C 7.258680 9.510329 4.877772 3.510084 8.326660 23 C 7.189262 9.399149 5.090238 2.592328 8.164226 24 C 6.370175 8.537822 4.251959 3.511639 7.347955 25 C 5.536020 7.732297 2.870938 4.834363 6.648158 26 C 4.037248 4.386133 4.430074 11.353616 4.670798 27 C 4.414879 4.498185 5.186819 11.521174 4.799498 28 C 5.503851 5.081559 6.536377 12.835303 5.652958 29 C 6.196278 5.542023 7.211426 13.926230 6.328013 30 C 5.934069 5.447009 6.692510 13.798057 6.230418 31 C 4.923368 4.889164 5.367315 12.578114 5.451626 32 H 2.100731 2.150797 6.350324 9.650675 1.081825 33 H 3.232730 2.148603 6.165633 12.289090 3.146427 34 H 3.241760 5.025679 1.920199 8.168916 4.381443 35 H 5.086012 6.137247 3.322344 10.949204 6.145971 36 H 6.887757 8.923052 3.350449 7.716743 8.187718 37 H 6.896455 9.106701 4.073177 5.635865 8.097462 38 H 8.087386 10.319525 5.836199 3.491699 9.123129 39 H 6.634120 8.687593 4.891995 3.494971 7.491807 40 H 5.129391 7.219105 2.524414 5.648661 6.219000 41 H 4.202755 4.560325 4.929564 10.713063 4.599591 42 H 7.145097 6.270098 8.284602 14.927878 7.155432 43 H 6.730297 6.118319 7.453594 14.711010 6.999417 44 H 3.259958 3.959144 4.090245 10.984722 4.117629 45 H 2.517240 4.185974 2.765744 9.229131 3.746818 46 H 5.642989 6.971458 2.991176 9.638871 6.673582 47 H 6.639223 7.929342 3.469877 10.543120 7.748052 48 H 6.090164 6.953730 4.180073 11.327873 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387402 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212306 4.789182 4.818857 3.915598 4.673363 18 C 6.673985 4.387658 4.272268 3.671221 4.347380 19 C 10.380644 8.974890 8.933163 8.921608 9.263521 20 C 7.389525 5.369207 5.285662 4.934194 5.478729 21 C 8.377023 6.411805 6.530857 6.146936 6.769666 22 C 9.257457 7.492593 7.598026 7.345311 7.885374 23 C 9.261812 7.685191 7.633258 7.544547 7.934297 24 C 8.377621 6.841157 6.601971 6.599745 6.872358 25 C 7.400280 5.642012 5.346230 5.237603 5.562118 26 C 3.316568 2.517995 1.524987 2.537873 2.998597 27 C 3.738425 3.586334 2.534190 3.623005 3.665291 28 C 4.405992 4.728158 3.809514 4.770664 4.657433 29 C 4.714837 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399277 3.851600 4.424444 4.636971 31 C 3.686114 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221129 6.633466 7.639456 33 H 1.081077 2.860789 3.591899 4.875292 5.920105 34 H 4.387220 2.659586 1.923777 2.478442 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130617 5.747292 5.878157 4.951790 5.672473 37 H 8.617662 6.563643 6.822148 6.313200 7.047747 38 H 10.093541 8.353474 8.559678 8.276408 8.864261 39 H 8.628681 7.298812 6.943593 7.075686 7.214170 40 H 6.852824 5.155135 4.629943 4.613454 4.790144 41 H 4.023693 3.825699 2.725091 3.862944 3.818327 42 H 5.547756 6.136479 5.437899 6.176760 6.059785 43 H 5.028742 5.080241 4.700942 5.099463 5.349543 44 H 2.723948 1.091256 2.189299 2.815841 4.227071 45 H 3.301490 1.091359 2.177626 2.730558 4.176700 46 H 6.078976 4.224997 2.786266 2.169696 1.092385 47 H 6.849025 4.712089 3.515158 2.172001 1.093063 48 H 5.880958 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486709 3.719187 1.402391 26 C 3.865349 6.248257 5.758513 10.297914 6.766871 27 C 4.873190 7.238630 6.555016 10.530686 7.372202 28 C 6.128029 8.531623 7.907973 11.865738 8.752136 29 C 6.579245 8.992233 8.555867 12.917000 9.551129 30 C 5.874658 8.222253 7.968543 12.737738 9.099771 31 C 4.533178 6.860409 6.616167 11.497044 7.771500 32 H 6.762820 7.931665 7.047678 8.894241 7.142137 33 H 5.733411 7.629107 7.224372 11.296847 8.087424 34 H 2.433857 4.184537 3.169449 7.105947 3.781330 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829288 2.742232 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408421 40 H 3.782716 4.034315 2.687010 4.593497 2.152080 41 H 4.889796 7.134984 6.275431 9.765559 6.905902 42 H 7.643512 10.058954 9.632282 13.934538 10.621397 43 H 6.520282 8.783564 8.671074 13.632539 9.877077 44 H 3.385062 5.144563 5.013268 9.890835 6.134800 45 H 2.553283 3.924043 3.538626 8.137540 4.485989 46 H 2.767200 4.798654 4.189574 8.574605 5.085542 47 H 2.690895 4.482731 4.394987 9.433027 5.580777 48 H 3.436289 5.707285 5.403942 10.242493 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081595 9.037360 7.929040 6.717924 27 C 8.704109 9.612663 9.368724 8.147026 7.061726 28 C 10.087419 10.996183 10.727833 9.484155 8.423183 29 C 10.850225 11.858670 11.716588 10.527373 9.385018 30 C 10.333480 11.441867 11.462631 10.367936 9.136653 31 C 8.979485 10.111661 10.193812 9.151516 7.888632 32 H 7.913700 8.364044 8.099006 7.338889 6.830140 33 H 9.102857 10.067564 10.128233 9.226207 8.169204 34 H 5.111063 6.005540 5.852683 4.735871 3.543509 35 H 6.804319 8.074473 8.403944 7.546634 6.171403 36 H 2.932415 4.252806 5.275469 5.287842 4.290943 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674142 7.400718 6.416713 42 H 11.927475 12.924903 12.753909 11.544070 10.423583 43 H 11.064538 12.225129 12.328826 11.279849 10.015883 44 H 7.099223 8.258176 8.572057 7.795138 6.558500 45 H 5.426089 6.528194 6.829016 6.110363 4.919288 46 H 6.442526 7.429538 7.308339 6.150652 4.920405 47 H 6.778751 7.934592 8.089220 7.123596 5.811790 48 H 7.832752 8.935564 8.935739 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641968 5.633949 6.461281 7.226134 7.233149 33 H 3.159583 3.675737 4.089462 4.089977 3.621217 34 H 3.196342 3.611275 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217937 37 H 8.342169 9.147959 10.518375 11.167556 10.526373 38 H 10.059764 10.636395 12.022189 12.855323 12.392424 39 H 8.152421 8.185670 9.468503 10.604087 10.586478 40 H 5.899046 6.126388 7.465030 8.475722 8.319293 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929832 4.987090 4.052828 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654137 4.734220 5.439200 5.222371 47 H 4.008190 4.727354 5.639130 5.959723 5.405589 48 H 2.666691 3.192152 3.927896 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490857 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012590 4.964664 0.000000 35 H 2.833296 7.123864 4.786843 3.481434 0.000000 36 H 7.858159 8.734138 8.552662 5.226872 5.206687 37 H 9.148965 8.367972 9.279012 5.639143 6.817554 38 H 11.046141 9.117397 10.907614 7.028883 8.943160 39 H 9.447339 7.395290 9.501463 5.023920 8.084841 40 H 7.130752 6.469631 7.582274 2.759465 5.630030 41 H 3.369485 5.291252 4.230551 3.170955 4.522796 42 H 3.390732 8.010125 4.857160 6.933382 6.064862 43 H 2.136296 8.022628 4.128647 6.557717 4.576865 44 H 2.807660 5.154801 2.684976 3.642344 2.563056 45 H 4.106988 4.595871 3.790687 2.555956 3.020457 46 H 4.248092 7.417252 6.255347 2.653778 3.062839 47 H 4.428316 8.595656 6.840218 3.884644 2.513980 48 H 3.064998 7.890090 5.743622 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313148 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301822 4.959450 4.305411 0.000000 40 H 4.762704 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809932 10.094662 7.337693 5.436654 42 H 11.095403 12.250686 13.926887 11.579339 9.494009 43 H 9.730044 11.174297 13.144499 11.550565 9.240099 44 H 6.035822 7.110381 9.065749 8.310228 6.115999 45 H 4.829708 5.526705 7.346530 6.682425 4.607638 46 H 5.809679 6.878676 8.454967 6.376967 4.040921 47 H 5.372875 6.965434 8.864085 7.541856 5.154618 48 H 6.703387 8.112803 9.925002 8.087717 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987247 4.531880 0.000000 45 H 4.567289 7.200092 6.086207 1.772392 0.000000 46 H 3.494978 6.393853 6.057146 4.767435 4.407279 47 H 4.896817 6.873350 5.984931 4.911369 4.822662 48 H 3.556674 5.131636 4.543202 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498115619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000017 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2798 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3142 1527. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 0.000000121 -0.000000231 2 9 0.000000265 0.000000667 0.000000353 3 9 0.000000110 0.000000795 0.000000162 4 8 -0.000000024 0.000000127 0.000000053 5 7 0.000000419 -0.000000004 0.000000445 6 7 -0.000000066 -0.000000204 0.000000353 7 7 0.000000469 0.000000036 0.000000650 8 7 -0.000000147 -0.000000191 -0.000000027 9 7 -0.000000384 -0.000001495 -0.000000707 10 6 0.000000348 -0.000000289 0.000000671 11 6 0.000000140 -0.000000069 0.000000788 12 6 0.000000243 0.000000204 0.000000386 13 6 0.000000062 0.000000266 0.000000112 14 6 -0.000000053 0.000000350 -0.000000022 15 6 -0.000000116 0.000000492 -0.000000310 16 6 -0.000000094 0.000000198 -0.000000129 17 6 -0.000000027 -0.000000280 -0.000000218 18 6 0.000000064 -0.000000325 -0.000000305 19 6 -0.000000261 -0.000001352 -0.000000541 20 6 -0.000000218 -0.000000559 -0.000000474 21 6 -0.000000226 -0.000000766 -0.000000531 22 6 -0.000000471 -0.000000956 -0.000000374 23 6 -0.000000346 -0.000001006 -0.000000684 24 6 -0.000000303 -0.000000757 -0.000000773 25 6 -0.000000374 -0.000000517 -0.000000366 26 6 0.000000168 0.000000491 0.000000147 27 6 0.000000048 0.000000570 0.000000163 28 6 0.000000193 0.000000746 0.000000262 29 6 0.000000213 0.000000964 0.000000319 30 6 0.000000203 0.000000956 0.000000403 31 6 0.000000165 0.000000710 0.000000445 32 1 0.000000321 -0.000000437 0.000000628 33 1 0.000000418 0.000000302 0.000000739 34 1 -0.000000054 -0.000000005 -0.000000147 35 1 0.000000061 0.000000438 0.000000069 36 1 -0.000000200 -0.000000358 -0.000000258 37 1 -0.000000199 -0.000000801 -0.000000295 38 1 -0.000000291 -0.000001219 -0.000000458 39 1 -0.000000311 -0.000000814 -0.000000593 40 1 -0.000000216 -0.000000394 -0.000000403 41 1 0.000000030 0.000000406 0.000000022 42 1 0.000000247 0.000001146 0.000000394 43 1 0.000000297 0.000001085 0.000000503 44 1 0.000000255 0.000000181 0.000000475 45 1 0.000000136 -0.000000082 0.000000244 46 1 -0.000000161 0.000000385 -0.000000366 47 1 -0.000000164 0.000000560 -0.000000374 48 1 -0.000000078 0.000000683 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000047 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 1.50D-11 DEPred=-2.91D-12 R=-5.16D+00 Trust test=-5.16D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.90531384D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 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0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.289189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977469 6.695200 2 9 0 -2.003128 10.812774 2.790485 3 9 0 2.382331 9.359609 -0.049474 4 8 0 1.084527 8.430857 4.470819 5 7 0 1.112616 11.208237 5.094549 6 7 0 2.114120 10.936107 5.958488 7 7 0 2.699045 12.629214 4.575601 8 7 0 -0.487527 7.380564 6.491540 9 7 0 3.764023 4.202897 11.977354 10 6 0 3.038412 11.812931 5.606699 11 6 0 1.479367 12.215158 4.279692 12 6 0 -0.110887 10.438692 5.110345 13 6 0 -0.054232 9.196522 4.177880 14 6 0 -1.351267 8.341298 4.376555 15 6 0 -1.364432 7.115305 3.453926 16 6 0 -1.472843 7.893725 5.807510 17 6 0 -2.182967 7.278229 8.052159 18 6 0 -0.862868 7.032153 7.771473 19 6 0 2.980636 4.685574 11.266068 20 6 0 0.124825 6.437177 8.682567 21 6 0 -0.109524 6.367880 10.064135 22 6 0 0.820623 5.792435 10.914126 23 6 0 2.016764 5.277908 10.392551 24 6 0 2.266467 5.349277 9.015133 25 6 0 1.326692 5.924100 8.173678 26 6 0 0.066391 9.648061 2.726278 27 6 0 1.183167 9.291828 1.968383 28 6 0 1.294973 9.718856 0.653791 29 6 0 0.327561 10.500701 0.041342 30 6 0 -0.791201 10.863457 0.784795 31 6 0 -0.900689 10.436256 2.098348 32 1 0 3.989775 11.868478 6.118723 33 1 0 0.834755 12.611506 3.507610 34 1 0 0.911037 7.992847 5.326940 35 1 0 -2.211546 8.973730 4.140464 36 1 0 -2.733153 7.070302 8.958604 37 1 0 -1.019403 6.782772 10.485356 38 1 0 0.631872 5.746134 11.981243 39 1 0 3.191864 4.952044 8.611905 40 1 0 1.515563 5.972997 7.107184 41 1 0 1.958832 8.682242 2.414585 42 1 0 0.449144 10.815761 -0.988882 43 1 0 -1.580380 11.473008 0.358543 44 1 0 -0.939872 11.090011 4.828555 45 1 0 -0.258181 10.114531 6.141988 46 1 0 -0.481613 6.497547 3.633678 47 1 0 -2.257026 6.511273 3.636152 48 1 0 -1.367286 7.422575 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642178 4.246252 4.793737 0.000000 5 N 5.442848 3.895249 5.611646 2.846694 0.000000 6 N 5.923755 5.196459 6.217144 3.090226 1.350354 7 N 7.629524 5.347572 5.672913 4.499316 2.192085 8 N 2.556217 5.270191 7.411988 2.767270 4.377570 9 N 9.350107 12.702325 13.158470 9.022384 10.172401 10 C 7.206468 5.860760 6.200123 4.067716 2.082461 11 C 6.598679 4.038835 5.264141 3.809640 1.346250 12 C 4.088243 3.016996 5.831320 2.422686 1.445478 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879323 2.439262 3.847801 15 C 3.716194 3.810428 5.599013 2.960092 5.057618 16 C 1.738015 4.231369 7.163480 2.935199 4.263672 17 C 1.715054 6.341180 9.529457 4.983078 5.920582 18 C 2.543572 6.356377 8.781548 4.079588 5.339301 19 C 8.190033 11.585162 12.257490 7.987352 9.171819 20 C 3.983391 7.641378 9.480796 4.757585 6.050836 21 C 4.700280 8.732055 10.837198 6.080034 7.044108 22 C 6.074744 9.958459 11.634611 6.967576 7.955101 23 C 6.765589 10.226714 11.217388 6.773261 8.003443 24 C 6.297204 9.318019 9.912784 5.616397 7.143512 25 C 4.981809 7.997849 8.974258 4.478129 6.119555 26 C 5.266008 2.375623 3.626511 2.358306 3.022820 27 C 6.424584 3.625135 2.348262 2.648241 3.667494 28 C 7.594473 4.079165 1.343870 4.033972 4.687413 29 C 7.840894 3.617635 2.352110 4.947475 5.162540 30 C 6.927192 2.343956 3.609553 4.798194 4.724127 31 C 5.606861 1.355061 4.068234 3.686641 3.691418 32 H 7.989821 6.935889 6.850179 4.793046 3.124563 33 H 6.787563 3.435591 5.061884 4.297438 2.136527 34 H 4.110212 4.783089 5.739213 0.977188 3.230073 35 H 2.843673 2.290843 6.229622 3.356775 4.117445 36 H 2.449403 7.251532 10.609174 6.046984 6.844221 37 H 4.424572 8.741834 11.366376 6.581593 7.293218 38 H 6.771748 10.820540 12.683038 7.988686 8.802967 39 H 7.122531 9.758331 9.751998 5.804447 7.472283 40 H 4.925501 7.378246 7.964809 3.630054 5.623237 41 H 6.562143 4.514155 2.590321 2.248489 3.778748 42 H 8.874427 4.505248 2.596166 5.991644 6.132077 43 H 7.368067 2.555185 4.509547 5.767774 5.454548 44 H 4.155993 2.315405 6.150324 3.361140 2.073027 45 H 3.492624 3.842520 6.773212 2.725881 2.042646 46 H 4.210569 4.652651 5.473499 2.625126 5.183272 47 H 3.465304 4.391187 6.574229 3.943025 5.961785 48 H 4.611165 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432214 0.000000 9 N 9.180688 11.266008 7.633309 0.000000 10 C 1.321701 1.358179 5.732458 9.951099 0.000000 11 C 2.203914 1.321597 5.668707 11.343279 2.086470 12 C 2.432576 3.602784 3.376641 10.052655 3.471741 13 C 3.301283 4.418380 2.972956 10.017342 4.295529 14 C 4.609170 5.901768 2.478350 10.053094 5.730164 15 C 5.742097 6.940690 3.172762 10.364940 6.788752 16 C 4.705867 6.430171 1.304637 8.894603 5.979291 17 C 6.019011 8.034521 2.306625 7.760896 7.335298 18 C 5.233568 7.363960 1.378586 6.863107 6.539272 19 C 8.245630 10.389564 6.487469 1.163013 9.101155 20 C 5.623013 7.863529 2.462835 5.393643 6.844610 21 C 6.532199 8.787283 3.732540 4.832383 7.708879 22 C 7.258707 9.510357 4.877774 3.510084 8.326688 23 C 7.189270 9.399154 5.090238 2.592328 8.164231 24 C 6.370161 8.537801 4.251957 3.511640 7.347935 25 C 5.536002 7.732273 2.870935 4.834364 6.648135 26 C 4.037256 4.386129 4.430075 11.353620 4.670802 27 C 4.414891 4.498179 5.186819 11.521177 4.799504 28 C 5.503863 5.081554 6.536377 12.835306 5.652967 29 C 6.196288 5.542022 7.211426 13.926233 6.328022 30 C 5.934077 5.447010 6.692510 13.798061 6.230425 31 C 4.923373 4.889164 5.367316 12.578118 5.451630 32 H 2.100731 2.150797 6.350322 9.650681 1.081825 33 H 3.232730 2.148603 6.165632 12.289096 3.146427 34 H 3.241765 5.025672 1.920199 8.168920 4.381442 35 H 5.086012 6.137247 3.322344 10.949206 6.145971 36 H 6.887757 8.923059 3.350449 7.716746 8.187720 37 H 6.896498 9.106752 4.073182 5.635865 8.097509 38 H 8.087425 10.319569 5.836202 3.491699 9.123172 39 H 6.634091 8.687551 4.891991 3.494972 7.491768 40 H 5.129350 7.219055 2.524408 5.648661 6.218951 41 H 4.202769 4.560317 4.929564 10.713066 4.599598 42 H 7.145108 6.270098 8.284602 14.927882 7.155441 43 H 6.730303 6.118322 7.453595 14.711014 6.999424 44 H 3.259955 3.959147 4.090248 10.984730 4.117629 45 H 2.517235 4.185974 2.765747 9.229140 3.746815 46 H 5.642994 6.971452 2.991175 9.638867 6.673582 47 H 6.639226 7.929338 3.469875 10.543115 7.748051 48 H 6.090169 6.953725 4.180072 11.327871 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387396 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897251 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969481 2.522980 1.504239 2.481340 17 C 7.212313 4.789187 4.818859 3.915598 4.673359 18 C 6.673990 4.387663 4.272271 3.671221 4.347377 19 C 10.380650 8.974899 8.933168 8.921609 9.263518 20 C 7.389530 5.369214 5.285665 4.934194 5.478726 21 C 8.377052 6.411828 6.530870 6.146940 6.769660 22 C 9.257484 7.492615 7.598038 7.345314 7.885368 23 C 9.261818 7.685199 7.633262 7.544548 7.934294 24 C 8.377604 6.841150 6.601966 6.599742 6.872358 25 C 7.400259 5.642002 5.346222 5.237600 5.562120 26 C 3.316561 2.517995 1.524987 2.537873 2.998596 27 C 3.738414 3.586335 2.534190 3.623004 3.665289 28 C 4.405983 4.728159 3.809514 4.770663 4.657432 29 C 4.714831 5.088307 4.354032 5.125968 5.096025 30 C 4.381424 4.399277 3.851600 4.424443 4.636971 31 C 3.686111 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221131 6.633466 7.639458 33 H 1.081077 2.860789 3.591890 4.875287 5.920095 34 H 4.387212 2.659586 1.923776 2.478441 3.075064 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130626 5.747298 5.878159 4.951789 5.672469 37 H 8.617710 6.563680 6.822169 6.313207 7.047739 38 H 10.093582 8.353504 8.559695 8.276412 8.864254 39 H 8.628646 7.298794 6.943580 7.075682 7.214172 40 H 6.852780 5.155108 4.629924 4.613448 4.790150 41 H 4.023680 3.825700 2.725091 3.862943 3.818325 42 H 5.547751 6.136480 5.437899 6.176759 6.059783 43 H 5.028742 5.080241 4.700942 5.099463 5.349543 44 H 2.723953 1.091256 2.189300 2.815843 4.227072 45 H 3.301492 1.091358 2.177625 2.730558 4.176700 46 H 6.078968 4.224998 2.786266 2.169697 1.092385 47 H 6.849020 4.712089 3.515158 2.172001 1.093063 48 H 5.880951 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230632 0.000000 21 C 4.722891 3.029183 2.503015 3.718048 1.403014 22 C 5.979376 4.406812 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764505 2.453008 2.425027 25 C 4.161198 3.763793 2.486709 3.719187 1.402391 26 C 3.865349 6.248258 5.758515 10.297918 6.766873 27 C 4.873189 7.238630 6.555016 10.530689 7.372204 28 C 6.128028 8.531622 7.907974 11.865742 8.752138 29 C 6.579245 8.992233 8.555868 12.917004 9.551131 30 C 5.874658 8.222254 7.968544 12.737742 9.099773 31 C 4.533178 6.860411 6.616169 11.497048 7.771503 32 H 6.762818 7.931664 7.047678 8.894247 7.142139 33 H 5.733411 7.629116 7.224377 11.296852 8.087429 34 H 2.433856 4.184538 3.169450 7.105951 3.781332 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829293 2.742227 2.729808 4.583455 2.163039 38 H 6.867092 5.070339 4.648683 2.674500 3.408210 39 H 6.186890 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687010 4.593497 2.152080 41 H 4.889795 7.134984 6.275431 9.765562 6.905904 42 H 7.643511 10.058954 9.632283 13.934541 10.621398 43 H 6.520282 8.783565 8.671076 13.632543 9.877080 44 H 3.385063 5.144569 5.013274 9.890843 6.134807 45 H 2.553284 3.924050 3.538633 8.137548 4.485997 46 H 2.767199 4.798650 4.189571 8.574602 5.085538 47 H 2.690894 4.482725 4.394983 9.433022 5.580772 48 H 3.436289 5.707282 5.403939 10.242491 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039569 9.081606 9.037363 7.929034 6.717917 27 C 8.704120 9.612673 9.368726 8.147019 7.061718 28 C 10.087429 10.996193 10.727835 9.484148 8.423175 29 C 10.850236 11.858680 11.716591 10.527366 9.385010 30 C 10.333491 11.441878 11.462635 10.367930 9.136646 31 C 8.979498 10.111672 10.193816 9.151510 7.888625 32 H 7.913728 8.364072 8.099011 7.338866 6.830115 33 H 9.102886 10.067591 10.128238 9.226190 8.169185 34 H 5.111074 6.005550 5.852687 4.735866 3.543501 35 H 6.804324 8.074477 8.403945 7.546632 6.171400 36 H 2.932410 4.252803 5.275471 5.287848 4.290948 37 H 1.085100 2.133144 3.389916 3.874713 3.403723 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255300 9.049237 8.674145 7.400711 6.416705 42 H 11.927486 12.924913 12.753911 11.544064 10.423576 43 H 11.064550 12.225140 12.328829 11.279844 10.015877 44 H 7.099246 8.258198 8.572065 7.795132 6.558491 45 H 5.426115 6.528217 6.829024 6.110356 4.919277 46 H 6.442518 7.429530 7.308335 6.150652 4.920407 47 H 6.778738 7.934580 8.089215 7.123599 5.811794 48 H 7.832747 8.935560 8.935737 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641974 5.633959 6.461294 7.226146 7.233158 33 H 3.159567 3.675714 4.089439 4.089958 3.621205 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057816 4.104749 36 H 7.302341 8.314802 9.602633 10.032605 9.217937 37 H 8.342189 9.147978 10.518393 11.167575 10.526393 38 H 10.059780 10.636410 12.022204 12.855339 12.392440 39 H 8.152408 8.185656 9.468489 10.604074 10.586466 40 H 5.899028 6.126369 7.465012 8.475705 8.319277 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164870 43 H 3.412984 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990155 4.929833 4.987091 4.052829 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654136 4.734218 5.439199 5.222371 47 H 4.008189 4.727353 5.639128 5.959721 5.405589 48 H 2.666691 3.192150 3.927894 4.235058 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490863 0.000000 33 H 3.119214 4.162229 0.000000 34 H 4.435809 5.012590 4.964654 0.000000 35 H 2.833296 7.123864 4.786843 3.481433 0.000000 36 H 7.858160 8.734138 8.552674 5.226873 5.206686 37 H 9.148985 8.368019 9.279061 5.639160 6.817562 38 H 11.046157 9.117441 10.907655 7.028897 8.943166 39 H 9.447327 7.395246 9.501428 5.023908 8.084836 40 H 7.130736 6.469580 7.582231 2.759441 5.630024 41 H 3.369485 5.291263 4.230528 3.170955 4.522795 42 H 3.390732 8.010139 4.857143 6.933382 6.064861 43 H 2.136296 8.022636 4.128641 6.557717 4.576865 44 H 2.807660 5.154800 2.684984 3.642345 2.563058 45 H 4.106987 4.595867 3.790691 2.555956 3.020457 46 H 4.248093 7.417254 6.255335 2.653777 3.062839 47 H 4.428316 8.595657 6.840210 3.884642 2.513980 48 H 3.064998 7.890094 5.743610 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313133 0.000000 38 H 4.713084 2.457439 0.000000 39 H 6.301829 4.959450 4.305412 0.000000 40 H 4.762712 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809950 10.094677 7.337678 5.436634 42 H 11.095402 12.250704 13.926903 11.579326 9.493993 43 H 9.730045 11.174317 13.144516 11.550553 9.240084 44 H 6.035828 7.110417 9.065779 8.310212 6.115975 45 H 4.829715 5.526746 7.346562 6.682407 4.607610 46 H 5.809674 6.878666 8.454957 6.376971 4.040930 47 H 5.372868 6.965416 8.864069 7.541864 5.154633 48 H 6.703383 8.112798 9.924997 8.087718 5.702605 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987249 4.531881 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494976 6.393852 6.057146 4.767437 4.407279 47 H 4.896815 6.873348 5.984930 4.911371 4.822661 48 H 3.556671 5.131635 4.543202 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497264963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000026 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 725. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 -0.000000017 0.000000069 2 9 0.000000156 0.000000710 0.000000427 3 9 0.000000117 0.000000811 0.000000160 4 8 0.000000041 0.000000070 -0.000000116 5 7 0.000000024 -0.000000009 0.000000579 6 7 0.000000626 -0.000000320 0.000000547 7 7 0.000000273 -0.000000149 0.000000887 8 7 -0.000000119 0.000000021 -0.000000514 9 7 -0.000000563 -0.000001389 -0.000000863 10 6 0.000000174 -0.000000251 0.000000547 11 6 0.000000577 0.000000324 0.000000483 12 6 0.000000091 -0.000000070 0.000000299 13 6 0.000000091 0.000000305 0.000000123 14 6 0.000000039 0.000000314 -0.000000071 15 6 -0.000000092 0.000000525 -0.000000213 16 6 0.000000148 -0.000000029 -0.000000099 17 6 -0.000000329 -0.000000181 -0.000000202 18 6 -0.000000481 -0.000000240 -0.000000298 19 6 -0.000000392 -0.000001261 -0.000000698 20 6 -0.000000234 -0.000000561 -0.000000196 21 6 -0.000000231 -0.000000802 -0.000000191 22 6 -0.000000066 -0.000001093 -0.000000621 23 6 -0.000000372 -0.000001019 -0.000000432 24 6 -0.000000286 -0.000000865 -0.000000312 25 6 -0.000000065 -0.000000650 -0.000000595 26 6 0.000000070 0.000000542 0.000000266 27 6 0.000000153 0.000000519 0.000000109 28 6 0.000000060 0.000000812 0.000000172 29 6 0.000000204 0.000000981 0.000000401 30 6 0.000000310 0.000000895 0.000000408 31 6 0.000000232 0.000000730 0.000000173 32 1 0.000000237 -0.000000444 0.000000604 33 1 0.000000320 0.000000315 0.000000693 34 1 -0.000000049 -0.000000051 0.000000006 35 1 0.000000021 0.000000495 0.000000053 36 1 -0.000000067 -0.000000344 -0.000000343 37 1 -0.000000166 -0.000000750 -0.000000355 38 1 -0.000000287 -0.000001168 -0.000000535 39 1 -0.000000352 -0.000000825 -0.000000633 40 1 -0.000000264 -0.000000394 -0.000000523 41 1 0.000000053 0.000000388 0.000000066 42 1 0.000000254 0.000001127 0.000000439 43 1 0.000000302 0.000001073 0.000000527 44 1 0.000000191 0.000000285 0.000000391 45 1 0.000000118 -0.000000042 0.000000348 46 1 -0.000000177 0.000000421 -0.000000369 47 1 -0.000000175 0.000000552 -0.000000378 48 1 -0.000000074 0.000000710 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000062 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -3.91D-11 DEPred=-8.29D-12 R= 4.72D+00 Trust test= 4.72D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.85700270D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 -0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 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3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D30 0.91814 0.00000 0.00000 0.00000 0.00000 0.91814 D31 3.03379 -0.00000 0.00000 0.00000 0.00000 3.03379 D32 -1.13545 0.00000 0.00000 0.00000 0.00000 -1.13545 D33 3.04830 0.00000 0.00000 0.00000 0.00000 3.04830 D34 -1.11923 -0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 0.00000 0.00000 0.00000 0.00000 0.99471 D36 -1.14767 0.00000 0.00000 -0.00000 -0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 -0.00000 -0.00000 0.96798 D38 3.08193 0.00000 0.00000 -0.00000 -0.00000 3.08193 D39 -1.05376 -0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 -0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 0.00000 0.00000 1.01135 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 -0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00000 -0.00000 2.36133 D64 -0.80828 -0.00000 0.00000 0.00000 0.00000 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.070762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977462 6.695196 2 9 0 -2.003128 10.812770 2.790484 3 9 0 2.382340 9.359619 -0.049469 4 8 0 1.084526 8.430852 4.470817 5 7 0 1.112612 11.208233 5.094554 6 7 0 2.114124 10.936095 5.958481 7 7 0 2.699031 12.629224 4.575614 8 7 0 -0.487529 7.380559 6.491536 9 7 0 3.764025 4.202903 11.977353 10 6 0 3.038409 11.812929 5.606698 11 6 0 1.479353 12.215167 4.279707 12 6 0 -0.110889 10.438686 5.110347 13 6 0 -0.054232 9.196518 4.177880 14 6 0 -1.351268 8.341293 4.376551 15 6 0 -1.364431 7.115302 3.453920 16 6 0 -1.472845 7.893718 5.807505 17 6 0 -2.182968 7.278225 8.052156 18 6 0 -0.862869 7.032149 7.771470 19 6 0 2.980637 4.685580 11.266068 20 6 0 0.124825 6.437177 8.682565 21 6 0 -0.109510 6.367910 10.064137 22 6 0 0.820638 5.792467 10.914128 23 6 0 2.016765 5.277912 10.392550 24 6 0 2.266455 5.349251 9.015128 25 6 0 1.326680 5.924073 8.173672 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183171 9.291831 1.968386 28 6 0 1.294979 9.718863 0.653794 29 6 0 0.327567 10.500707 0.041346 30 6 0 -0.791196 10.863460 0.784797 31 6 0 -0.900687 10.436255 2.098349 32 1 0 3.989775 11.868473 6.118717 33 1 0 0.834734 12.611523 3.507635 34 1 0 0.911037 7.992843 5.326939 35 1 0 -2.211546 8.973726 4.140461 36 1 0 -2.733153 7.070298 8.958602 37 1 0 -1.019377 6.782825 10.485359 38 1 0 0.631899 5.746189 11.981248 39 1 0 3.191841 4.951997 8.611898 40 1 0 1.515539 5.972948 7.107176 41 1 0 1.958837 8.682246 2.414588 42 1 0 0.449153 10.815770 -0.988877 43 1 0 -1.580375 11.473011 0.358544 44 1 0 -0.939875 11.090004 4.828556 45 1 0 -0.258184 10.114523 6.141990 46 1 0 -0.481612 6.497545 3.633672 47 1 0 -2.257024 6.511269 3.636144 48 1 0 -1.367284 7.422574 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442846 3.895249 5.611644 2.846697 0.000000 6 N 5.923758 5.196458 6.217128 3.090221 1.350354 7 N 7.629521 5.347569 5.672918 4.499327 2.192085 8 N 2.556217 5.270190 7.411988 2.767269 4.377568 9 N 9.350106 12.702321 13.158466 9.022380 10.172393 10 C 7.206469 5.860757 6.200111 4.067719 2.082461 11 C 6.598675 4.038834 5.264152 3.809653 1.346250 12 C 4.088242 3.016997 5.831318 2.422687 1.445478 13 C 4.036573 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008111 5.879325 2.439262 3.847802 15 C 3.716196 3.810426 5.599016 2.960091 5.057618 16 C 1.738016 4.231369 7.163481 2.935199 4.263672 17 C 1.715054 6.341179 9.529458 4.983077 5.920577 18 C 2.543572 6.356375 8.781548 4.079587 5.339296 19 C 8.190032 11.585159 12.257486 7.987348 9.171811 20 C 3.983391 7.641376 9.480794 4.757583 6.050829 21 C 4.700281 8.732044 10.837188 6.080023 7.044081 22 C 6.074745 9.958448 11.634601 6.967565 7.955075 23 C 6.765588 10.226710 11.217386 6.773258 8.003435 24 C 6.297203 9.318024 9.912789 5.616403 7.143524 25 C 4.981808 7.997856 8.974265 4.478137 6.119571 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594475 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947475 5.162538 30 C 6.927193 2.343956 3.609552 4.798194 4.724125 31 C 5.606862 1.355062 4.068234 3.686641 3.691418 32 H 7.989824 6.935887 6.850161 4.793045 3.124563 33 H 6.787556 3.435590 5.061911 4.297456 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230073 35 H 2.843674 2.290843 6.229624 3.356775 4.117444 36 H 2.449404 7.251532 10.609175 6.046983 6.844216 37 H 4.424574 8.741815 11.366360 6.581574 7.293175 38 H 6.771749 10.820525 12.683023 7.988671 8.802930 39 H 7.122530 9.758342 9.752010 5.804461 7.472309 40 H 4.925498 7.378261 7.964825 3.630076 5.623274 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874430 4.505248 2.596165 5.991644 6.132074 43 H 7.368068 2.555185 4.509546 5.767774 5.454546 44 H 4.155991 2.315405 6.150322 3.361141 2.073026 45 H 3.492621 3.842521 6.773212 2.725883 2.042647 46 H 4.210571 4.652650 5.473501 2.625124 5.183273 47 H 3.465308 4.391187 6.574233 3.943024 5.961786 48 H 4.611167 3.470748 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432217 0.000000 9 N 9.180679 11.266003 7.633308 0.000000 10 C 1.321700 1.358178 5.732459 9.951093 0.000000 11 C 2.203915 1.321597 5.668708 11.343273 2.086470 12 C 2.432577 3.602784 3.376638 10.052647 3.471741 13 C 3.301278 4.418384 2.972954 10.017338 4.295528 14 C 4.609169 5.901771 2.478349 10.053093 5.730164 15 C 5.742093 6.940695 3.172763 10.364943 6.788752 16 C 4.705868 6.430173 1.304637 8.894602 5.979294 17 C 6.019011 8.034517 2.306626 7.760896 7.335298 18 C 5.233566 7.363958 1.378587 6.863107 6.539271 19 C 8.245621 10.389560 6.487468 1.163013 9.101149 20 C 5.623008 7.863526 2.462835 5.393642 6.844607 21 C 6.532172 8.787254 3.732537 4.832383 7.708851 22 C 7.258681 9.510330 4.877772 3.510083 8.326661 23 C 7.189262 9.399150 5.090238 2.592328 8.164226 24 C 6.370175 8.537823 4.251959 3.511639 7.347955 25 C 5.536019 7.732297 2.870938 4.834363 6.648158 26 C 4.037248 4.386132 4.430074 11.353616 4.670798 27 C 4.414877 4.498185 5.186819 11.521173 4.799496 28 C 5.503849 5.081558 6.536377 12.835302 5.652956 29 C 6.196276 5.542023 7.211426 13.926229 6.328012 30 C 5.934069 5.447009 6.692510 13.798057 6.230417 31 C 4.923367 4.889164 5.367315 12.578114 5.451625 32 H 2.100731 2.150797 6.350324 9.650676 1.081825 33 H 3.232730 2.148603 6.165633 12.289091 3.146427 34 H 3.241759 5.025679 1.920198 8.168916 4.381443 35 H 5.086012 6.137247 3.322344 10.949204 6.145971 36 H 6.887758 8.923053 3.350449 7.716744 8.187719 37 H 6.896456 9.106703 4.073177 5.635865 8.097464 38 H 8.087388 10.319526 5.836200 3.491699 9.123131 39 H 6.634119 8.687593 4.891995 3.494971 7.491807 40 H 5.129390 7.219105 2.524414 5.648661 6.218999 41 H 4.202753 4.560325 4.929564 10.713062 4.599590 42 H 7.145096 6.270098 8.284602 14.927877 7.155430 43 H 6.730297 6.118319 7.453594 14.711009 6.999417 44 H 3.259958 3.959143 4.090245 10.984723 4.117629 45 H 2.517241 4.185974 2.765744 9.229132 3.746819 46 H 5.642988 6.971459 2.991176 9.638871 6.673582 47 H 6.639223 7.929342 3.469876 10.543119 7.748052 48 H 6.090164 6.953730 4.180073 11.327873 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387402 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897258 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212307 4.789182 4.818857 3.915599 4.673363 18 C 6.673986 4.387658 4.272268 3.671221 4.347380 19 C 10.380644 8.974891 8.933163 8.921608 9.263521 20 C 7.389525 5.369207 5.285662 4.934194 5.478729 21 C 8.377024 6.411806 6.530857 6.146937 6.769666 22 C 9.257458 7.492594 7.598026 7.345311 7.885374 23 C 9.261812 7.685191 7.633258 7.544547 7.934297 24 C 8.377622 6.841157 6.601971 6.599744 6.872357 25 C 7.400279 5.642011 5.346229 5.237603 5.562118 26 C 3.316569 2.517995 1.524988 2.537874 2.998597 27 C 3.738425 3.586334 2.534190 3.623005 3.665292 28 C 4.405993 4.728158 3.809514 4.770665 4.657434 29 C 4.714837 5.088307 4.354032 5.125970 5.096027 30 C 4.381427 4.399277 3.851600 4.424444 4.636971 31 C 3.686114 3.113827 2.564739 3.127634 3.616817 32 H 3.131193 4.458312 5.221128 6.633466 7.639456 33 H 1.081077 2.860788 3.591900 4.875293 5.920106 34 H 4.387220 2.659585 1.923777 2.478443 3.075066 35 H 4.914170 2.738530 2.169111 1.093521 2.154688 36 H 8.130618 5.747293 5.878158 4.951790 5.672473 37 H 8.617663 6.563644 6.822149 6.313201 7.047747 38 H 10.093542 8.353475 8.559679 8.276408 8.864261 39 H 8.628681 7.298811 6.943592 7.075686 7.214169 40 H 6.852823 5.155134 4.629942 4.613454 4.790144 41 H 4.023693 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176761 6.059785 43 H 5.028743 5.080241 4.700942 5.099463 5.349543 44 H 2.723948 1.091256 2.189299 2.815841 4.227070 45 H 3.301490 1.091359 2.177626 2.730558 4.176700 46 H 6.078976 4.224997 2.786265 2.169696 1.092385 47 H 6.849025 4.712089 3.515158 2.172001 1.093063 48 H 5.880958 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402392 26 C 3.865350 6.248257 5.758513 10.297914 6.766871 27 C 4.873190 7.238630 6.555016 10.530685 7.372202 28 C 6.128029 8.531623 7.907974 11.865738 8.752136 29 C 6.579246 8.992234 8.555867 12.917000 9.551129 30 C 5.874659 8.222254 7.968543 12.737738 9.099771 31 C 4.533178 6.860410 6.616168 11.497044 7.771500 32 H 6.762820 7.931666 7.047679 8.894242 7.142138 33 H 5.733411 7.629107 7.224372 11.296847 8.087424 34 H 2.433857 4.184537 3.169449 7.105947 3.781329 35 H 2.119229 4.263438 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829289 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034315 2.687010 4.593497 2.152080 41 H 4.889796 7.134984 6.275431 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520282 8.783565 8.671075 13.632539 9.877078 44 H 3.385062 5.144564 5.013268 9.890835 6.134801 45 H 2.553283 3.924043 3.538626 8.137541 4.485989 46 H 2.767200 4.798654 4.189574 8.574605 5.085542 47 H 2.690895 4.482731 4.394987 9.433026 5.580777 48 H 3.436289 5.707285 5.403942 10.242493 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039558 9.081595 9.037360 7.929039 6.717924 27 C 8.704110 9.612663 9.368723 8.147025 7.061726 28 C 10.087419 10.996183 10.727832 9.484154 8.423182 29 C 10.850225 11.858670 11.716587 10.527372 9.385017 30 C 10.333480 11.441868 11.462631 10.367935 9.136653 31 C 8.979486 10.111661 10.193812 9.151515 7.888631 32 H 7.913701 8.364045 8.099007 7.338889 6.830140 33 H 9.102858 10.067565 10.128233 9.226207 8.169204 34 H 5.111063 6.005539 5.852683 4.735871 3.543509 35 H 6.804320 8.074473 8.403944 7.546634 6.171403 36 H 2.932415 4.252807 5.275469 5.287842 4.290943 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674141 7.400717 6.416712 42 H 11.927476 12.924903 12.753908 11.544069 10.423582 43 H 11.064539 12.225130 12.328826 11.279848 10.015883 44 H 7.099224 8.258177 8.572057 7.795138 6.558499 45 H 5.426090 6.528195 6.829016 6.110364 4.919288 46 H 6.442526 7.429538 7.308339 6.150652 4.920405 47 H 6.778751 7.934591 8.089219 7.123596 5.811789 48 H 7.832752 8.935564 8.935739 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641967 5.633947 6.461279 7.226132 7.233148 33 H 3.159584 3.675738 4.089464 4.089978 3.621218 34 H 3.196342 3.611275 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314802 9.602634 10.032606 9.217938 37 H 8.342170 9.147960 10.518376 11.167557 10.526375 38 H 10.059764 10.636395 12.022189 12.855323 12.392425 39 H 8.152420 8.185669 9.468501 10.604085 10.586477 40 H 5.899045 6.126387 7.465029 8.475721 8.319292 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929831 4.987089 4.052828 45 H 3.462661 4.491470 5.717443 6.140855 5.435487 46 H 3.324067 3.654137 4.734220 5.439200 5.222370 47 H 4.008190 4.727355 5.639131 5.959724 5.405590 48 H 2.666692 3.192153 3.927898 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490856 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012589 4.964665 0.000000 35 H 2.833296 7.123864 4.786842 3.481434 0.000000 36 H 7.858160 8.734139 8.552663 5.226871 5.206688 37 H 9.148966 8.367974 9.279013 5.639143 6.817554 38 H 11.046142 9.117399 10.907615 7.028883 8.943160 39 H 9.447339 7.395289 9.501463 5.023920 8.084841 40 H 7.130751 6.469630 7.582273 2.759464 5.630029 41 H 3.369485 5.291250 4.230553 3.170955 4.522797 42 H 3.390732 8.010123 4.857162 6.933383 6.064862 43 H 2.136295 8.022627 4.128648 6.557717 4.576866 44 H 2.807660 5.154801 2.684975 3.642344 2.563056 45 H 4.106988 4.595872 3.790687 2.555956 3.020457 46 H 4.248092 7.417251 6.255348 2.653778 3.062839 47 H 4.428317 8.595656 6.840218 3.884644 2.513981 48 H 3.064998 7.890090 5.743623 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313148 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301822 4.959450 4.305411 0.000000 40 H 4.762704 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809932 10.094661 7.337691 5.436652 42 H 11.095404 12.250687 13.926888 11.579338 9.494007 43 H 9.730045 11.174298 13.144500 11.550564 9.240098 44 H 6.035824 7.110382 9.065751 8.310228 6.115998 45 H 4.829708 5.526707 7.346532 6.682425 4.607638 46 H 5.809679 6.878677 8.454967 6.376967 4.040921 47 H 5.372874 6.965433 8.864084 7.541856 5.154618 48 H 6.703387 8.112804 9.925003 8.087717 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987247 4.531880 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494978 6.393853 6.057145 4.767435 4.407279 47 H 4.896818 6.873351 5.984931 4.911369 4.822662 48 H 3.556675 5.131637 4.543201 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497520037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000026 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3642 725. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 0.000000135 -0.000000235 2 9 0.000000240 0.000000677 0.000000398 3 9 0.000000118 0.000000787 0.000000168 4 8 -0.000000064 0.000000132 0.000000130 5 7 0.000000421 -0.000000032 0.000000404 6 7 -0.000000033 -0.000000157 0.000000421 7 7 0.000000420 -0.000000004 0.000000631 8 7 -0.000000108 -0.000000180 -0.000000073 9 7 -0.000000320 -0.000001534 -0.000000647 10 6 0.000000320 -0.000000321 0.000000653 11 6 0.000000203 0.000000059 0.000000767 12 6 0.000000162 0.000000193 0.000000364 13 6 0.000000059 0.000000156 0.000000109 14 6 -0.000000039 0.000000403 -0.000000035 15 6 -0.000000114 0.000000503 -0.000000294 16 6 -0.000000116 0.000000160 -0.000000105 17 6 -0.000000029 -0.000000289 -0.000000250 18 6 0.000000003 -0.000000298 -0.000000333 19 6 -0.000000643 -0.000001115 -0.000000892 20 6 -0.000000182 -0.000000565 -0.000000424 21 6 -0.000000215 -0.000000788 -0.000000399 22 6 -0.000000257 -0.000001044 -0.000000473 23 6 -0.000000183 -0.000001101 -0.000000553 24 6 -0.000000312 -0.000000800 -0.000000470 25 6 -0.000000288 -0.000000557 -0.000000425 26 6 0.000000104 0.000000520 0.000000179 27 6 0.000000050 0.000000571 0.000000167 28 6 0.000000196 0.000000756 0.000000238 29 6 0.000000202 0.000000961 0.000000334 30 6 0.000000201 0.000000958 0.000000412 31 6 0.000000253 0.000000661 0.000000408 32 1 0.000000335 -0.000000441 0.000000636 33 1 0.000000419 0.000000279 0.000000768 34 1 -0.000000024 0.000000014 -0.000000226 35 1 0.000000066 0.000000430 0.000000070 36 1 -0.000000204 -0.000000354 -0.000000248 37 1 -0.000000220 -0.000000796 -0.000000319 38 1 -0.000000324 -0.000001196 -0.000000503 39 1 -0.000000365 -0.000000781 -0.000000632 40 1 -0.000000234 -0.000000384 -0.000000409 41 1 0.000000027 0.000000403 0.000000019 42 1 0.000000248 0.000001149 0.000000389 43 1 0.000000298 0.000001085 0.000000505 44 1 0.000000260 0.000000200 0.000000495 45 1 0.000000162 -0.000000082 0.000000223 46 1 -0.000000170 0.000000382 -0.000000369 47 1 -0.000000158 0.000000559 -0.000000379 48 1 -0.000000079 0.000000684 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001534 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000043 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 4.82D-11 DEPred=-9.07D-12 R=-5.31D+00 Trust test=-5.31D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.84388841D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00001 -0.00001 -1.56633 D15 2.57044 -0.00000 0.00000 -0.00001 -0.00001 2.57043 D16 0.53114 -0.00000 0.00000 -0.00002 -0.00002 0.53112 D17 1.54006 -0.00000 0.00000 -0.00001 -0.00001 1.54005 D18 -0.60636 -0.00000 0.00000 -0.00002 -0.00002 -0.60638 D19 -2.64566 -0.00000 0.00000 -0.00002 -0.00002 -2.64568 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 -0.00000 0.00000 -0.00000 -0.00000 0.91814 D31 3.03379 0.00000 0.00000 -0.00000 -0.00000 3.03379 D32 -1.13545 -0.00000 0.00000 -0.00000 -0.00000 -1.13545 D33 3.04830 -0.00000 0.00000 -0.00000 -0.00000 3.04830 D34 -1.11923 0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 -0.00000 0.00000 0.00000 0.00000 0.99471 D36 -1.14767 -0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08193 -0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 -0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 0.00000 0.00000 0.00000 0.00000 2.36133 D64 -0.80828 0.00000 0.00000 -0.00000 -0.00000 -0.80828 D65 -1.77116 0.00000 0.00000 0.00000 0.00000 -1.77116 D66 1.34241 -0.00000 0.00000 -0.00000 -0.00000 1.34241 D67 0.30103 0.00000 0.00000 0.00000 0.00000 0.30103 D68 -2.86858 -0.00000 0.00000 -0.00000 -0.00000 -2.86858 D69 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 0.00000 0.00000 3.10316 D72 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02291 D73 2.86903 0.00000 0.00000 0.00003 0.00003 2.86905 D74 -0.27416 0.00000 0.00000 0.00003 0.00003 -0.27413 D75 -0.28888 0.00000 0.00000 0.00003 0.00003 -0.28885 D76 2.85112 0.00000 0.00000 0.00003 0.00003 2.85115 D77 3.12941 -0.00000 0.00000 0.00000 0.00000 3.12941 D78 -0.03135 0.00000 0.00000 0.00000 0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 0.00000 0.00000 -0.01061 D80 3.11181 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D82 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D83 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D84 3.14088 0.00000 0.00000 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0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.010250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977467 6.695199 2 9 0 -2.003127 10.812775 2.790486 3 9 0 2.382331 9.359608 -0.049473 4 8 0 1.084526 8.430856 4.470818 5 7 0 1.112617 11.208236 5.094549 6 7 0 2.114122 10.936105 5.958487 7 7 0 2.699046 12.629212 4.575601 8 7 0 -0.487528 7.380564 6.491539 9 7 0 3.764024 4.202901 11.977354 10 6 0 3.038413 11.812930 5.606698 11 6 0 1.479367 12.215157 4.279692 12 6 0 -0.110887 10.438692 5.110345 13 6 0 -0.054232 9.196522 4.177881 14 6 0 -1.351268 8.341299 4.376555 15 6 0 -1.364434 7.115306 3.453925 16 6 0 -1.472844 7.893725 5.807509 17 6 0 -2.182968 7.278227 8.052158 18 6 0 -0.862869 7.032152 7.771473 19 6 0 2.980637 4.685577 11.266068 20 6 0 0.124825 6.437177 8.682567 21 6 0 -0.109525 6.367878 10.064135 22 6 0 0.820623 5.792435 10.914125 23 6 0 2.016764 5.277910 10.392551 24 6 0 2.266469 5.349280 9.015133 25 6 0 1.326694 5.924103 8.173678 26 6 0 0.066391 9.648061 2.726278 27 6 0 1.183167 9.291827 1.968383 28 6 0 1.294973 9.718856 0.653791 29 6 0 0.327561 10.500701 0.041343 30 6 0 -0.791200 10.863459 0.784796 31 6 0 -0.900688 10.436257 2.098349 32 1 0 3.989776 11.868475 6.118722 33 1 0 0.834755 12.611506 3.507611 34 1 0 0.911036 7.992846 5.326940 35 1 0 -2.211546 8.973731 4.140465 36 1 0 -2.733155 7.070300 8.958603 37 1 0 -1.019405 6.782768 10.485355 38 1 0 0.631871 5.746132 11.981242 39 1 0 3.191866 4.952050 8.611906 40 1 0 1.515565 5.973001 7.107185 41 1 0 1.958832 8.682241 2.414585 42 1 0 0.449145 10.815762 -0.988881 43 1 0 -1.580378 11.473010 0.358543 44 1 0 -0.939872 11.090011 4.828555 45 1 0 -0.258180 10.114530 6.141988 46 1 0 -0.481616 6.497547 3.633677 47 1 0 -2.257028 6.511274 3.636151 48 1 0 -1.367288 7.422576 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642178 4.246252 4.793737 0.000000 5 N 5.442850 3.895248 5.611646 2.846694 0.000000 6 N 5.923758 5.196459 6.217143 3.090226 1.350354 7 N 7.629525 5.347570 5.672912 4.499316 2.192085 8 N 2.556217 5.270191 7.411987 2.767270 4.377569 9 N 9.350106 12.702323 13.158468 9.022383 10.172398 10 C 7.206470 5.860759 6.200122 4.067717 2.082461 11 C 6.598681 4.038834 5.264141 3.809641 1.346250 12 C 4.088245 3.016995 5.831320 2.422686 1.445479 13 C 4.036573 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716193 3.810427 5.599013 2.960092 5.057618 16 C 1.738015 4.231369 7.163479 2.935199 4.263672 17 C 1.715054 6.341181 9.529457 4.983078 5.920583 18 C 2.543572 6.356377 8.781547 4.079588 5.339301 19 C 8.190033 11.585161 12.257488 7.987351 9.171816 20 C 3.983391 7.641378 9.480795 4.757585 6.050835 21 C 4.700280 8.732056 10.837198 6.080035 7.044108 22 C 6.074744 9.958459 11.634610 6.967576 7.955101 23 C 6.765589 10.226713 11.217387 6.773261 8.003441 24 C 6.297205 9.318018 9.912782 5.616396 7.143508 25 C 4.981809 7.997849 8.974257 4.478128 6.119553 26 C 5.266009 2.375623 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648241 3.667494 28 C 7.594473 4.079165 1.343870 4.033972 4.687413 29 C 7.840895 3.617635 2.352110 4.947475 5.162540 30 C 6.927193 2.343956 3.609552 4.798194 4.724126 31 C 5.606862 1.355061 4.068234 3.686640 3.691418 32 H 7.989823 6.935888 6.850177 4.793046 3.124562 33 H 6.787565 3.435589 5.061885 4.297439 2.136527 34 H 4.110213 4.783089 5.739213 0.977187 3.230073 35 H 2.843673 2.290844 6.229622 3.356775 4.117444 36 H 2.449403 7.251533 10.609174 6.046984 6.844223 37 H 4.424572 8.741835 11.366377 6.581594 7.293221 38 H 6.771748 10.820540 12.683038 7.988686 8.802967 39 H 7.122531 9.758329 9.751996 5.804445 7.472278 40 H 4.925501 7.378245 7.964807 3.630052 5.623233 41 H 6.562143 4.514155 2.590321 2.248488 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132076 43 H 7.368068 2.555185 4.509547 5.767774 5.454547 44 H 4.155995 2.315405 6.150324 3.361141 2.073027 45 H 3.492626 3.842520 6.773212 2.725881 2.042646 46 H 4.210568 4.652651 5.473498 2.625127 5.183272 47 H 3.465303 4.391187 6.574229 3.943025 5.961785 48 H 4.611164 3.470749 4.882387 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432214 0.000000 9 N 9.180685 11.266004 7.633309 0.000000 10 C 1.321701 1.358179 5.732458 9.951096 0.000000 11 C 2.203915 1.321597 5.668706 11.343276 2.086470 12 C 2.432576 3.602784 3.376640 10.052653 3.471741 13 C 3.301283 4.418380 2.972956 10.017341 4.295529 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742097 6.940690 3.172763 10.364942 6.788752 16 C 4.705868 6.430171 1.304637 8.894602 5.979292 17 C 6.019012 8.034523 2.306626 7.760896 7.335300 18 C 5.233568 7.363961 1.378587 6.863107 6.539273 19 C 8.245627 10.389561 6.487468 1.163013 9.101151 20 C 5.623012 7.863529 2.462836 5.393642 6.844610 21 C 6.532200 8.787284 3.732540 4.832382 7.708880 22 C 7.258707 9.510357 4.877774 3.510083 8.326688 23 C 7.189268 9.399152 5.090238 2.592327 8.164229 24 C 6.370157 8.537797 4.251957 3.511639 7.347931 25 C 5.535998 7.732270 2.870935 4.834363 6.648132 26 C 4.037256 4.386129 4.430075 11.353619 4.670802 27 C 4.414890 4.498179 5.186819 11.521176 4.799503 28 C 5.503863 5.081554 6.536377 12.835305 5.652965 29 C 6.196287 5.542021 7.211426 13.926232 6.328020 30 C 5.934076 5.447009 6.692510 13.798060 6.230423 31 C 4.923372 4.889163 5.367316 12.578116 5.451629 32 H 2.100731 2.150797 6.350322 9.650677 1.081825 33 H 3.232730 2.148603 6.165631 12.289093 3.146427 34 H 3.241765 5.025672 1.920199 8.168919 4.381442 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887759 8.923061 3.350449 7.716746 8.187722 37 H 6.896501 9.106754 4.073183 5.635864 8.097512 38 H 8.087426 10.319570 5.836203 3.491699 9.123173 39 H 6.634085 8.687546 4.891991 3.494972 7.491762 40 H 5.129345 7.219051 2.524408 5.648661 6.218946 41 H 4.202769 4.560317 4.929563 10.713065 4.599597 42 H 7.145107 6.270097 8.284602 14.927880 7.155440 43 H 6.730302 6.118321 7.453595 14.711012 6.999422 44 H 3.259955 3.959147 4.090248 10.984728 4.117629 45 H 2.517235 4.185974 2.765747 9.229137 3.746815 46 H 5.642995 6.971452 2.991176 9.638869 6.673583 47 H 6.639226 7.929338 3.469876 10.543117 7.748052 48 H 6.090169 6.953725 4.180073 11.327872 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387396 1.554248 0.000000 14 C 4.798818 2.544809 1.566263 0.000000 15 C 5.897251 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969482 2.522980 1.504239 2.481340 17 C 7.212315 4.789188 4.818859 3.915598 4.673359 18 C 6.673990 4.387663 4.272270 3.671221 4.347378 19 C 10.380647 8.974896 8.933166 8.921608 9.263520 20 C 7.389530 5.369213 5.285665 4.934194 5.478727 21 C 8.377053 6.411829 6.530870 6.146940 6.769661 22 C 9.257484 7.492615 7.598038 7.345314 7.885369 23 C 9.261816 7.685198 7.633261 7.544548 7.934296 24 C 8.377601 6.841147 6.601965 6.599743 6.872360 25 C 7.400257 5.641999 5.346221 5.237600 5.562122 26 C 3.316561 2.517995 1.524987 2.537873 2.998596 27 C 3.738415 3.586335 2.534190 3.623004 3.665289 28 C 4.405983 4.728159 3.809514 4.770663 4.657431 29 C 4.714830 5.088307 4.354032 5.125969 5.096025 30 C 4.381423 4.399276 3.851600 4.424444 4.636971 31 C 3.686110 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221130 6.633466 7.639458 33 H 1.081077 2.860789 3.591890 4.875287 5.920095 34 H 4.387213 2.659586 1.923776 2.478441 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130627 5.747299 5.878159 4.951789 5.672469 37 H 8.617712 6.563681 6.822170 6.313208 7.047740 38 H 10.093582 8.353504 8.559695 8.276412 8.864254 39 H 8.628642 7.298791 6.943579 7.075682 7.214174 40 H 6.852776 5.155105 4.629922 4.613448 4.790152 41 H 4.023681 3.825700 2.725091 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176760 6.059783 43 H 5.028741 5.080240 4.700942 5.099463 5.349542 44 H 2.723953 1.091256 2.189300 2.815843 4.227072 45 H 3.301492 1.091358 2.177626 2.730558 4.176700 46 H 6.078968 4.224998 2.786266 2.169697 1.092385 47 H 6.849020 4.712089 3.515158 2.172001 1.093063 48 H 5.880951 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029183 2.503015 3.718048 1.403015 22 C 5.979376 4.406812 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944254 3.764506 2.453007 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758515 10.297917 6.766873 27 C 4.873189 7.238630 6.555016 10.530688 7.372203 28 C 6.128028 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992234 8.555867 12.917002 9.551131 30 C 5.874658 8.222254 7.968544 12.737741 9.099773 31 C 4.533178 6.860411 6.616169 11.497046 7.771502 32 H 6.762818 7.931666 7.047679 8.894243 7.142139 33 H 5.733411 7.629117 7.224377 11.296849 8.087429 34 H 2.433856 4.184538 3.169450 7.105950 3.781332 35 H 2.119229 4.263437 4.332768 9.804144 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742227 2.729809 4.583454 2.163039 38 H 6.867092 5.070339 4.648683 2.674500 3.408210 39 H 6.186890 5.883304 4.634008 2.675855 3.408422 40 H 3.782714 4.034320 2.687011 4.593496 2.152080 41 H 4.889795 7.134984 6.275431 9.765560 6.905903 42 H 7.643511 10.058955 9.632283 13.934540 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385064 5.144570 5.013273 9.890841 6.134806 45 H 2.553284 3.924051 3.538633 8.137546 4.485996 46 H 2.767199 4.798650 4.189571 8.574603 5.085539 47 H 2.690894 4.482725 4.394983 9.433024 5.580773 48 H 3.436289 5.707282 5.403940 10.242492 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039570 9.081606 9.037362 7.929033 6.717916 27 C 8.704121 9.612673 9.368726 8.147018 7.061717 28 C 10.087429 10.996193 10.727835 9.484147 8.423174 29 C 10.850236 11.858680 11.716590 10.527365 9.385009 30 C 10.333492 11.441878 11.462634 10.367929 9.136645 31 C 8.979498 10.111672 10.193815 9.151509 7.888624 32 H 7.913729 8.364072 8.099009 7.338862 6.830111 33 H 9.102886 10.067591 10.128236 9.226187 8.169182 34 H 5.111074 6.005550 5.852686 4.735864 3.543500 35 H 6.804324 8.074476 8.403945 7.546632 6.171400 36 H 2.932410 4.252804 5.275471 5.287848 4.290949 37 H 1.085100 2.133144 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255300 9.049237 8.674144 7.400710 6.416703 42 H 11.927486 12.924913 12.753910 11.544063 10.423575 43 H 11.064551 12.225140 12.328829 11.279843 10.015876 44 H 7.099246 8.258197 8.572063 7.795129 6.558488 45 H 5.426115 6.528217 6.829022 6.110353 4.919275 46 H 6.442519 7.429531 7.308338 6.150655 4.920410 47 H 6.778739 7.934581 8.089217 7.123602 5.811797 48 H 7.832748 8.935561 8.935738 7.822564 6.540415 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641973 5.633958 6.461292 7.226144 7.233157 33 H 3.159568 3.675715 4.089439 4.089958 3.621204 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342190 9.147978 10.518394 11.167576 10.526394 38 H 10.059780 10.636410 12.022204 12.855339 12.392440 39 H 8.152407 8.185654 9.468487 10.604072 10.586464 40 H 5.899027 6.126367 7.465011 8.475704 8.319275 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929833 4.987091 4.052829 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324067 3.654135 4.734218 5.439198 5.222370 47 H 4.008189 4.727353 5.639128 5.959721 5.405589 48 H 2.666691 3.192150 3.927894 4.235058 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490862 0.000000 33 H 3.119213 4.162229 0.000000 34 H 4.435809 5.012590 4.964654 0.000000 35 H 2.833296 7.123864 4.786842 3.481433 0.000000 36 H 7.858161 8.734141 8.552675 5.226873 5.206686 37 H 9.148986 8.368022 9.279062 5.639161 6.817562 38 H 11.046157 9.117442 10.907655 7.028898 8.943165 39 H 9.447325 7.395240 9.501425 5.023906 8.084836 40 H 7.130734 6.469575 7.582228 2.759439 5.630024 41 H 3.369485 5.291262 4.230529 3.170954 4.522796 42 H 3.390732 8.010137 4.857142 6.933382 6.064862 43 H 2.136296 8.022635 4.128640 6.557717 4.576866 44 H 2.807661 5.154800 2.684984 3.642345 2.563057 45 H 4.106988 4.595867 3.790691 2.555956 3.020457 46 H 4.248092 7.417254 6.255335 2.653778 3.062839 47 H 4.428316 8.595657 6.840210 3.884643 2.513980 48 H 3.064998 7.890094 5.743609 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313133 0.000000 38 H 4.713084 2.457439 0.000000 39 H 6.301829 4.959450 4.305411 0.000000 40 H 4.762713 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809950 10.094676 7.337676 5.436631 42 H 11.095403 12.250705 13.926903 11.579324 9.493991 43 H 9.730045 11.174318 13.144516 11.550551 9.240083 44 H 6.035829 7.110418 9.065779 8.310209 6.115972 45 H 4.829716 5.526747 7.346562 6.682403 4.607606 46 H 5.809674 6.878667 8.454959 6.376974 4.040933 47 H 5.372868 6.965416 8.864070 7.541868 5.154636 48 H 6.703383 8.112799 9.924998 8.087720 5.702608 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987249 4.531881 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494976 6.393852 6.057146 4.767437 4.407280 47 H 4.896815 6.873348 5.984930 4.911370 4.822662 48 H 3.556672 5.131635 4.543201 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497690124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000024 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3144 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 725. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 0.000000021 -0.000000033 2 9 0.000000196 0.000000690 0.000000393 3 9 0.000000105 0.000000817 0.000000160 4 8 0.000000061 0.000000090 -0.000000170 5 7 0.000000038 0.000000011 0.000000527 6 7 0.000000455 -0.000000330 0.000000464 7 7 0.000000304 -0.000000097 0.000000856 8 7 -0.000000113 -0.000000047 -0.000000318 9 7 -0.000000502 -0.000001427 -0.000000811 10 6 0.000000261 -0.000000213 0.000000558 11 6 0.000000507 0.000000160 0.000000609 12 6 0.000000172 0.000000009 0.000000325 13 6 0.000000090 0.000000390 0.000000139 14 6 0.000000028 0.000000287 -0.000000052 15 6 -0.000000111 0.000000506 -0.000000231 16 6 -0.000000009 0.000000048 -0.000000152 17 6 -0.000000197 -0.000000181 -0.000000271 18 6 -0.000000284 -0.000000340 -0.000000162 19 6 -0.000000232 -0.000001358 -0.000000540 20 6 -0.000000227 -0.000000549 -0.000000340 21 6 -0.000000243 -0.000000769 -0.000000358 22 6 -0.000000248 -0.000001017 -0.000000522 23 6 -0.000000412 -0.000000992 -0.000000536 24 6 -0.000000338 -0.000000798 -0.000000596 25 6 -0.000000174 -0.000000614 -0.000000488 26 6 0.000000132 0.000000507 0.000000226 27 6 0.000000151 0.000000522 0.000000107 28 6 0.000000091 0.000000779 0.000000216 29 6 0.000000231 0.000000976 0.000000362 30 6 0.000000279 0.000000917 0.000000395 31 6 0.000000137 0.000000757 0.000000262 32 1 0.000000255 -0.000000439 0.000000611 33 1 0.000000336 0.000000318 0.000000695 34 1 -0.000000076 -0.000000076 0.000000059 35 1 0.000000033 0.000000496 0.000000048 36 1 -0.000000101 -0.000000362 -0.000000293 37 1 -0.000000181 -0.000000752 -0.000000327 38 1 -0.000000283 -0.000001181 -0.000000493 39 1 -0.000000330 -0.000000836 -0.000000616 40 1 -0.000000251 -0.000000404 -0.000000481 41 1 0.000000039 0.000000400 0.000000056 42 1 0.000000253 0.000001131 0.000000429 43 1 0.000000294 0.000001077 0.000000524 44 1 0.000000212 0.000000248 0.000000394 45 1 0.000000107 -0.000000055 0.000000338 46 1 -0.000000162 0.000000413 -0.000000366 47 1 -0.000000173 0.000000555 -0.000000376 48 1 -0.000000072 0.000000711 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000036 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -3.41D-11 DEPred=-9.01D-12 R= 3.79D+00 Trust test= 3.79D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.03526146D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 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0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.643099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977463 6.695197 2 9 0 -2.003128 10.812771 2.790484 3 9 0 2.382338 9.359618 -0.049470 4 8 0 1.084526 8.430852 4.470817 5 7 0 1.112613 11.208234 5.094553 6 7 0 2.114124 10.936097 5.958482 7 7 0 2.699033 12.629223 4.575612 8 7 0 -0.487529 7.380560 6.491537 9 7 0 3.764025 4.202902 11.977353 10 6 0 3.038410 11.812929 5.606698 11 6 0 1.479355 12.215166 4.279705 12 6 0 -0.110889 10.438687 5.110347 13 6 0 -0.054232 9.196519 4.177880 14 6 0 -1.351268 8.341294 4.376552 15 6 0 -1.364431 7.115303 3.453921 16 6 0 -1.472845 7.893719 5.807506 17 6 0 -2.182968 7.278225 8.052157 18 6 0 -0.862869 7.032150 7.771471 19 6 0 2.980637 4.685579 11.266068 20 6 0 0.124825 6.437177 8.682566 21 6 0 -0.109512 6.367905 10.064136 22 6 0 0.820636 5.792461 10.914128 23 6 0 2.016765 5.277911 10.392550 24 6 0 2.266457 5.349255 9.015129 25 6 0 1.326682 5.924078 8.173673 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183171 9.291830 1.968385 28 6 0 1.294978 9.718862 0.653794 29 6 0 0.327566 10.500706 0.041345 30 6 0 -0.791197 10.863460 0.784797 31 6 0 -0.900687 10.436255 2.098349 32 1 0 3.989775 11.868474 6.118717 33 1 0 0.834737 12.611521 3.507632 34 1 0 0.911037 7.992843 5.326940 35 1 0 -2.211546 8.973727 4.140462 36 1 0 -2.733153 7.070298 8.958602 37 1 0 -1.019382 6.782816 10.485359 38 1 0 0.631894 5.746180 11.981247 39 1 0 3.191845 4.952005 8.611899 40 1 0 1.515543 5.972956 7.107177 41 1 0 1.958836 8.682245 2.414587 42 1 0 0.449151 10.815768 -0.988878 43 1 0 -1.580376 11.473010 0.358544 44 1 0 -0.939874 11.090005 4.828555 45 1 0 -0.258184 10.114524 6.141989 46 1 0 -0.481612 6.497545 3.633673 47 1 0 -2.257025 6.511269 3.636145 48 1 0 -1.367285 7.422574 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442847 3.895249 5.611644 2.846697 0.000000 6 N 5.923759 5.196459 6.217130 3.090221 1.350354 7 N 7.629522 5.347570 5.672918 4.499325 2.192085 8 N 2.556217 5.270190 7.411988 2.767269 4.377568 9 N 9.350106 12.702321 13.158466 9.022381 10.172394 10 C 7.206469 5.860758 6.200113 4.067718 2.082461 11 C 6.598677 4.038834 5.264151 3.809651 1.346250 12 C 4.088242 3.016997 5.831319 2.422687 1.445478 13 C 4.036573 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847801 15 C 3.716195 3.810426 5.599016 2.960091 5.057618 16 C 1.738016 4.231369 7.163481 2.935199 4.263672 17 C 1.715054 6.341179 9.529458 4.983078 5.920578 18 C 2.543572 6.356376 8.781548 4.079587 5.339297 19 C 8.190032 11.585159 12.257487 7.987349 9.171812 20 C 3.983391 7.641376 9.480795 4.757583 6.050830 21 C 4.700281 8.732046 10.837190 6.080025 7.044085 22 C 6.074745 9.958450 11.634603 6.967567 7.955080 23 C 6.765589 10.226711 11.217386 6.773258 8.003436 24 C 6.297203 9.318023 9.912788 5.616402 7.143522 25 C 4.981808 7.997854 8.974264 4.478136 6.119568 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594475 4.079165 1.343870 4.033972 4.687412 29 C 7.840896 3.617635 2.352110 4.947475 5.162539 30 C 6.927193 2.343956 3.609552 4.798194 4.724125 31 C 5.606862 1.355062 4.068234 3.686641 3.691418 32 H 7.989824 6.935887 6.850163 4.793045 3.124563 33 H 6.787558 3.435590 5.061908 4.297454 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230073 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449403 7.251532 10.609175 6.046983 6.844218 37 H 4.424573 8.741818 11.366363 6.581577 7.293183 38 H 6.771749 10.820527 12.683025 7.988673 8.802936 39 H 7.122530 9.758340 9.752008 5.804458 7.472304 40 H 4.925498 7.378258 7.964823 3.630072 5.623268 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874429 4.505248 2.596165 5.991644 6.132075 43 H 7.368068 2.555185 4.509546 5.767774 5.454546 44 H 4.155992 2.315405 6.150322 3.361141 2.073026 45 H 3.492622 3.842521 6.773212 2.725883 2.042647 46 H 4.210571 4.652650 5.473501 2.625124 5.183272 47 H 3.465306 4.391186 6.574233 3.943024 5.961785 48 H 4.611166 3.470748 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432216 0.000000 9 N 9.180680 11.266004 7.633308 0.000000 10 C 1.321700 1.358178 5.732459 9.951094 0.000000 11 C 2.203915 1.321597 5.668708 11.343274 2.086470 12 C 2.432577 3.602784 3.376638 10.052648 3.471741 13 C 3.301279 4.418384 2.972955 10.017338 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742093 6.940695 3.172763 10.364942 6.788752 16 C 4.705868 6.430173 1.304637 8.894602 5.979293 17 C 6.019012 8.034518 2.306626 7.760896 7.335298 18 C 5.233567 7.363959 1.378587 6.863107 6.539272 19 C 8.245622 10.389561 6.487468 1.163013 9.101150 20 C 5.623009 7.863527 2.462835 5.393642 6.844608 21 C 6.532177 8.787259 3.732537 4.832382 7.708856 22 C 7.258686 9.510334 4.877772 3.510083 8.326666 23 C 7.189263 9.399151 5.090238 2.592327 8.164227 24 C 6.370172 8.537819 4.251958 3.511639 7.347952 25 C 5.536016 7.732293 2.870938 4.834363 6.648154 26 C 4.037249 4.386132 4.430074 11.353616 4.670798 27 C 4.414879 4.498184 5.186819 11.521173 4.799497 28 C 5.503851 5.081558 6.536377 12.835302 5.652958 29 C 6.196278 5.542023 7.211426 13.926229 6.328014 30 C 5.934070 5.447009 6.692510 13.798057 6.230419 31 C 4.923368 4.889164 5.367316 12.578114 5.451626 32 H 2.100731 2.150797 6.350324 9.650677 1.081825 33 H 3.232730 2.148603 6.165633 12.289091 3.146427 34 H 3.241759 5.025678 1.920198 8.168916 4.381443 35 H 5.086012 6.137247 3.322344 10.949204 6.145971 36 H 6.887759 8.923055 3.350449 7.716744 8.187720 37 H 6.896464 9.106711 4.073178 5.635865 8.097472 38 H 8.087394 10.319534 5.836200 3.491699 9.123138 39 H 6.634113 8.687586 4.891994 3.494971 7.491800 40 H 5.129382 7.219096 2.524412 5.648661 6.218991 41 H 4.202755 4.560324 4.929564 10.713062 4.599591 42 H 7.145098 6.270099 8.284602 14.927877 7.155432 43 H 6.730298 6.118320 7.453594 14.711010 6.999418 44 H 3.259958 3.959144 4.090245 10.984724 4.117629 45 H 2.517241 4.185974 2.765745 9.229133 3.746818 46 H 5.642989 6.971458 2.991176 9.638870 6.673582 47 H 6.639223 7.929342 3.469876 10.543118 7.748052 48 H 6.090164 6.953730 4.180073 11.327872 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544809 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212308 4.789183 4.818858 3.915598 4.673362 18 C 6.673987 4.387659 4.272269 3.671221 4.347380 19 C 10.380645 8.974892 8.933164 8.921607 9.263520 20 C 7.389526 5.369208 5.285662 4.934194 5.478728 21 C 8.377029 6.411809 6.530860 6.146937 6.769665 22 C 9.257462 7.492598 7.598028 7.345312 7.885373 23 C 9.261813 7.685193 7.633259 7.544547 7.934297 24 C 8.377619 6.841155 6.601970 6.599744 6.872357 25 C 7.400276 5.642010 5.346228 5.237602 5.562118 26 C 3.316568 2.517995 1.524988 2.537874 2.998597 27 C 3.738424 3.586334 2.534190 3.623005 3.665291 28 C 4.405992 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399277 3.851600 4.424444 4.636971 31 C 3.686114 3.113827 2.564739 3.127634 3.616816 32 H 3.131193 4.458312 5.221128 6.633466 7.639456 33 H 1.081077 2.860788 3.591899 4.875292 5.920104 34 H 4.387219 2.659585 1.923776 2.478442 3.075066 35 H 4.914170 2.738530 2.169111 1.093521 2.154688 36 H 8.130620 5.747294 5.878158 4.951790 5.672472 37 H 8.617671 6.563650 6.822152 6.313202 7.047746 38 H 10.093549 8.353480 8.559682 8.276409 8.864260 39 H 8.628675 7.298808 6.943590 7.075685 7.214170 40 H 6.852816 5.155130 4.629939 4.613452 4.790145 41 H 4.023692 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059785 43 H 5.028743 5.080241 4.700942 5.099463 5.349542 44 H 2.723948 1.091256 2.189299 2.815841 4.227070 45 H 3.301491 1.091359 2.177626 2.730558 4.176700 46 H 6.078975 4.224997 2.786265 2.169696 1.092385 47 H 6.849025 4.712089 3.515158 2.172001 1.093063 48 H 5.880958 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402392 26 C 3.865350 6.248258 5.758514 10.297914 6.766871 27 C 4.873190 7.238631 6.555016 10.530685 7.372202 28 C 6.128029 8.531623 7.907974 11.865738 8.752137 29 C 6.579246 8.992234 8.555867 12.917000 9.551130 30 C 5.874659 8.222254 7.968544 12.737739 9.099771 31 C 4.533178 6.860410 6.616168 11.497044 7.771501 32 H 6.762820 7.931666 7.047679 8.894243 7.142139 33 H 5.733411 7.629108 7.224373 11.296848 8.087425 34 H 2.433857 4.184538 3.169449 7.105947 3.781330 35 H 2.119229 4.263438 4.332768 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829290 2.742232 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034316 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275431 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520282 8.783565 8.671075 13.632540 9.877078 44 H 3.385062 5.144566 5.013270 9.890837 6.134802 45 H 2.553283 3.924045 3.538628 8.137542 4.485991 46 H 2.767200 4.798653 4.189574 8.574604 5.085541 47 H 2.690895 4.482729 4.394986 9.433025 5.580776 48 H 3.436289 5.707284 5.403941 10.242492 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081597 9.037360 7.929038 6.717923 27 C 8.704111 9.612665 9.368724 8.147024 7.061724 28 C 10.087421 10.996184 10.727833 9.484153 8.423181 29 C 10.850227 11.858671 11.716588 10.527371 9.385016 30 C 10.333482 11.441869 11.462632 10.367934 9.136651 31 C 8.979488 10.111663 10.193813 9.151514 7.888630 32 H 7.913706 8.364050 8.099008 7.338885 6.830136 33 H 9.102862 10.067569 10.128234 9.226204 8.169201 34 H 5.111064 6.005541 5.852683 4.735869 3.543507 35 H 6.804320 8.074474 8.403944 7.546634 6.171402 36 H 2.932415 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255291 9.049228 8.674142 7.400716 6.416711 42 H 11.927478 12.924904 12.753908 11.544068 10.423581 43 H 11.064541 12.225131 12.328826 11.279847 10.015881 44 H 7.099228 8.258181 8.572059 7.795137 6.558498 45 H 5.426094 6.528199 6.829018 6.110362 4.919287 46 H 6.442525 7.429536 7.308339 6.150652 4.920406 47 H 6.778749 7.934589 8.089218 7.123596 5.811790 48 H 7.832751 8.935564 8.935739 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641968 5.633948 6.461281 7.226134 7.233150 33 H 3.159582 3.675736 4.089461 4.089976 3.621217 34 H 3.196342 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342173 9.147963 10.518379 11.167560 10.526378 38 H 10.059767 10.636397 12.022191 12.855326 12.392427 39 H 8.152418 8.185666 9.468499 10.604083 10.586475 40 H 5.899042 6.126384 7.465026 8.475718 8.319289 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929831 4.987089 4.052828 45 H 3.462661 4.491470 5.717443 6.140855 5.435487 46 H 3.324067 3.654137 4.734219 5.439199 5.222370 47 H 4.008190 4.727355 5.639130 5.959723 5.405590 48 H 2.666692 3.192153 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490857 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012589 4.964664 0.000000 35 H 2.833296 7.123864 4.786842 3.481434 0.000000 36 H 7.858161 8.734140 8.552665 5.226872 5.206688 37 H 9.148970 8.367982 9.279021 5.639146 6.817556 38 H 11.046144 9.117407 10.907622 7.028885 8.943161 39 H 9.447336 7.395282 9.501457 5.023917 8.084840 40 H 7.130748 6.469621 7.582266 2.759460 5.630028 41 H 3.369485 5.291251 4.230550 3.170955 4.522797 42 H 3.390732 8.010125 4.857160 6.933383 6.064862 43 H 2.136295 8.022629 4.128648 6.557717 4.576865 44 H 2.807659 5.154801 2.684975 3.642344 2.563056 45 H 4.106988 4.595872 3.790687 2.555956 3.020456 46 H 4.248092 7.417252 6.255347 2.653778 3.062839 47 H 4.428316 8.595656 6.840217 3.884644 2.513981 48 H 3.064998 7.890090 5.743621 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313146 0.000000 38 H 4.713090 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809935 10.094664 7.337689 5.436649 42 H 11.095404 12.250690 13.926890 11.579336 9.494005 43 H 9.730045 11.174302 13.144503 11.550562 9.240095 44 H 6.035825 7.110389 9.065756 8.310225 6.115994 45 H 4.829710 5.526713 7.346537 6.682422 4.607633 46 H 5.809678 6.878675 8.454966 6.376968 4.040922 47 H 5.372873 6.965430 8.864082 7.541857 5.154620 48 H 6.703386 8.112803 9.925001 8.087717 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987247 4.531880 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494978 6.393853 6.057145 4.767435 4.407279 47 H 4.896818 6.873350 5.984931 4.911369 4.822662 48 H 3.556675 5.131637 4.543201 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497278854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000020 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2254 200. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 0.000000118 -0.000000196 2 9 0.000000244 0.000000680 0.000000389 3 9 0.000000124 0.000000788 0.000000164 4 8 -0.000000054 0.000000125 0.000000124 5 7 0.000000413 -0.000000027 0.000000442 6 7 0.000000024 -0.000000169 0.000000431 7 7 0.000000425 -0.000000018 0.000000660 8 7 -0.000000125 -0.000000163 -0.000000122 9 7 -0.000000400 -0.000001483 -0.000000719 10 6 0.000000307 -0.000000326 0.000000658 11 6 0.000000192 0.000000083 0.000000712 12 6 0.000000163 0.000000174 0.000000354 13 6 0.000000048 0.000000171 0.000000100 14 6 -0.000000038 0.000000403 -0.000000038 15 6 -0.000000108 0.000000505 -0.000000291 16 6 -0.000000058 0.000000123 -0.000000087 17 6 -0.000000069 -0.000000294 -0.000000213 18 6 -0.000000028 -0.000000271 -0.000000385 19 6 -0.000000336 -0.000001307 -0.000000616 20 6 -0.000000207 -0.000000559 -0.000000397 21 6 -0.000000222 -0.000000784 -0.000000440 22 6 -0.000000410 -0.000000973 -0.000000423 23 6 -0.000000308 -0.000001026 -0.000000632 24 6 -0.000000274 -0.000000798 -0.000000636 25 6 -0.000000334 -0.000000527 -0.000000446 26 6 0.000000105 0.000000519 0.000000178 27 6 0.000000041 0.000000569 0.000000177 28 6 0.000000185 0.000000762 0.000000231 29 6 0.000000193 0.000000967 0.000000343 30 6 0.000000211 0.000000949 0.000000419 31 6 0.000000251 0.000000664 0.000000396 32 1 0.000000325 -0.000000444 0.000000633 33 1 0.000000406 0.000000291 0.000000757 34 1 -0.000000015 0.000000011 -0.000000221 35 1 0.000000059 0.000000431 0.000000073 36 1 -0.000000196 -0.000000345 -0.000000267 37 1 -0.000000192 -0.000000802 -0.000000316 38 1 -0.000000296 -0.000001207 -0.000000472 39 1 -0.000000323 -0.000000809 -0.000000614 40 1 -0.000000227 -0.000000392 -0.000000409 41 1 0.000000035 0.000000398 0.000000026 42 1 0.000000249 0.000001148 0.000000392 43 1 0.000000302 0.000001084 0.000000505 44 1 0.000000252 0.000000207 0.000000492 45 1 0.000000163 -0.000000076 0.000000230 46 1 -0.000000174 0.000000387 -0.000000369 47 1 -0.000000162 0.000000557 -0.000000378 48 1 -0.000000079 0.000000685 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001483 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000034 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 5.37D-11 DEPred=-6.64D-12 R=-8.08D+00 Trust test=-8.08D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.78861459D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.818598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977465 6.695198 2 9 0 -2.003127 10.812775 2.790486 3 9 0 2.382331 9.359609 -0.049473 4 8 0 1.084526 8.430855 4.470818 5 7 0 1.112617 11.208235 5.094550 6 7 0 2.114122 10.936103 5.958487 7 7 0 2.699045 12.629212 4.575602 8 7 0 -0.487528 7.380564 6.491539 9 7 0 3.764025 4.202903 11.977354 10 6 0 3.038414 11.812928 5.606698 11 6 0 1.479367 12.215157 4.279694 12 6 0 -0.110886 10.438691 5.110346 13 6 0 -0.054232 9.196521 4.177880 14 6 0 -1.351268 8.341298 4.376555 15 6 0 -1.364434 7.115306 3.453925 16 6 0 -1.472844 7.893724 5.807509 17 6 0 -2.182969 7.278225 8.052158 18 6 0 -0.862869 7.032151 7.771472 19 6 0 2.980637 4.685579 11.266069 20 6 0 0.124825 6.437177 8.682567 21 6 0 -0.109524 6.367880 10.064134 22 6 0 0.820624 5.792437 10.914125 23 6 0 2.016765 5.277911 10.392551 24 6 0 2.266469 5.349280 9.015133 25 6 0 1.326693 5.924102 8.173678 26 6 0 0.066391 9.648061 2.726278 27 6 0 1.183167 9.291827 1.968383 28 6 0 1.294973 9.718856 0.653791 29 6 0 0.327562 10.500702 0.041343 30 6 0 -0.791199 10.863459 0.784796 31 6 0 -0.900688 10.436257 2.098349 32 1 0 3.989777 11.868473 6.118721 33 1 0 0.834754 12.611507 3.507614 34 1 0 0.911036 7.992846 5.326939 35 1 0 -2.211546 8.973731 4.140465 36 1 0 -2.733155 7.070298 8.958603 37 1 0 -1.019404 6.782770 10.485355 38 1 0 0.631873 5.746136 11.981243 39 1 0 3.191866 4.952049 8.611906 40 1 0 1.515564 5.972999 7.107184 41 1 0 1.958832 8.682240 2.414585 42 1 0 0.449146 10.815763 -0.988880 43 1 0 -1.580378 11.473011 0.358544 44 1 0 -0.939871 11.090010 4.828556 45 1 0 -0.258180 10.114529 6.141989 46 1 0 -0.481616 6.497547 3.633676 47 1 0 -2.257029 6.511274 3.636150 48 1 0 -1.367289 7.422577 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246252 4.793737 0.000000 5 N 5.442851 3.895248 5.611646 2.846694 0.000000 6 N 5.923759 5.196459 6.217142 3.090226 1.350354 7 N 7.629526 5.347570 5.672913 4.499317 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350107 12.702323 13.158468 9.022383 10.172396 10 C 7.206471 5.860758 6.200121 4.067717 2.082461 11 C 6.598682 4.038834 5.264142 3.809642 1.346250 12 C 4.088246 3.016996 5.831319 2.422687 1.445479 13 C 4.036573 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716193 3.810427 5.599013 2.960092 5.057618 16 C 1.738015 4.231370 7.163479 2.935199 4.263672 17 C 1.715054 6.341181 9.529457 4.983078 5.920583 18 C 2.543572 6.356377 8.781547 4.079588 5.339301 19 C 8.190033 11.585160 12.257488 7.987350 9.171814 20 C 3.983391 7.641378 9.480795 4.757585 6.050834 21 C 4.700280 8.732055 10.837197 6.080034 7.044106 22 C 6.074744 9.958458 11.634610 6.967576 7.955098 23 C 6.765589 10.226712 11.217387 6.773260 8.003439 24 C 6.297204 9.318018 9.912782 5.616395 7.143507 25 C 4.981809 7.997849 8.974257 4.478128 6.119552 26 C 5.266009 2.375623 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648241 3.667494 28 C 7.594474 4.079165 1.343870 4.033972 4.687413 29 C 7.840895 3.617635 2.352110 4.947475 5.162540 30 C 6.927193 2.343956 3.609552 4.798194 4.724126 31 C 5.606863 1.355061 4.068234 3.686640 3.691418 32 H 7.989824 6.935888 6.850176 4.793046 3.124562 33 H 6.787565 3.435589 5.061888 4.297441 2.136527 34 H 4.110213 4.783090 5.739213 0.977188 3.230072 35 H 2.843674 2.290844 6.229622 3.356775 4.117444 36 H 2.449403 7.251534 10.609174 6.046984 6.844223 37 H 4.424572 8.741834 11.366376 6.581593 7.293218 38 H 6.771748 10.820539 12.683037 7.988685 8.802964 39 H 7.122531 9.758329 9.751996 5.804445 7.472277 40 H 4.925501 7.378245 7.964808 3.630052 5.623234 41 H 6.562143 4.514155 2.590321 2.248488 3.778748 42 H 8.874428 4.505248 2.596166 5.991644 6.132076 43 H 7.368069 2.555185 4.509547 5.767774 5.454547 44 H 4.155996 2.315405 6.150324 3.361141 2.073027 45 H 3.492627 3.842520 6.773212 2.725881 2.042646 46 H 4.210568 4.652651 5.473498 2.625126 5.183272 47 H 3.465302 4.391187 6.574229 3.943025 5.961785 48 H 4.611164 3.470749 4.882387 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432214 0.000000 9 N 9.180682 11.266002 7.633309 0.000000 10 C 1.321701 1.358179 5.732457 9.951093 0.000000 11 C 2.203915 1.321597 5.668706 11.343273 2.086470 12 C 2.432576 3.602784 3.376640 10.052651 3.471741 13 C 3.301282 4.418380 2.972955 10.017340 4.295528 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742097 6.940690 3.172763 10.364943 6.788752 16 C 4.705868 6.430171 1.304637 8.894602 5.979292 17 C 6.019013 8.034523 2.306626 7.760896 7.335301 18 C 5.233568 7.363960 1.378587 6.863107 6.539272 19 C 8.245624 10.389559 6.487469 1.163013 9.101149 20 C 5.623011 7.863528 2.462836 5.393643 6.844609 21 C 6.532198 8.787282 3.732540 4.832382 7.708878 22 C 7.258705 9.510354 4.877774 3.510084 8.326685 23 C 7.189265 9.399150 5.090238 2.592328 8.164227 24 C 6.370156 8.537796 4.251957 3.511639 7.347930 25 C 5.535997 7.732270 2.870935 4.834363 6.648131 26 C 4.037255 4.386129 4.430074 11.353618 4.670801 27 C 4.414889 4.498179 5.186818 11.521175 4.799503 28 C 5.503861 5.081554 6.536377 12.835304 5.652965 29 C 6.196286 5.542021 7.211426 13.926231 6.328020 30 C 5.934075 5.447009 6.692510 13.798059 6.230423 31 C 4.923372 4.889163 5.367316 12.578116 5.451629 32 H 2.100731 2.150797 6.350322 9.650674 1.081825 33 H 3.232730 2.148603 6.165631 12.289091 3.146427 34 H 3.241764 5.025672 1.920199 8.168918 4.381442 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887760 8.923061 3.350449 7.716746 8.187723 37 H 6.896498 9.106751 4.073182 5.635865 8.097510 38 H 8.087423 10.319566 5.836202 3.491699 9.123170 39 H 6.634084 8.687546 4.891991 3.494972 7.491761 40 H 5.129345 7.219051 2.524408 5.648661 6.218947 41 H 4.202767 4.560318 4.929563 10.713064 4.599597 42 H 7.145106 6.270097 8.284602 14.927879 7.155439 43 H 6.730302 6.118320 7.453595 14.711012 6.999421 44 H 3.259956 3.959147 4.090247 10.984726 4.117629 45 H 2.517236 4.185974 2.765746 9.229136 3.746815 46 H 5.642994 6.971453 2.991176 9.638871 6.673583 47 H 6.639226 7.929338 3.469876 10.543119 7.748052 48 H 6.090169 6.953725 4.180073 11.327874 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387396 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897252 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969482 2.522980 1.504239 2.481340 17 C 7.212315 4.789188 4.818859 3.915598 4.673359 18 C 6.673990 4.387663 4.272270 3.671221 4.347378 19 C 10.380645 8.974895 8.933166 8.921608 9.263521 20 C 7.389528 5.369212 5.285664 4.934194 5.478728 21 C 8.377051 6.411827 6.530869 6.146940 6.769662 22 C 9.257481 7.492613 7.598037 7.345314 7.885370 23 C 9.261814 7.685196 7.633261 7.544548 7.934297 24 C 8.377600 6.841146 6.601964 6.599743 6.872361 25 C 7.400256 5.641999 5.346221 5.237601 5.562122 26 C 3.316562 2.517995 1.524987 2.537873 2.998596 27 C 3.738416 3.586335 2.534190 3.623004 3.665289 28 C 4.405983 4.728158 3.809514 4.770663 4.657431 29 C 4.714831 5.088307 4.354032 5.125969 5.096025 30 C 4.381423 4.399277 3.851600 4.424444 4.636971 31 C 3.686111 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221130 6.633466 7.639458 33 H 1.081077 2.860789 3.591891 4.875288 5.920095 34 H 4.387213 2.659586 1.923776 2.478441 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130628 5.747299 5.878159 4.951789 5.672469 37 H 8.617709 6.563679 6.822169 6.313207 7.047740 38 H 10.093579 8.353502 8.559694 8.276412 8.864255 39 H 8.628641 7.298790 6.943578 7.075682 7.214175 40 H 6.852777 5.155105 4.629922 4.613449 4.790153 41 H 4.023682 3.825700 2.725091 3.862943 3.818325 42 H 5.547750 6.136479 5.437899 6.176760 6.059783 43 H 5.028741 5.080240 4.700942 5.099463 5.349542 44 H 2.723953 1.091256 2.189300 2.815843 4.227072 45 H 3.301492 1.091359 2.177626 2.730558 4.176700 46 H 6.078969 4.224998 2.786266 2.169696 1.092385 47 H 6.849020 4.712089 3.515158 2.172001 1.093063 48 H 5.880952 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029183 2.503015 3.718048 1.403015 22 C 5.979376 4.406812 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801318 24 C 5.544863 4.944254 3.764506 2.453008 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758515 10.297916 6.766873 27 C 4.873189 7.238630 6.555016 10.530687 7.372203 28 C 6.128028 8.531623 7.907974 11.865740 8.752137 29 C 6.579245 8.992234 8.555867 12.917002 9.551130 30 C 5.874659 8.222254 7.968544 12.737740 9.099773 31 C 4.533178 6.860412 6.616169 11.497046 7.771502 32 H 6.762819 7.931667 7.047678 8.894240 7.142138 33 H 5.733411 7.629117 7.224377 11.296848 8.087428 34 H 2.433856 4.184538 3.169450 7.105949 3.781332 35 H 2.119229 4.263437 4.332768 9.804144 5.702932 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829293 2.742227 2.729809 4.583454 2.163039 38 H 6.867092 5.070339 4.648683 2.674500 3.408210 39 H 6.186890 5.883304 4.634008 2.675856 3.408422 40 H 3.782714 4.034320 2.687011 4.593496 2.152080 41 H 4.889795 7.134984 6.275431 9.765560 6.905903 42 H 7.643511 10.058955 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632542 9.877080 44 H 3.385064 5.144570 5.013273 9.890839 6.134806 45 H 2.553284 3.924051 3.538632 8.137544 4.485995 46 H 2.767199 4.798650 4.189572 8.574605 5.085540 47 H 2.690894 4.482725 4.394984 9.433025 5.580774 48 H 3.436289 5.707282 5.403940 10.242493 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039569 9.081605 9.037362 7.929032 6.717916 27 C 8.704120 9.612672 9.368725 8.147018 7.061717 28 C 10.087429 10.996192 10.727834 9.484147 8.423174 29 C 10.850235 11.858679 11.716589 10.527365 9.385009 30 C 10.333491 11.441877 11.462634 10.367929 9.136645 31 C 8.979497 10.111671 10.193814 9.151509 7.888624 32 H 7.913727 8.364069 8.099006 7.338860 6.830111 33 H 9.102884 10.067588 10.128235 9.226186 8.169182 34 H 5.111073 6.005549 5.852685 4.735864 3.543500 35 H 6.804323 8.074476 8.403945 7.546632 6.171400 36 H 2.932410 4.252804 5.275471 5.287848 4.290948 37 H 1.085100 2.133144 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255299 9.049236 8.674143 7.400710 6.416703 42 H 11.927486 12.924912 12.753910 11.544063 10.423575 43 H 11.064550 12.225139 12.328828 11.279842 10.015876 44 H 7.099245 8.258195 8.572061 7.795129 6.558488 45 H 5.426113 6.528215 6.829021 6.110352 4.919274 46 H 6.442520 7.429533 7.308339 6.150656 4.920410 47 H 6.778740 7.934582 8.089218 7.123603 5.811797 48 H 7.832749 8.935562 8.935739 7.822565 6.540415 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641973 5.633957 6.461291 7.226143 7.233156 33 H 3.159569 3.675717 4.089441 4.089960 3.621205 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342189 9.147977 10.518393 11.167574 10.526393 38 H 10.059779 10.636409 12.022203 12.855338 12.392439 39 H 8.152407 8.185654 9.468487 10.604072 10.586464 40 H 5.899027 6.126368 7.465011 8.475704 8.319276 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990155 4.929833 4.987091 4.052829 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324067 3.654135 4.734218 5.439198 5.222370 47 H 4.008189 4.727353 5.639128 5.959722 5.405589 48 H 2.666691 3.192150 3.927895 4.235058 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119214 4.162229 0.000000 34 H 4.435809 5.012590 4.964655 0.000000 35 H 2.833297 7.123864 4.786842 3.481433 0.000000 36 H 7.858161 8.734141 8.552675 5.226873 5.206687 37 H 9.148985 8.368020 9.279059 5.639160 6.817561 38 H 11.046156 9.117439 10.907652 7.028897 8.943165 39 H 9.447325 7.395239 9.501425 5.023906 8.084836 40 H 7.130735 6.469575 7.582229 2.759439 5.630024 41 H 3.369485 5.291261 4.230531 3.170954 4.522796 42 H 3.390732 8.010135 4.857144 6.933382 6.064862 43 H 2.136296 8.022634 4.128640 6.557717 4.576866 44 H 2.807660 5.154800 2.684983 3.642345 2.563057 45 H 4.106988 4.595868 3.790691 2.555956 3.020457 46 H 4.248092 7.417254 6.255336 2.653778 3.062839 47 H 4.428316 8.595657 6.840210 3.884644 2.513980 48 H 3.064998 7.890093 5.743611 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313134 0.000000 38 H 4.713085 2.457439 0.000000 39 H 6.301829 4.959450 4.305412 0.000000 40 H 4.762712 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809949 10.094676 7.337676 5.436632 42 H 11.095403 12.250704 13.926902 11.579324 9.493992 43 H 9.730046 11.174317 13.144515 11.550552 9.240083 44 H 6.035830 7.110416 9.065777 8.310208 6.115972 45 H 4.829716 5.526745 7.346560 6.682403 4.607607 46 H 5.809674 6.878668 8.454960 6.376975 4.040933 47 H 5.372868 6.965417 8.864071 7.541869 5.154636 48 H 6.703383 8.112799 9.924998 8.087721 5.702608 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987248 4.531881 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494976 6.393851 6.057145 4.767437 4.407280 47 H 4.896815 6.873348 5.984930 4.911370 4.822662 48 H 3.556672 5.131635 4.543201 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497709016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000018 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2760. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 0.000000032 -0.000000054 2 9 0.000000198 0.000000688 0.000000399 3 9 0.000000102 0.000000815 0.000000164 4 8 0.000000045 0.000000086 -0.000000128 5 7 0.000000073 0.000000014 0.000000508 6 7 0.000000384 -0.000000324 0.000000455 7 7 0.000000316 -0.000000087 0.000000834 8 7 -0.000000104 -0.000000061 -0.000000284 9 7 -0.000000478 -0.000001442 -0.000000789 10 6 0.000000278 -0.000000201 0.000000552 11 6 0.000000485 0.000000138 0.000000640 12 6 0.000000177 0.000000030 0.000000334 13 6 0.000000089 0.000000349 0.000000138 14 6 0.000000022 0.000000294 -0.000000053 15 6 -0.000000111 0.000000508 -0.000000240 16 6 -0.000000032 0.000000076 -0.000000166 17 6 -0.000000179 -0.000000190 -0.000000261 18 6 -0.000000258 -0.000000344 -0.000000170 19 6 -0.000000344 -0.000001290 -0.000000638 20 6 -0.000000207 -0.000000560 -0.000000338 21 6 -0.000000228 -0.000000773 -0.000000382 22 6 -0.000000205 -0.000001040 -0.000000526 23 6 -0.000000378 -0.000001007 -0.000000546 24 6 -0.000000335 -0.000000806 -0.000000527 25 6 -0.000000198 -0.000000605 -0.000000456 26 6 0.000000129 0.000000509 0.000000219 27 6 0.000000144 0.000000530 0.000000105 28 6 0.000000100 0.000000780 0.000000217 29 6 0.000000233 0.000000970 0.000000362 30 6 0.000000274 0.000000921 0.000000391 31 6 0.000000149 0.000000747 0.000000279 32 1 0.000000261 -0.000000440 0.000000614 33 1 0.000000350 0.000000313 0.000000710 34 1 -0.000000075 -0.000000055 0.000000022 35 1 0.000000038 0.000000491 0.000000051 36 1 -0.000000111 -0.000000360 -0.000000296 37 1 -0.000000184 -0.000000756 -0.000000320 38 1 -0.000000283 -0.000001181 -0.000000498 39 1 -0.000000342 -0.000000830 -0.000000612 40 1 -0.000000246 -0.000000408 -0.000000477 41 1 0.000000036 0.000000402 0.000000051 42 1 0.000000251 0.000001133 0.000000427 43 1 0.000000294 0.000001078 0.000000521 44 1 0.000000215 0.000000244 0.000000403 45 1 0.000000108 -0.000000063 0.000000327 46 1 -0.000000161 0.000000409 -0.000000367 47 1 -0.000000170 0.000000556 -0.000000376 48 1 -0.000000073 0.000000707 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000029 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -3.50D-11 DEPred=-5.82D-12 R= 6.02D+00 Trust test= 6.02D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.48438645D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 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-1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 -0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00000 -0.00000 2.36133 D64 -0.80828 -0.00000 0.00000 -0.00000 -0.00000 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.077972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977463 6.695197 2 9 0 -2.003128 10.812771 2.790484 3 9 0 2.382338 9.359617 -0.049470 4 8 0 1.084526 8.430853 4.470817 5 7 0 1.112613 11.208234 5.094552 6 7 0 2.114124 10.936098 5.958482 7 7 0 2.699034 12.629223 4.575611 8 7 0 -0.487528 7.380560 6.491537 9 7 0 3.764024 4.202902 11.977353 10 6 0 3.038410 11.812930 5.606697 11 6 0 1.479356 12.215166 4.279704 12 6 0 -0.110888 10.438687 5.110347 13 6 0 -0.054232 9.196519 4.177880 14 6 0 -1.351268 8.341295 4.376552 15 6 0 -1.364431 7.115303 3.453922 16 6 0 -1.472844 7.893720 5.807507 17 6 0 -2.182968 7.278225 8.052157 18 6 0 -0.862869 7.032150 7.771471 19 6 0 2.980637 4.685578 11.266068 20 6 0 0.124825 6.437177 8.682566 21 6 0 -0.109513 6.367903 10.064136 22 6 0 0.820635 5.792459 10.914128 23 6 0 2.016764 5.277911 10.392550 24 6 0 2.266457 5.349257 9.015129 25 6 0 1.326682 5.924079 8.173673 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183170 9.291830 1.968385 28 6 0 1.294978 9.718861 0.653793 29 6 0 0.327566 10.500706 0.041345 30 6 0 -0.791197 10.863459 0.784796 31 6 0 -0.900687 10.436255 2.098349 32 1 0 3.989775 11.868474 6.118717 33 1 0 0.834738 12.611520 3.507630 34 1 0 0.911037 7.992844 5.326940 35 1 0 -2.211546 8.973727 4.140462 36 1 0 -2.733154 7.070298 8.958602 37 1 0 -1.019383 6.782813 10.485358 38 1 0 0.631892 5.746177 11.981247 39 1 0 3.191846 4.952007 8.611900 40 1 0 1.515545 5.972959 7.107178 41 1 0 1.958836 8.682245 2.414587 42 1 0 0.449151 10.815768 -0.988878 43 1 0 -1.580376 11.473010 0.358544 44 1 0 -0.939874 11.090006 4.828555 45 1 0 -0.258184 10.114525 6.141989 46 1 0 -0.481612 6.497545 3.633674 47 1 0 -2.257025 6.511270 3.636146 48 1 0 -1.367285 7.422574 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442848 3.895249 5.611644 2.846697 0.000000 6 N 5.923759 5.196458 6.217131 3.090221 1.350354 7 N 7.629523 5.347570 5.672917 4.499325 2.192085 8 N 2.556217 5.270190 7.411988 2.767269 4.377569 9 N 9.350106 12.702322 13.158467 9.022381 10.172395 10 C 7.206470 5.860758 6.200113 4.067718 2.082461 11 C 6.598677 4.038834 5.264151 3.809651 1.346250 12 C 4.088243 3.016997 5.831319 2.422687 1.445478 13 C 4.036573 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847801 15 C 3.716195 3.810426 5.599015 2.960091 5.057618 16 C 1.738016 4.231369 7.163481 2.935199 4.263672 17 C 1.715054 6.341179 9.529458 4.983078 5.920579 18 C 2.543572 6.356376 8.781548 4.079587 5.339298 19 C 8.190032 11.585159 12.257487 7.987349 9.171813 20 C 3.983391 7.641377 9.480795 4.757583 6.050831 21 C 4.700281 8.732047 10.837191 6.080025 7.044087 22 C 6.074745 9.958451 11.634604 6.967568 7.955082 23 C 6.765589 10.226711 11.217387 6.773259 8.003437 24 C 6.297203 9.318023 9.912788 5.616401 7.143521 25 C 4.981808 7.997854 8.974264 4.478135 6.119568 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594475 4.079165 1.343870 4.033972 4.687412 29 C 7.840896 3.617635 2.352110 4.947475 5.162539 30 C 6.927193 2.343956 3.609552 4.798194 4.724125 31 C 5.606862 1.355062 4.068234 3.686641 3.691418 32 H 7.989825 6.935887 6.850164 4.793046 3.124563 33 H 6.787558 3.435590 5.061907 4.297453 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230073 35 H 2.843674 2.290843 6.229623 3.356775 4.117444 36 H 2.449403 7.251532 10.609175 6.046983 6.844218 37 H 4.424573 8.741819 11.366364 6.581578 7.293185 38 H 6.771749 10.820528 12.683027 7.988674 8.802939 39 H 7.122530 9.758339 9.752008 5.804457 7.472303 40 H 4.925498 7.378257 7.964822 3.630071 5.623266 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874429 4.505248 2.596165 5.991644 6.132075 43 H 7.368068 2.555185 4.509546 5.767774 5.454546 44 H 4.155993 2.315405 6.150322 3.361141 2.073026 45 H 3.492622 3.842520 6.773212 2.725883 2.042647 46 H 4.210570 4.652650 5.473501 2.625124 5.183273 47 H 3.465306 4.391186 6.574232 3.943024 5.961785 48 H 4.611166 3.470748 4.882390 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432216 0.000000 9 N 9.180682 11.266005 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951096 0.000000 11 C 2.203915 1.321597 5.668708 11.343275 2.086470 12 C 2.432577 3.602784 3.376638 10.052649 3.471741 13 C 3.301279 4.418384 2.972955 10.017339 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742093 6.940695 3.172763 10.364942 6.788752 16 C 4.705868 6.430173 1.304637 8.894602 5.979293 17 C 6.019012 8.034518 2.306626 7.760896 7.335299 18 C 5.233567 7.363959 1.378587 6.863107 6.539272 19 C 8.245623 10.389562 6.487468 1.163013 9.101151 20 C 5.623009 7.863527 2.462835 5.393642 6.844609 21 C 6.532179 8.787262 3.732538 4.832383 7.708859 22 C 7.258688 9.510337 4.877772 3.510084 8.326668 23 C 7.189264 9.399152 5.090238 2.592328 8.164228 24 C 6.370172 8.537819 4.251958 3.511639 7.347951 25 C 5.536015 7.732293 2.870937 4.834363 6.648153 26 C 4.037249 4.386132 4.430074 11.353617 4.670798 27 C 4.414880 4.498184 5.186819 11.521174 4.799498 28 C 5.503852 5.081558 6.536377 12.835303 5.652958 29 C 6.196279 5.542023 7.211426 13.926230 6.328014 30 C 5.934070 5.447009 6.692510 13.798058 6.230419 31 C 4.923368 4.889164 5.367316 12.578115 5.451626 32 H 2.100731 2.150797 6.350324 9.650678 1.081825 33 H 3.232730 2.148603 6.165633 12.289092 3.146427 34 H 3.241760 5.025678 1.920199 8.168917 4.381443 35 H 5.086012 6.137247 3.322344 10.949204 6.145971 36 H 6.887759 8.923055 3.350449 7.716744 8.187721 37 H 6.896467 9.106714 4.073178 5.635865 8.097475 38 H 8.087397 10.319537 5.836200 3.491699 9.123141 39 H 6.634112 8.687585 4.891994 3.494971 7.491798 40 H 5.129381 7.219094 2.524412 5.648661 6.218989 41 H 4.202756 4.560324 4.929564 10.713063 4.599591 42 H 7.145098 6.270098 8.284602 14.927878 7.155433 43 H 6.730298 6.118320 7.453594 14.711010 6.999418 44 H 3.259958 3.959144 4.090246 10.984725 4.117629 45 H 2.517240 4.185974 2.765745 9.229134 3.746818 46 H 5.642989 6.971458 2.991176 9.638870 6.673582 47 H 6.639223 7.929342 3.469876 10.543118 7.748052 48 H 6.090164 6.953729 4.180073 11.327872 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544809 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212309 4.789184 4.818858 3.915598 4.673362 18 C 6.673987 4.387659 4.272269 3.671221 4.347380 19 C 10.380646 8.974893 8.933164 8.921608 9.263520 20 C 7.389527 5.369209 5.285663 4.934194 5.478728 21 C 8.377031 6.411811 6.530860 6.146938 6.769665 22 C 9.257464 7.492599 7.598029 7.345312 7.885372 23 C 9.261814 7.685193 7.633259 7.544547 7.934297 24 C 8.377618 6.841155 6.601970 6.599744 6.872358 25 C 7.400275 5.642009 5.346228 5.237602 5.562119 26 C 3.316568 2.517995 1.524988 2.537874 2.998597 27 C 3.738424 3.586334 2.534190 3.623005 3.665291 28 C 4.405991 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399277 3.851600 4.424444 4.636971 31 C 3.686114 3.113827 2.564739 3.127634 3.616816 32 H 3.131193 4.458312 5.221129 6.633466 7.639456 33 H 1.081077 2.860788 3.591898 4.875292 5.920104 34 H 4.387219 2.659585 1.923776 2.478442 3.075066 35 H 4.914170 2.738530 2.169111 1.093521 2.154688 36 H 8.130621 5.747295 5.878158 4.951790 5.672472 37 H 8.617674 6.563653 6.822154 6.313202 7.047745 38 H 10.093551 8.353482 8.559683 8.276409 8.864259 39 H 8.628674 7.298807 6.943589 7.075685 7.214170 40 H 6.852814 5.155128 4.629938 4.613452 4.790145 41 H 4.023691 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059784 43 H 5.028743 5.080241 4.700942 5.099463 5.349542 44 H 2.723948 1.091256 2.189299 2.815841 4.227070 45 H 3.301491 1.091359 2.177626 2.730558 4.176700 46 H 6.078975 4.224997 2.786265 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297915 6.766872 27 C 4.873190 7.238631 6.555016 10.530686 7.372202 28 C 6.128029 8.531623 7.907974 11.865739 8.752137 29 C 6.579246 8.992234 8.555867 12.917001 9.551130 30 C 5.874658 8.222254 7.968544 12.737739 9.099772 31 C 4.533178 6.860410 6.616168 11.497045 7.771501 32 H 6.762820 7.931667 7.047679 8.894244 7.142139 33 H 5.733411 7.629109 7.224374 11.296849 8.087426 34 H 2.433857 4.184538 3.169449 7.105948 3.781330 35 H 2.119229 4.263438 4.332768 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829290 2.742232 2.729808 4.583455 2.163039 38 H 6.867091 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034316 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275431 9.765559 6.905903 42 H 7.643512 10.058955 9.632283 13.934538 10.621397 43 H 6.520282 8.783565 8.671075 13.632540 9.877078 44 H 3.385062 5.144566 5.013270 9.890837 6.134803 45 H 2.553283 3.924045 3.538628 8.137543 4.485991 46 H 2.767200 4.798653 4.189574 8.574604 5.085541 47 H 2.690895 4.482729 4.394986 9.433025 5.580776 48 H 3.436289 5.707284 5.403941 10.242492 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039561 9.081597 9.037360 7.929038 6.717922 27 C 8.704112 9.612665 9.368724 8.147024 7.061724 28 C 10.087421 10.996185 10.727833 9.484153 8.423181 29 C 10.850228 11.858672 11.716588 10.527371 9.385016 30 C 10.333483 11.441870 11.462632 10.367934 9.136651 31 C 8.979489 10.111664 10.193813 9.151514 7.888630 32 H 7.913709 8.364052 8.099009 7.338885 6.830135 33 H 9.102864 10.067571 10.128235 9.226204 8.169200 34 H 5.111065 6.005542 5.852684 4.735869 3.543507 35 H 6.804321 8.074474 8.403944 7.546634 6.171402 36 H 2.932414 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255292 9.049229 8.674142 7.400716 6.416711 42 H 11.927478 12.924905 12.753909 11.544068 10.423581 43 H 11.064542 12.225132 12.328827 11.279847 10.015881 44 H 7.099230 8.258182 8.572059 7.795137 6.558498 45 H 5.426096 6.528201 6.829019 6.110362 4.919286 46 H 6.442524 7.429536 7.308338 6.150652 4.920406 47 H 6.778748 7.934588 8.089218 7.123596 5.811790 48 H 7.832751 8.935563 8.935739 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641968 5.633949 6.461281 7.226135 7.233150 33 H 3.159582 3.675735 4.089460 4.089975 3.621216 34 H 3.196342 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342175 9.147964 10.518380 11.167561 10.526379 38 H 10.059768 10.636399 12.022193 12.855327 12.392428 39 H 8.152418 8.185666 9.468498 10.604083 10.586475 40 H 5.899042 6.126383 7.465025 8.475717 8.319288 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929831 4.987089 4.052828 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324067 3.654137 4.734220 5.439199 5.222370 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666692 3.192153 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012589 4.964663 0.000000 35 H 2.833296 7.123864 4.786842 3.481434 0.000000 36 H 7.858161 8.734141 8.552666 5.226872 5.206688 37 H 9.148971 8.367985 9.279024 5.639147 6.817556 38 H 11.046145 9.117410 10.907624 7.028886 8.943161 39 H 9.447336 7.395280 9.501456 5.023917 8.084839 40 H 7.130747 6.469619 7.582264 2.759459 5.630028 41 H 3.369485 5.291252 4.230549 3.170955 4.522797 42 H 3.390732 8.010126 4.857159 6.933383 6.064862 43 H 2.136295 8.022629 4.128647 6.557717 4.576865 44 H 2.807659 5.154801 2.684976 3.642344 2.563056 45 H 4.106988 4.595871 3.790687 2.555956 3.020456 46 H 4.248092 7.417252 6.255346 2.653778 3.062839 47 H 4.428316 8.595656 6.840217 3.884644 2.513981 48 H 3.064998 7.890091 5.743621 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313145 0.000000 38 H 4.713090 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809937 10.094665 7.337689 5.436648 42 H 11.095404 12.250691 13.926891 11.579335 9.494004 43 H 9.730045 11.174303 13.144504 11.550561 9.240095 44 H 6.035826 7.110391 9.065758 8.310224 6.115993 45 H 4.829711 5.526716 7.346539 6.682421 4.607632 46 H 5.809677 6.878674 8.454965 6.376968 4.040923 47 H 5.372872 6.965429 8.864081 7.541858 5.154621 48 H 6.703386 8.112802 9.925001 8.087717 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987247 4.531880 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494978 6.393853 6.057145 4.767435 4.407279 47 H 4.896817 6.873350 5.984931 4.911369 4.822662 48 H 3.556675 5.131636 4.543201 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497006386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000016 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1351. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2458 1407. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 0.000000109 -0.000000186 2 9 0.000000244 0.000000682 0.000000383 3 9 0.000000127 0.000000788 0.000000163 4 8 -0.000000048 0.000000130 0.000000101 5 7 0.000000407 -0.000000025 0.000000465 6 7 0.000000049 -0.000000171 0.000000425 7 7 0.000000425 -0.000000017 0.000000671 8 7 -0.000000121 -0.000000149 -0.000000164 9 7 -0.000000364 -0.000001505 -0.000000685 10 6 0.000000302 -0.000000336 0.000000666 11 6 0.000000185 0.000000083 0.000000692 12 6 0.000000166 0.000000173 0.000000348 13 6 0.000000045 0.000000185 0.000000096 14 6 -0.000000038 0.000000395 -0.000000033 15 6 -0.000000108 0.000000507 -0.000000283 16 6 -0.000000067 0.000000110 -0.000000086 17 6 -0.000000102 -0.000000282 -0.000000217 18 6 -0.000000051 -0.000000265 -0.000000382 19 6 -0.000000579 -0.000001156 -0.000000838 20 6 -0.000000204 -0.000000557 -0.000000402 21 6 -0.000000209 -0.000000802 -0.000000355 22 6 -0.000000243 -0.000001046 -0.000000476 23 6 -0.000000231 -0.000001075 -0.000000548 24 6 -0.000000290 -0.000000819 -0.000000454 25 6 -0.000000262 -0.000000562 -0.000000452 26 6 0.000000112 0.000000516 0.000000181 27 6 0.000000042 0.000000565 0.000000182 28 6 0.000000180 0.000000763 0.000000227 29 6 0.000000195 0.000000968 0.000000343 30 6 0.000000210 0.000000947 0.000000427 31 6 0.000000243 0.000000671 0.000000385 32 1 0.000000323 -0.000000443 0.000000631 33 1 0.000000401 0.000000297 0.000000751 34 1 -0.000000012 -0.000000000 -0.000000202 35 1 0.000000061 0.000000431 0.000000073 36 1 -0.000000195 -0.000000346 -0.000000262 37 1 -0.000000207 -0.000000790 -0.000000322 38 1 -0.000000310 -0.000001192 -0.000000515 39 1 -0.000000361 -0.000000791 -0.000000624 40 1 -0.000000236 -0.000000387 -0.000000428 41 1 0.000000037 0.000000396 0.000000029 42 1 0.000000249 0.000001148 0.000000394 43 1 0.000000303 0.000001084 0.000000505 44 1 0.000000251 0.000000208 0.000000490 45 1 0.000000164 -0.000000072 0.000000233 46 1 -0.000000174 0.000000390 -0.000000369 47 1 -0.000000161 0.000000556 -0.000000380 48 1 -0.000000079 0.000000687 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000031 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -1.14D-11 DEPred=-5.08D-12 R= 2.24D+00 Trust test= 2.24D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.41473359D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00000 0.00000 1.26630 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00001 -0.00001 -1.56633 D15 2.57044 -0.00000 0.00000 -0.00001 -0.00001 2.57043 D16 0.53114 -0.00000 0.00000 -0.00001 -0.00001 0.53113 D17 1.54006 -0.00000 0.00000 -0.00001 -0.00001 1.54005 D18 -0.60637 -0.00000 0.00000 -0.00001 -0.00001 -0.60638 D19 -2.64567 -0.00000 0.00000 -0.00001 -0.00001 -2.64568 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 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0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.417596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977464 6.695198 2 9 0 -2.003127 10.812776 2.790486 3 9 0 2.382332 9.359609 -0.049473 4 8 0 1.084526 8.430854 4.470817 5 7 0 1.112617 11.208234 5.094550 6 7 0 2.114123 10.936101 5.958486 7 7 0 2.699045 12.629212 4.575603 8 7 0 -0.487528 7.380563 6.491539 9 7 0 3.764026 4.202905 11.977355 10 6 0 3.038414 11.812927 5.606698 11 6 0 1.479366 12.215158 4.279695 12 6 0 -0.110886 10.438690 5.110346 13 6 0 -0.054232 9.196521 4.177880 14 6 0 -1.351269 8.341298 4.376554 15 6 0 -1.364435 7.115306 3.453924 16 6 0 -1.472845 7.893723 5.807509 17 6 0 -2.182969 7.278224 8.052157 18 6 0 -0.862870 7.032151 7.771472 19 6 0 2.980638 4.685581 11.266069 20 6 0 0.124825 6.437177 8.682567 21 6 0 -0.109524 6.367882 10.064135 22 6 0 0.820624 5.792439 10.914126 23 6 0 2.016765 5.277912 10.392551 24 6 0 2.266468 5.349279 9.015133 25 6 0 1.326692 5.924101 8.173677 26 6 0 0.066391 9.648061 2.726278 27 6 0 1.183167 9.291827 1.968383 28 6 0 1.294974 9.718857 0.653791 29 6 0 0.327562 10.500703 0.041343 30 6 0 -0.791199 10.863460 0.784797 31 6 0 -0.900688 10.436257 2.098349 32 1 0 3.989778 11.868472 6.118720 33 1 0 0.834752 12.611508 3.507616 34 1 0 0.911036 7.992845 5.326939 35 1 0 -2.211547 8.973731 4.140465 36 1 0 -2.733155 7.070297 8.958602 37 1 0 -1.019403 6.782773 10.485355 38 1 0 0.631874 5.746139 11.981243 39 1 0 3.191865 4.952047 8.611906 40 1 0 1.515563 5.972997 7.107184 41 1 0 1.958832 8.682240 2.414585 42 1 0 0.449146 10.815764 -0.988880 43 1 0 -1.580377 11.473012 0.358544 44 1 0 -0.939871 11.090010 4.828556 45 1 0 -0.258180 10.114528 6.141989 46 1 0 -0.481617 6.497547 3.633675 47 1 0 -2.257029 6.511274 3.636149 48 1 0 -1.367289 7.422577 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642179 4.246252 4.793737 0.000000 5 N 5.442851 3.895248 5.611646 2.846695 0.000000 6 N 5.923760 5.196458 6.217140 3.090225 1.350354 7 N 7.629527 5.347570 5.672913 4.499318 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377568 9 N 9.350106 12.702322 13.158467 9.022382 10.172394 10 C 7.206472 5.860758 6.200119 4.067717 2.082461 11 C 6.598682 4.038834 5.264143 3.809643 1.346250 12 C 4.088246 3.016996 5.831319 2.422687 1.445479 13 C 4.036574 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716192 3.810427 5.599013 2.960092 5.057618 16 C 1.738015 4.231370 7.163479 2.935199 4.263673 17 C 1.715054 6.341181 9.529457 4.983079 5.920583 18 C 2.543572 6.356377 8.781547 4.079588 5.339300 19 C 8.190033 11.585160 12.257488 7.987350 9.171813 20 C 3.983391 7.641378 9.480795 4.757584 6.050833 21 C 4.700280 8.732054 10.837197 6.080033 7.044104 22 C 6.074744 9.958457 11.634609 6.967575 7.955096 23 C 6.765589 10.226712 11.217387 6.773260 8.003438 24 C 6.297204 9.318018 9.912782 5.616395 7.143507 25 C 4.981809 7.997849 8.974257 4.478128 6.119552 26 C 5.266009 2.375623 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648241 3.667494 28 C 7.594474 4.079165 1.343870 4.033971 4.687413 29 C 7.840895 3.617635 2.352110 4.947475 5.162539 30 C 6.927194 2.343956 3.609552 4.798194 4.724126 31 C 5.606863 1.355061 4.068234 3.686640 3.691418 32 H 7.989825 6.935888 6.850174 4.793046 3.124562 33 H 6.787565 3.435589 5.061890 4.297442 2.136527 34 H 4.110213 4.783090 5.739213 0.977188 3.230072 35 H 2.843674 2.290844 6.229623 3.356775 4.117444 36 H 2.449403 7.251534 10.609174 6.046984 6.844223 37 H 4.424572 8.741833 11.366375 6.581592 7.293215 38 H 6.771748 10.820538 12.683036 7.988684 8.802961 39 H 7.122531 9.758330 9.751996 5.804446 7.472278 40 H 4.925501 7.378246 7.964808 3.630053 5.623235 41 H 6.562143 4.514155 2.590321 2.248488 3.778748 42 H 8.874429 4.505248 2.596166 5.991644 6.132076 43 H 7.368069 2.555185 4.509547 5.767774 5.454546 44 H 4.155996 2.315405 6.150324 3.361141 2.073026 45 H 3.492627 3.842520 6.773212 2.725881 2.042647 46 H 4.210567 4.652651 5.473498 2.625126 5.183272 47 H 3.465302 4.391187 6.574229 3.943025 5.961785 48 H 4.611164 3.470749 4.882387 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432214 0.000000 9 N 9.180680 11.266000 7.633308 0.000000 10 C 1.321701 1.358179 5.732457 9.951091 0.000000 11 C 2.203915 1.321597 5.668706 11.343272 2.086470 12 C 2.432576 3.602784 3.376639 10.052649 3.471741 13 C 3.301282 4.418381 2.972955 10.017339 4.295528 14 C 4.609170 5.901768 2.478350 10.053094 5.730164 15 C 5.742096 6.940691 3.172764 10.364944 6.788752 16 C 4.705868 6.430172 1.304637 8.894602 5.979292 17 C 6.019014 8.034523 2.306626 7.760896 7.335301 18 C 5.233568 7.363960 1.378587 6.863107 6.539272 19 C 8.245622 10.389557 6.487468 1.163013 9.101147 20 C 5.623010 7.863527 2.462836 5.393642 6.844608 21 C 6.532196 8.787280 3.732540 4.832382 7.708876 22 C 7.258703 9.510352 4.877774 3.510083 8.326683 23 C 7.189264 9.399149 5.090238 2.592327 8.164225 24 C 6.370155 8.537797 4.251957 3.511639 7.347930 25 C 5.535997 7.732270 2.870936 4.834363 6.648131 26 C 4.037254 4.386129 4.430074 11.353618 4.670801 27 C 4.414888 4.498180 5.186818 11.521174 4.799502 28 C 5.503860 5.081554 6.536377 12.835304 5.652964 29 C 6.196285 5.542021 7.211426 13.926231 6.328019 30 C 5.934074 5.447008 6.692510 13.798058 6.230422 31 C 4.923371 4.889163 5.367316 12.578115 5.451628 32 H 2.100731 2.150797 6.350322 9.650672 1.081825 33 H 3.232730 2.148603 6.165631 12.289089 3.146427 34 H 3.241763 5.025673 1.920199 8.168918 4.381442 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887761 8.923061 3.350449 7.716745 8.187724 37 H 6.896496 9.106748 4.073182 5.635864 8.097507 38 H 8.087420 10.319563 5.836202 3.491699 9.123167 39 H 6.634083 8.687547 4.891992 3.494972 7.491762 40 H 5.129346 7.219054 2.524408 5.648661 6.218948 41 H 4.202766 4.560318 4.929563 10.713064 4.599596 42 H 7.145105 6.270097 8.284602 14.927879 7.155438 43 H 6.730301 6.118320 7.453595 14.711011 6.999421 44 H 3.259956 3.959146 4.090247 10.984724 4.117629 45 H 2.517236 4.185974 2.765746 9.229134 3.746816 46 H 5.642994 6.971453 2.991177 9.638872 6.673583 47 H 6.639225 7.929339 3.469877 10.543120 7.748052 48 H 6.090168 6.953726 4.180074 11.327874 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387397 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897252 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969482 2.522980 1.504239 2.481340 17 C 7.212314 4.789188 4.818859 3.915598 4.673360 18 C 6.673989 4.387662 4.272270 3.671221 4.347379 19 C 10.380643 8.974893 8.933165 8.921608 9.263521 20 C 7.389528 5.369211 5.285664 4.934194 5.478728 21 C 8.377049 6.411825 6.530869 6.146940 6.769662 22 C 9.257479 7.492611 7.598036 7.345314 7.885371 23 C 9.261813 7.685195 7.633260 7.544548 7.934298 24 C 8.377600 6.841146 6.601964 6.599743 6.872362 25 C 7.400257 5.641999 5.346221 5.237601 5.562123 26 C 3.316563 2.517995 1.524987 2.537873 2.998596 27 C 3.738417 3.586335 2.534190 3.623004 3.665289 28 C 4.405984 4.728158 3.809514 4.770663 4.657432 29 C 4.714831 5.088307 4.354032 5.125969 5.096025 30 C 4.381423 4.399277 3.851600 4.424444 4.636971 31 C 3.686111 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591892 4.875288 5.920096 34 H 4.387214 2.659586 1.923776 2.478442 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130627 5.747299 5.878159 4.951789 5.672469 37 H 8.617706 6.563677 6.822167 6.313207 7.047741 38 H 10.093576 8.353499 8.559693 8.276412 8.864256 39 H 8.628642 7.298790 6.943579 7.075683 7.214176 40 H 6.852779 5.155106 4.629923 4.613449 4.790153 41 H 4.023683 3.825700 2.725091 3.862943 3.818325 42 H 5.547751 6.136479 5.437899 6.176760 6.059783 43 H 5.028741 5.080241 4.700942 5.099463 5.349543 44 H 2.723952 1.091256 2.189300 2.815842 4.227072 45 H 3.301492 1.091359 2.177626 2.730558 4.176700 46 H 6.078970 4.224998 2.786266 2.169696 1.092385 47 H 6.849021 4.712089 3.515158 2.172001 1.093063 48 H 5.880952 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979376 4.406812 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944254 3.764506 2.453007 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297915 6.766873 27 C 4.873189 7.238630 6.555016 10.530687 7.372203 28 C 6.128028 8.531623 7.907974 11.865739 8.752137 29 C 6.579245 8.992234 8.555867 12.917001 9.551130 30 C 5.874659 8.222255 7.968544 12.737740 9.099772 31 C 4.533178 6.860412 6.616169 11.497045 7.771502 32 H 6.762819 7.931668 7.047679 8.894239 7.142138 33 H 5.733411 7.629116 7.224376 11.296846 8.087427 34 H 2.433857 4.184539 3.169450 7.105949 3.781332 35 H 2.119229 4.263437 4.332768 9.804144 5.702932 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829293 2.742227 2.729809 4.583454 2.163039 38 H 6.867092 5.070339 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675855 3.408422 40 H 3.782714 4.034319 2.687011 4.593496 2.152080 41 H 4.889795 7.134984 6.275431 9.765559 6.905903 42 H 7.643512 10.058955 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632541 9.877079 44 H 3.385064 5.144570 5.013272 9.890837 6.134805 45 H 2.553284 3.924051 3.538632 8.137543 4.485994 46 H 2.767199 4.798650 4.189572 8.574606 5.085541 47 H 2.690894 4.482725 4.394984 9.433026 5.580775 48 H 3.436289 5.707282 5.403941 10.242494 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081604 9.037361 7.929032 6.717916 27 C 8.704119 9.612672 9.368725 8.147018 7.061717 28 C 10.087428 10.996191 10.727834 9.484147 8.423174 29 C 10.850235 11.858678 11.716589 10.527365 9.385010 30 C 10.333490 11.441876 11.462633 10.367929 9.136646 31 C 8.979496 10.111670 10.193814 9.151509 7.888624 32 H 7.913726 8.364067 8.099005 7.338860 6.830111 33 H 9.102882 10.067586 10.128234 9.226187 8.169183 34 H 5.111073 6.005548 5.852685 4.735864 3.543500 35 H 6.804323 8.074476 8.403944 7.546632 6.171400 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255299 9.049235 8.674143 7.400710 6.416703 42 H 11.927485 12.924911 12.753910 11.544063 10.423575 43 H 11.064549 12.225139 12.328827 11.279843 10.015876 44 H 7.099243 8.258193 8.572060 7.795128 6.558488 45 H 5.426111 6.528213 6.829019 6.110352 4.919274 46 H 6.442521 7.429534 7.308340 6.150657 4.920411 47 H 6.778741 7.934583 8.089219 7.123603 5.811798 48 H 7.832749 8.935562 8.935740 7.822565 6.540416 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641972 5.633956 6.461289 7.226141 7.233155 33 H 3.159571 3.675719 4.089444 4.089962 3.621207 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342188 9.147976 10.518392 11.167573 10.526392 38 H 10.059778 10.636408 12.022202 12.855337 12.392438 39 H 8.152407 8.185655 9.468487 10.604072 10.586465 40 H 5.899028 6.126369 7.465012 8.475705 8.319277 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740684 3.990155 4.929833 4.987091 4.052829 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324067 3.654135 4.734218 5.439198 5.222370 47 H 4.008189 4.727353 5.639128 5.959722 5.405589 48 H 2.666691 3.192151 3.927895 4.235058 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119215 4.162229 0.000000 34 H 4.435809 5.012589 4.964656 0.000000 35 H 2.833297 7.123864 4.786842 3.481434 0.000000 36 H 7.858161 8.734142 8.552674 5.226873 5.206687 37 H 9.148984 8.368018 9.279056 5.639160 6.817561 38 H 11.046155 9.117436 10.907649 7.028896 8.943164 39 H 9.447326 7.395239 9.501426 5.023906 8.084836 40 H 7.130735 6.469577 7.582231 2.759440 5.630024 41 H 3.369485 5.291260 4.230534 3.170954 4.522796 42 H 3.390732 8.010134 4.857146 6.933382 6.064862 43 H 2.136296 8.022633 4.128641 6.557717 4.576866 44 H 2.807660 5.154800 2.684982 3.642344 2.563057 45 H 4.106988 4.595868 3.790690 2.555956 3.020457 46 H 4.248092 7.417254 6.255337 2.653779 3.062839 47 H 4.428316 8.595657 6.840211 3.884644 2.513980 48 H 3.064998 7.890093 5.743612 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313135 0.000000 38 H 4.713085 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762712 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809948 10.094675 7.337677 5.436633 42 H 11.095403 12.250703 13.926901 11.579325 9.493992 43 H 9.730046 11.174316 13.144514 11.550552 9.240084 44 H 6.035830 7.110414 9.065774 8.310208 6.115973 45 H 4.829716 5.526742 7.346557 6.682402 4.607607 46 H 5.809674 6.878669 8.454961 6.376976 4.040934 47 H 5.372868 6.965418 8.864072 7.541869 5.154636 48 H 6.703383 8.112800 9.924999 8.087722 5.702609 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987248 4.531881 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494976 6.393851 6.057145 4.767437 4.407280 47 H 4.896815 6.873348 5.984931 4.911370 4.822662 48 H 3.556672 5.131635 4.543201 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498020213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000014 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3510 3362. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 0.000000040 -0.000000065 2 9 0.000000203 0.000000684 0.000000401 3 9 0.000000102 0.000000814 0.000000163 4 8 0.000000046 0.000000087 -0.000000115 5 7 0.000000093 0.000000014 0.000000495 6 7 0.000000358 -0.000000318 0.000000462 7 7 0.000000319 -0.000000084 0.000000822 8 7 -0.000000102 -0.000000070 -0.000000262 9 7 -0.000000479 -0.000001443 -0.000000791 10 6 0.000000281 -0.000000200 0.000000549 11 6 0.000000479 0.000000135 0.000000652 12 6 0.000000171 0.000000033 0.000000334 13 6 0.000000090 0.000000337 0.000000136 14 6 0.000000021 0.000000294 -0.000000052 15 6 -0.000000111 0.000000508 -0.000000245 16 6 -0.000000043 0.000000089 -0.000000158 17 6 -0.000000162 -0.000000197 -0.000000259 18 6 -0.000000243 -0.000000346 -0.000000172 19 6 -0.000000260 -0.000001339 -0.000000560 20 6 -0.000000212 -0.000000557 -0.000000346 21 6 -0.000000246 -0.000000761 -0.000000397 22 6 -0.000000291 -0.000001001 -0.000000503 23 6 -0.000000372 -0.000001012 -0.000000552 24 6 -0.000000329 -0.000000794 -0.000000616 25 6 -0.000000219 -0.000000592 -0.000000471 26 6 0.000000125 0.000000510 0.000000214 27 6 0.000000142 0.000000533 0.000000105 28 6 0.000000105 0.000000780 0.000000220 29 6 0.000000232 0.000000969 0.000000359 30 6 0.000000272 0.000000923 0.000000391 31 6 0.000000150 0.000000745 0.000000288 32 1 0.000000264 -0.000000440 0.000000614 33 1 0.000000357 0.000000309 0.000000716 34 1 -0.000000080 -0.000000051 0.000000015 35 1 0.000000037 0.000000490 0.000000050 36 1 -0.000000114 -0.000000360 -0.000000299 37 1 -0.000000178 -0.000000762 -0.000000323 38 1 -0.000000285 -0.000001184 -0.000000480 39 1 -0.000000328 -0.000000836 -0.000000617 40 1 -0.000000245 -0.000000408 -0.000000466 41 1 0.000000035 0.000000404 0.000000049 42 1 0.000000250 0.000001134 0.000000425 43 1 0.000000294 0.000001078 0.000000520 44 1 0.000000214 0.000000243 0.000000407 45 1 0.000000111 -0.000000067 0.000000323 46 1 -0.000000162 0.000000408 -0.000000367 47 1 -0.000000170 0.000000557 -0.000000376 48 1 -0.000000073 0.000000705 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000027 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -2.86D-11 DEPred=-4.42D-12 R= 6.49D+00 Trust test= 6.49D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.24953103D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.104269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977463 6.695197 2 9 0 -2.003128 10.812771 2.790484 3 9 0 2.382338 9.359617 -0.049470 4 8 0 1.084526 8.430853 4.470817 5 7 0 1.112613 11.208235 5.094552 6 7 0 2.114124 10.936098 5.958482 7 7 0 2.699034 12.629223 4.575611 8 7 0 -0.487528 7.380561 6.491537 9 7 0 3.764024 4.202901 11.977353 10 6 0 3.038410 11.812930 5.606697 11 6 0 1.479356 12.215166 4.279703 12 6 0 -0.110888 10.438688 5.110346 13 6 0 -0.054232 9.196519 4.177880 14 6 0 -1.351267 8.341295 4.376552 15 6 0 -1.364431 7.115303 3.453922 16 6 0 -1.472844 7.893720 5.807507 17 6 0 -2.182968 7.278226 8.052157 18 6 0 -0.862869 7.032150 7.771471 19 6 0 2.980636 4.685578 11.266068 20 6 0 0.124825 6.437177 8.682566 21 6 0 -0.109513 6.367902 10.064136 22 6 0 0.820634 5.792459 10.914127 23 6 0 2.016764 5.277910 10.392550 24 6 0 2.266458 5.349257 9.015129 25 6 0 1.326683 5.924079 8.173674 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183170 9.291830 1.968385 28 6 0 1.294978 9.718861 0.653793 29 6 0 0.327565 10.500705 0.041345 30 6 0 -0.791198 10.863459 0.784796 31 6 0 -0.900687 10.436255 2.098349 32 1 0 3.989775 11.868475 6.118717 33 1 0 0.834738 12.611520 3.507629 34 1 0 0.911037 7.992844 5.326940 35 1 0 -2.211546 8.973727 4.140462 36 1 0 -2.733153 7.070298 8.958603 37 1 0 -1.019384 6.782812 10.485358 38 1 0 0.631892 5.746175 11.981247 39 1 0 3.191846 4.952008 8.611900 40 1 0 1.515545 5.972960 7.107178 41 1 0 1.958836 8.682245 2.414587 42 1 0 0.449150 10.815767 -0.988878 43 1 0 -1.580377 11.473010 0.358544 44 1 0 -0.939874 11.090006 4.828555 45 1 0 -0.258183 10.114525 6.141989 46 1 0 -0.481612 6.497545 3.633674 47 1 0 -2.257025 6.511270 3.636146 48 1 0 -1.367284 7.422574 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442847 3.895249 5.611644 2.846697 0.000000 6 N 5.923759 5.196458 6.217131 3.090222 1.350354 7 N 7.629523 5.347570 5.672917 4.499325 2.192085 8 N 2.556217 5.270190 7.411988 2.767269 4.377569 9 N 9.350106 12.702322 13.158467 9.022381 10.172395 10 C 7.206470 5.860758 6.200114 4.067718 2.082461 11 C 6.598677 4.038834 5.264150 3.809650 1.346250 12 C 4.088243 3.016997 5.831319 2.422687 1.445478 13 C 4.036573 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847801 15 C 3.716195 3.810426 5.599015 2.960091 5.057618 16 C 1.738016 4.231369 7.163481 2.935199 4.263672 17 C 1.715054 6.341179 9.529458 4.983078 5.920579 18 C 2.543572 6.356375 8.781548 4.079587 5.339298 19 C 8.190032 11.585159 12.257488 7.987349 9.171814 20 C 3.983391 7.641377 9.480795 4.757583 6.050832 21 C 4.700281 8.732047 10.837191 6.080026 7.044088 22 C 6.074745 9.958451 11.634604 6.967568 7.955083 23 C 6.765589 10.226711 11.217387 6.773259 8.003438 24 C 6.297203 9.318023 9.912789 5.616401 7.143522 25 C 4.981808 7.997854 8.974264 4.478135 6.119568 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162539 30 C 6.927193 2.343956 3.609552 4.798194 4.724125 31 C 5.606862 1.355062 4.068234 3.686641 3.691418 32 H 7.989824 6.935887 6.850165 4.793046 3.124563 33 H 6.787558 3.435590 5.061906 4.297453 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230073 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449403 7.251532 10.609175 6.046983 6.844218 37 H 4.424573 8.741820 11.366365 6.581579 7.293187 38 H 6.771749 10.820529 12.683027 7.988675 8.802940 39 H 7.122530 9.758339 9.752008 5.804457 7.472303 40 H 4.925498 7.378257 7.964822 3.630071 5.623266 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874429 4.505248 2.596165 5.991644 6.132075 43 H 7.368068 2.555185 4.509546 5.767774 5.454546 44 H 4.155992 2.315405 6.150322 3.361141 2.073026 45 H 3.492622 3.842520 6.773212 2.725883 2.042647 46 H 4.210570 4.652650 5.473501 2.625124 5.183273 47 H 3.465306 4.391186 6.574232 3.943024 5.961785 48 H 4.611166 3.470748 4.882390 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180682 11.266006 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951097 0.000000 11 C 2.203915 1.321597 5.668708 11.343276 2.086470 12 C 2.432577 3.602784 3.376638 10.052650 3.471741 13 C 3.301279 4.418384 2.972955 10.017339 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742093 6.940694 3.172763 10.364942 6.788752 16 C 4.705868 6.430173 1.304637 8.894602 5.979293 17 C 6.019012 8.034519 2.306626 7.760896 7.335299 18 C 5.233567 7.363959 1.378587 6.863107 6.539272 19 C 8.245624 10.389563 6.487468 1.163013 9.101152 20 C 5.623010 7.863528 2.462835 5.393642 6.844609 21 C 6.532180 8.787263 3.732538 4.832382 7.708860 22 C 7.258689 9.510338 4.877772 3.510083 8.326670 23 C 7.189265 9.399153 5.090238 2.592327 8.164229 24 C 6.370172 8.537819 4.251958 3.511639 7.347952 25 C 5.536016 7.732293 2.870937 4.834363 6.648153 26 C 4.037249 4.386132 4.430074 11.353617 4.670799 27 C 4.414880 4.498184 5.186819 11.521174 4.799498 28 C 5.503852 5.081558 6.536377 12.835303 5.652959 29 C 6.196279 5.542023 7.211426 13.926230 6.328014 30 C 5.934070 5.447009 6.692510 13.798058 6.230419 31 C 4.923368 4.889164 5.367316 12.578115 5.451627 32 H 2.100731 2.150797 6.350324 9.650679 1.081825 33 H 3.232730 2.148603 6.165633 12.289093 3.146427 34 H 3.241760 5.025677 1.920199 8.168917 4.381443 35 H 5.086012 6.137247 3.322344 10.949204 6.145971 36 H 6.887759 8.923056 3.350449 7.716744 8.187721 37 H 6.896468 9.106716 4.073178 5.635865 8.097476 38 H 8.087398 10.319538 5.836200 3.491699 9.123143 39 H 6.634113 8.687584 4.891994 3.494971 7.491798 40 H 5.129380 7.219094 2.524412 5.648661 6.218988 41 H 4.202756 4.560323 4.929564 10.713063 4.599591 42 H 7.145098 6.270099 8.284602 14.927878 7.155433 43 H 6.730298 6.118320 7.453594 14.711011 6.999418 44 H 3.259958 3.959144 4.090246 10.984725 4.117629 45 H 2.517240 4.185974 2.765745 9.229135 3.746818 46 H 5.642989 6.971458 2.991176 9.638869 6.673582 47 H 6.639223 7.929342 3.469876 10.543117 7.748052 48 H 6.090165 6.953729 4.180073 11.327872 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544809 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212309 4.789184 4.818858 3.915598 4.673362 18 C 6.673987 4.387660 4.272269 3.671221 4.347379 19 C 10.380647 8.974893 8.933164 8.921608 9.263520 20 C 7.389527 5.369209 5.285663 4.934194 5.478728 21 C 8.377032 6.411812 6.530861 6.146938 6.769665 22 C 9.257465 7.492600 7.598029 7.345312 7.885372 23 C 9.261815 7.685194 7.633259 7.544547 7.934296 24 C 8.377618 6.841155 6.601970 6.599744 6.872357 25 C 7.400275 5.642009 5.346228 5.237602 5.562118 26 C 3.316568 2.517995 1.524988 2.537873 2.998597 27 C 3.738423 3.586334 2.534190 3.623005 3.665291 28 C 4.405991 4.728158 3.809514 4.770664 4.657434 29 C 4.714836 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399277 3.851600 4.424444 4.636971 31 C 3.686114 3.113827 2.564739 3.127634 3.616816 32 H 3.131193 4.458312 5.221129 6.633466 7.639456 33 H 1.081077 2.860789 3.591898 4.875292 5.920103 34 H 4.387219 2.659585 1.923776 2.478442 3.075065 35 H 4.914170 2.738530 2.169111 1.093521 2.154688 36 H 8.130621 5.747295 5.878158 4.951790 5.672472 37 H 8.617675 6.563653 6.822154 6.313203 7.047745 38 H 10.093553 8.353483 8.559683 8.276409 8.864259 39 H 8.628674 7.298807 6.943589 7.075685 7.214170 40 H 6.852814 5.155128 4.629937 4.613452 4.790145 41 H 4.023691 3.825699 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059784 43 H 5.028743 5.080241 4.700942 5.099463 5.349542 44 H 2.723949 1.091256 2.189299 2.815841 4.227070 45 H 3.301491 1.091359 2.177626 2.730558 4.176700 46 H 6.078975 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297915 6.766872 27 C 4.873190 7.238631 6.555016 10.530686 7.372203 28 C 6.128029 8.531623 7.907974 11.865739 8.752137 29 C 6.579246 8.992234 8.555867 12.917001 9.551130 30 C 5.874658 8.222254 7.968544 12.737739 9.099772 31 C 4.533178 6.860410 6.616168 11.497045 7.771501 32 H 6.762820 7.931667 7.047680 8.894245 7.142140 33 H 5.733411 7.629109 7.224374 11.296849 8.087426 34 H 2.433857 4.184538 3.169449 7.105948 3.781330 35 H 2.119229 4.263438 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867091 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034316 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275431 9.765559 6.905903 42 H 7.643512 10.058955 9.632283 13.934538 10.621398 43 H 6.520282 8.783565 8.671075 13.632540 9.877078 44 H 3.385062 5.144566 5.013270 9.890838 6.134803 45 H 2.553283 3.924046 3.538629 8.137543 4.485992 46 H 2.767200 4.798653 4.189573 8.574604 5.085541 47 H 2.690895 4.482729 4.394985 9.433024 5.580775 48 H 3.436289 5.707284 5.403941 10.242492 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039561 9.081598 9.037361 7.929038 6.717922 27 C 8.704113 9.612666 9.368724 8.147024 7.061724 28 C 10.087422 10.996186 10.727833 9.484153 8.423181 29 C 10.850228 11.858673 11.716588 10.527371 9.385016 30 C 10.333483 11.441870 11.462633 10.367934 9.136651 31 C 8.979489 10.111664 10.193813 9.151514 7.888630 32 H 7.913710 8.364054 8.099010 7.338885 6.830135 33 H 9.102865 10.067572 10.128235 9.226204 8.169200 34 H 5.111065 6.005542 5.852684 4.735869 3.543507 35 H 6.804321 8.074474 8.403944 7.546634 6.171402 36 H 2.932414 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255293 9.049230 8.674143 7.400716 6.416711 42 H 11.927479 12.924906 12.753909 11.544068 10.423581 43 H 11.064542 12.225132 12.328827 11.279847 10.015881 44 H 7.099231 8.258183 8.572060 7.795137 6.558498 45 H 5.426097 6.528201 6.829019 6.110362 4.919286 46 H 6.442524 7.429535 7.308338 6.150651 4.920405 47 H 6.778747 7.934588 8.089218 7.123596 5.811790 48 H 7.832751 8.935563 8.935738 7.822562 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641968 5.633949 6.461282 7.226135 7.233150 33 H 3.159581 3.675734 4.089459 4.089975 3.621216 34 H 3.196342 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302341 8.314803 9.602634 10.032606 9.217938 37 H 8.342175 9.147965 10.518380 11.167562 10.526379 38 H 10.059768 10.636399 12.022193 12.855327 12.392429 39 H 8.152418 8.185666 9.468498 10.604083 10.586475 40 H 5.899041 6.126383 7.465025 8.475717 8.319288 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654137 4.734220 5.439200 5.222370 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666692 3.192153 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012589 4.964663 0.000000 35 H 2.833296 7.123864 4.786842 3.481434 0.000000 36 H 7.858160 8.734141 8.552666 5.226872 5.206688 37 H 9.148971 8.367987 9.279025 5.639147 6.817556 38 H 11.046146 9.117412 10.907626 7.028887 8.943162 39 H 9.447336 7.395280 9.501456 5.023917 8.084839 40 H 7.130747 6.469619 7.582264 2.759458 5.630028 41 H 3.369485 5.291253 4.230548 3.170955 4.522797 42 H 3.390732 8.010127 4.857158 6.933383 6.064862 43 H 2.136295 8.022629 4.128647 6.557717 4.576865 44 H 2.807659 5.154801 2.684976 3.642344 2.563056 45 H 4.106988 4.595871 3.790687 2.555956 3.020456 46 H 4.248092 7.417252 6.255346 2.653778 3.062839 47 H 4.428316 8.595656 6.840217 3.884644 2.513980 48 H 3.064998 7.890091 5.743620 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313145 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762706 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809937 10.094666 7.337689 5.436648 42 H 11.095403 12.250691 13.926892 11.579335 9.494004 43 H 9.730045 11.174303 13.144504 11.550561 9.240094 44 H 6.035826 7.110392 9.065759 8.310224 6.115993 45 H 4.829711 5.526717 7.346540 6.682421 4.607631 46 H 5.809677 6.878674 8.454964 6.376968 4.040923 47 H 5.372872 6.965429 8.864080 7.541858 5.154621 48 H 6.703386 8.112802 9.925001 8.087717 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987247 4.531880 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494978 6.393853 6.057145 4.767435 4.407279 47 H 4.896817 6.873350 5.984930 4.911369 4.822662 48 H 3.556674 5.131636 4.543201 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496960192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000013 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 387. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2251 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 387. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2863 2403. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 0.000000105 -0.000000174 2 9 0.000000239 0.000000685 0.000000381 3 9 0.000000126 0.000000789 0.000000164 4 8 -0.000000044 0.000000131 0.000000086 5 7 0.000000387 -0.000000023 0.000000477 6 7 0.000000069 -0.000000178 0.000000423 7 7 0.000000423 -0.000000021 0.000000683 8 7 -0.000000119 -0.000000154 -0.000000149 9 7 -0.000000405 -0.000001478 -0.000000724 10 6 0.000000302 -0.000000332 0.000000663 11 6 0.000000194 0.000000084 0.000000681 12 6 0.000000173 0.000000171 0.000000343 13 6 0.000000046 0.000000194 0.000000100 14 6 -0.000000036 0.000000392 -0.000000040 15 6 -0.000000110 0.000000510 -0.000000279 16 6 -0.000000067 0.000000101 -0.000000090 17 6 -0.000000089 -0.000000283 -0.000000222 18 6 -0.000000052 -0.000000268 -0.000000376 19 6 -0.000000366 -0.000001289 -0.000000645 20 6 -0.000000211 -0.000000554 -0.000000400 21 6 -0.000000217 -0.000000792 -0.000000409 22 6 -0.000000362 -0.000000991 -0.000000439 23 6 -0.000000312 -0.000001026 -0.000000613 24 6 -0.000000280 -0.000000807 -0.000000592 25 6 -0.000000308 -0.000000539 -0.000000452 26 6 0.000000116 0.000000512 0.000000187 27 6 0.000000047 0.000000561 0.000000180 28 6 0.000000174 0.000000766 0.000000221 29 6 0.000000198 0.000000967 0.000000348 30 6 0.000000213 0.000000945 0.000000427 31 6 0.000000235 0.000000677 0.000000374 32 1 0.000000321 -0.000000444 0.000000631 33 1 0.000000395 0.000000301 0.000000749 34 1 -0.000000012 -0.000000007 -0.000000193 35 1 0.000000060 0.000000435 0.000000073 36 1 -0.000000192 -0.000000343 -0.000000268 37 1 -0.000000194 -0.000000795 -0.000000317 38 1 -0.000000295 -0.000001201 -0.000000486 39 1 -0.000000332 -0.000000808 -0.000000614 40 1 -0.000000229 -0.000000392 -0.000000420 41 1 0.000000038 0.000000394 0.000000032 42 1 0.000000250 0.000001148 0.000000396 43 1 0.000000303 0.000001083 0.000000506 44 1 0.000000250 0.000000210 0.000000489 45 1 0.000000162 -0.000000070 0.000000238 46 1 -0.000000172 0.000000390 -0.000000368 47 1 -0.000000162 0.000000555 -0.000000380 48 1 -0.000000079 0.000000689 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000026 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 4.05D-11 DEPred=-4.10D-12 R=-9.86D+00 Trust test=-9.86D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.08908158D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 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1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 -0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 0.00000 0.00000 0.00000 0.00000 2.36133 D64 -0.80828 0.00000 0.00000 0.00000 0.00000 -0.80828 D65 -1.77116 0.00000 0.00000 0.00000 0.00000 -1.77116 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0.01256 D103 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.434702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977463 6.695197 2 9 0 -2.003127 10.812776 2.790486 3 9 0 2.382332 9.359610 -0.049473 4 8 0 1.084525 8.430854 4.470817 5 7 0 1.112617 11.208234 5.094551 6 7 0 2.114124 10.936100 5.958485 7 7 0 2.699044 12.629213 4.575604 8 7 0 -0.487529 7.380563 6.491538 9 7 0 3.764026 4.202906 11.977355 10 6 0 3.038414 11.812926 5.606697 11 6 0 1.479365 12.215158 4.279697 12 6 0 -0.110886 10.438689 5.110346 13 6 0 -0.054232 9.196521 4.177880 14 6 0 -1.351269 8.341298 4.376554 15 6 0 -1.364435 7.115306 3.453923 16 6 0 -1.472845 7.893722 5.807508 17 6 0 -2.182969 7.278224 8.052157 18 6 0 -0.862870 7.032150 7.771471 19 6 0 2.980638 4.685582 11.266069 20 6 0 0.124825 6.437177 8.682567 21 6 0 -0.109523 6.367884 10.064135 22 6 0 0.820625 5.792441 10.914126 23 6 0 2.016765 5.277913 10.392552 24 6 0 2.266467 5.349278 9.015133 25 6 0 1.326692 5.924099 8.173677 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183167 9.291827 1.968384 28 6 0 1.294974 9.718857 0.653792 29 6 0 0.327562 10.500704 0.041344 30 6 0 -0.791199 10.863460 0.784797 31 6 0 -0.900688 10.436258 2.098349 32 1 0 3.989778 11.868471 6.118719 33 1 0 0.834751 12.611509 3.507618 34 1 0 0.911036 7.992844 5.326939 35 1 0 -2.211547 8.973731 4.140465 36 1 0 -2.733155 7.070296 8.958602 37 1 0 -1.019401 6.782776 10.485355 38 1 0 0.631875 5.746143 11.981243 39 1 0 3.191863 4.952045 8.611906 40 1 0 1.515561 5.972994 7.107184 41 1 0 1.958832 8.682240 2.414585 42 1 0 0.449147 10.815765 -0.988880 43 1 0 -1.580377 11.473013 0.358545 44 1 0 -0.939871 11.090009 4.828557 45 1 0 -0.258180 10.114527 6.141989 46 1 0 -0.481617 6.497547 3.633674 47 1 0 -2.257029 6.511274 3.636149 48 1 0 -1.367289 7.422577 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642179 4.246252 4.793737 0.000000 5 N 5.442851 3.895248 5.611645 2.846695 0.000000 6 N 5.923760 5.196458 6.217139 3.090224 1.350354 7 N 7.629527 5.347569 5.672914 4.499319 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377568 9 N 9.350107 12.702322 13.158467 9.022382 10.172393 10 C 7.206472 5.860758 6.200118 4.067717 2.082461 11 C 6.598682 4.038833 5.264144 3.809644 1.346250 12 C 4.088246 3.016996 5.831319 2.422687 1.445478 13 C 4.036574 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716192 3.810427 5.599013 2.960092 5.057618 16 C 1.738015 4.231370 7.163480 2.935199 4.263673 17 C 1.715054 6.341181 9.529457 4.983079 5.920583 18 C 2.543572 6.356377 8.781547 4.079588 5.339300 19 C 8.190033 11.585159 12.257488 7.987350 9.171812 20 C 3.983391 7.641378 9.480795 4.757584 6.050833 21 C 4.700280 8.732053 10.837196 6.080033 7.044102 22 C 6.074744 9.958456 11.634609 6.967574 7.955094 23 C 6.765589 10.226712 11.217387 6.773260 8.003437 24 C 6.297204 9.318018 9.912783 5.616396 7.143507 25 C 4.981809 7.997849 8.974258 4.478129 6.119553 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648241 3.667494 28 C 7.594474 4.079165 1.343870 4.033971 4.687413 29 C 7.840895 3.617635 2.352110 4.947475 5.162539 30 C 6.927194 2.343956 3.609552 4.798194 4.724125 31 C 5.606863 1.355061 4.068234 3.686640 3.691418 32 H 7.989826 6.935887 6.850172 4.793045 3.124562 33 H 6.787564 3.435589 5.061892 4.297444 2.136527 34 H 4.110214 4.783090 5.739213 0.977188 3.230073 35 H 2.843674 2.290844 6.229623 3.356775 4.117444 36 H 2.449403 7.251534 10.609174 6.046984 6.844223 37 H 4.424572 8.741831 11.366374 6.581590 7.293212 38 H 6.771748 10.820537 12.683035 7.988684 8.802959 39 H 7.122531 9.758330 9.751997 5.804447 7.472279 40 H 4.925500 7.378247 7.964810 3.630055 5.623237 41 H 6.562143 4.514155 2.590321 2.248488 3.778748 42 H 8.874429 4.505248 2.596166 5.991644 6.132075 43 H 7.368069 2.555185 4.509547 5.767774 5.454546 44 H 4.155996 2.315405 6.150324 3.361141 2.073026 45 H 3.492627 3.842520 6.773212 2.725881 2.042647 46 H 4.210568 4.652651 5.473498 2.625126 5.183272 47 H 3.465302 4.391187 6.574229 3.943025 5.961785 48 H 4.611164 3.470749 4.882387 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432214 0.000000 9 N 9.180679 11.265999 7.633309 0.000000 10 C 1.321701 1.358179 5.732457 9.951090 0.000000 11 C 2.203915 1.321597 5.668706 11.343271 2.086470 12 C 2.432576 3.602784 3.376639 10.052649 3.471741 13 C 3.301281 4.418381 2.972955 10.017339 4.295528 14 C 4.609170 5.901768 2.478350 10.053094 5.730164 15 C 5.742096 6.940691 3.172764 10.364944 6.788752 16 C 4.705868 6.430172 1.304637 8.894602 5.979293 17 C 6.019014 8.034523 2.306626 7.760896 7.335301 18 C 5.233568 7.363960 1.378587 6.863107 6.539272 19 C 8.245621 10.389557 6.487468 1.163013 9.101147 20 C 5.623010 7.863527 2.462836 5.393643 6.844608 21 C 6.532194 8.787278 3.732539 4.832382 7.708874 22 C 7.258701 9.510350 4.877774 3.510083 8.326682 23 C 7.189263 9.399148 5.090238 2.592328 8.164225 24 C 6.370156 8.537798 4.251957 3.511639 7.347931 25 C 5.535998 7.732272 2.870936 4.834363 6.648132 26 C 4.037253 4.386129 4.430074 11.353617 4.670800 27 C 4.414887 4.498180 5.186818 11.521174 4.799501 28 C 5.503859 5.081555 6.536377 12.835304 5.652963 29 C 6.196284 5.542021 7.211426 13.926231 6.328018 30 C 5.934073 5.447008 6.692510 13.798058 6.230421 31 C 4.923371 4.889163 5.367316 12.578115 5.451628 32 H 2.100731 2.150797 6.350322 9.650671 1.081825 33 H 3.232730 2.148603 6.165631 12.289089 3.146427 34 H 3.241763 5.025673 1.920199 8.168918 4.381442 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887761 8.923061 3.350449 7.716745 8.187724 37 H 6.896494 9.106745 4.073182 5.635865 8.097504 38 H 8.087418 10.319560 5.836202 3.491699 9.123164 39 H 6.634085 8.687549 4.891992 3.494972 7.491764 40 H 5.129348 7.219057 2.524409 5.648661 6.218951 41 H 4.202764 4.560319 4.929563 10.713064 4.599595 42 H 7.145104 6.270096 8.284602 14.927879 7.155437 43 H 6.730300 6.118319 7.453595 14.711011 6.999420 44 H 3.259956 3.959146 4.090246 10.984724 4.117629 45 H 2.517236 4.185974 2.765745 9.229133 3.746816 46 H 5.642993 6.971454 2.991177 9.638872 6.673582 47 H 6.639225 7.929339 3.469877 10.543121 7.748052 48 H 6.090168 6.953726 4.180074 11.327875 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387397 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897253 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969482 2.522980 1.504239 2.481340 17 C 7.212314 4.789188 4.818859 3.915598 4.673360 18 C 6.673989 4.387662 4.272270 3.671221 4.347379 19 C 10.380643 8.974892 8.933165 8.921608 9.263522 20 C 7.389527 5.369210 5.285663 4.934194 5.478728 21 C 8.377046 6.411823 6.530868 6.146940 6.769663 22 C 9.257477 7.492609 7.598035 7.345314 7.885371 23 C 9.261812 7.685194 7.633260 7.544548 7.934298 24 C 8.377601 6.841146 6.601964 6.599743 6.872362 25 C 7.400258 5.641999 5.346222 5.237601 5.562123 26 C 3.316563 2.517995 1.524987 2.537873 2.998596 27 C 3.738417 3.586335 2.534190 3.623004 3.665289 28 C 4.405985 4.728158 3.809514 4.770663 4.657432 29 C 4.714832 5.088307 4.354032 5.125969 5.096025 30 C 4.381423 4.399277 3.851600 4.424444 4.636971 31 C 3.686111 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458311 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591893 4.875289 5.920097 34 H 4.387214 2.659586 1.923776 2.478442 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130627 5.747298 5.878159 4.951789 5.672469 37 H 8.617703 6.563674 6.822166 6.313206 7.047741 38 H 10.093573 8.353497 8.559692 8.276412 8.864257 39 H 8.628644 7.298791 6.943579 7.075683 7.214176 40 H 6.852781 5.155107 4.629924 4.613449 4.790153 41 H 4.023685 3.825699 2.725091 3.862943 3.818325 42 H 5.547751 6.136479 5.437899 6.176760 6.059783 43 H 5.028741 5.080241 4.700942 5.099463 5.349543 44 H 2.723952 1.091256 2.189300 2.815842 4.227072 45 H 3.301492 1.091359 2.177626 2.730558 4.176700 46 H 6.078970 4.224998 2.786266 2.169696 1.092385 47 H 6.849021 4.712089 3.515158 2.172001 1.093063 48 H 5.880953 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406812 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297915 6.766872 27 C 4.873189 7.238630 6.555016 10.530687 7.372203 28 C 6.128028 8.531623 7.907974 11.865739 8.752137 29 C 6.579245 8.992234 8.555867 12.917001 9.551130 30 C 5.874659 8.222255 7.968544 12.737740 9.099772 31 C 4.533178 6.860412 6.616169 11.497045 7.771502 32 H 6.762819 7.931668 7.047679 8.894238 7.142138 33 H 5.733411 7.629116 7.224376 11.296846 8.087427 34 H 2.433857 4.184539 3.169450 7.105949 3.781331 35 H 2.119229 4.263437 4.332768 9.804144 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829292 2.742228 2.729808 4.583454 2.163039 38 H 6.867092 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687011 4.593496 2.152080 41 H 4.889795 7.134984 6.275431 9.765559 6.905902 42 H 7.643512 10.058955 9.632283 13.934539 10.621398 43 H 6.520282 8.783566 8.671076 13.632541 9.877079 44 H 3.385063 5.144570 5.013272 9.890837 6.134804 45 H 2.553284 3.924051 3.538631 8.137542 4.485993 46 H 2.767199 4.798650 4.189573 8.574606 5.085541 47 H 2.690894 4.482725 4.394984 9.433027 5.580776 48 H 3.436289 5.707282 5.403941 10.242494 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039567 9.081603 9.037361 7.929033 6.717916 27 C 8.704118 9.612671 9.368725 8.147018 7.061718 28 C 10.087427 10.996191 10.727834 9.484147 8.423175 29 C 10.850234 11.858678 11.716589 10.527366 9.385010 30 C 10.333489 11.441876 11.462633 10.367929 9.136646 31 C 8.979495 10.111670 10.193814 9.151509 7.888625 32 H 7.913724 8.364065 8.099005 7.338861 6.830112 33 H 9.102880 10.067584 10.128233 9.226188 8.169184 34 H 5.111072 6.005548 5.852685 4.735864 3.543500 35 H 6.804323 8.074475 8.403944 7.546632 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255298 9.049235 8.674143 7.400710 6.416704 42 H 11.927484 12.924911 12.753909 11.544063 10.423575 43 H 11.064548 12.225138 12.328827 11.279843 10.015876 44 H 7.099241 8.258191 8.572059 7.795128 6.558488 45 H 5.426109 6.528211 6.829018 6.110352 4.919274 46 H 6.442521 7.429534 7.308340 6.150657 4.920411 47 H 6.778742 7.934584 8.089220 7.123604 5.811798 48 H 7.832750 8.935563 8.935740 7.822565 6.540416 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641971 5.633955 6.461288 7.226140 7.233154 33 H 3.159572 3.675721 4.089446 4.089963 3.621207 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342186 9.147975 10.518391 11.167572 10.526390 38 H 10.059777 10.636407 12.022201 12.855336 12.392437 39 H 8.152408 8.185656 9.468488 10.604073 10.586466 40 H 5.899029 6.126370 7.465013 8.475706 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990155 4.929833 4.987091 4.052829 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324067 3.654135 4.734218 5.439198 5.222370 47 H 4.008189 4.727353 5.639128 5.959722 5.405589 48 H 2.666691 3.192151 3.927895 4.235058 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490860 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012589 4.964657 0.000000 35 H 2.833297 7.123864 4.786842 3.481434 0.000000 36 H 7.858161 8.734143 8.552674 5.226873 5.206687 37 H 9.148983 8.368015 9.279053 5.639159 6.817560 38 H 11.046154 9.117434 10.907646 7.028895 8.943164 39 H 9.447327 7.395241 9.501428 5.023907 8.084837 40 H 7.130736 6.469580 7.582234 2.759442 5.630025 41 H 3.369485 5.291259 4.230536 3.170954 4.522796 42 H 3.390732 8.010132 4.857147 6.933382 6.064862 43 H 2.136296 8.022632 4.128641 6.557717 4.576866 44 H 2.807661 5.154800 2.684982 3.642344 2.563057 45 H 4.106988 4.595868 3.790690 2.555956 3.020457 46 H 4.248092 7.417253 6.255338 2.653779 3.062839 47 H 4.428316 8.595657 6.840212 3.884644 2.513980 48 H 3.064998 7.890092 5.743613 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809947 10.094674 7.337678 5.436634 42 H 11.095403 12.250702 13.926900 11.579326 9.493993 43 H 9.730046 11.174314 13.144513 11.550553 9.240085 44 H 6.035829 7.110411 9.065772 8.310209 6.115974 45 H 4.829716 5.526739 7.346555 6.682403 4.607608 46 H 5.809675 6.878670 8.454962 6.376976 4.040933 47 H 5.372868 6.965419 8.864074 7.541869 5.154636 48 H 6.703383 8.112800 9.925000 8.087722 5.702609 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987249 4.531881 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494976 6.393852 6.057145 4.767437 4.407280 47 H 4.896815 6.873348 5.984931 4.911370 4.822662 48 H 3.556672 5.131635 4.543201 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497984669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2216. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2216. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 0.000000053 -0.000000086 2 9 0.000000206 0.000000682 0.000000401 3 9 0.000000109 0.000000812 0.000000159 4 8 0.000000030 0.000000083 -0.000000080 5 7 0.000000145 -0.000000009 0.000000530 6 7 0.000000304 -0.000000295 0.000000414 7 7 0.000000362 -0.000000053 0.000000813 8 7 -0.000000140 -0.000000055 -0.000000281 9 7 -0.000000453 -0.000001458 -0.000000767 10 6 0.000000278 -0.000000223 0.000000569 11 6 0.000000424 0.000000108 0.000000661 12 6 0.000000182 0.000000052 0.000000348 13 6 0.000000082 0.000000317 0.000000119 14 6 0.000000007 0.000000303 -0.000000041 15 6 -0.000000111 0.000000510 -0.000000250 16 6 0.000000004 0.000000077 -0.000000140 17 6 -0.000000186 -0.000000200 -0.000000230 18 6 -0.000000201 -0.000000335 -0.000000232 19 6 -0.000000427 -0.000001237 -0.000000710 20 6 -0.000000202 -0.000000566 -0.000000337 21 6 -0.000000229 -0.000000773 -0.000000364 22 6 -0.000000186 -0.000001048 -0.000000529 23 6 -0.000000329 -0.000001037 -0.000000529 24 6 -0.000000335 -0.000000811 -0.000000489 25 6 -0.000000197 -0.000000604 -0.000000462 26 6 0.000000121 0.000000516 0.000000199 27 6 0.000000118 0.000000542 0.000000123 28 6 0.000000116 0.000000773 0.000000229 29 6 0.000000227 0.000000973 0.000000351 30 6 0.000000257 0.000000926 0.000000404 31 6 0.000000180 0.000000725 0.000000301 32 1 0.000000270 -0.000000438 0.000000612 33 1 0.000000358 0.000000317 0.000000713 34 1 -0.000000072 -0.000000037 -0.000000010 35 1 0.000000042 0.000000483 0.000000052 36 1 -0.000000126 -0.000000361 -0.000000285 37 1 -0.000000183 -0.000000751 -0.000000322 38 1 -0.000000287 -0.000001172 -0.000000501 39 1 -0.000000355 -0.000000833 -0.000000619 40 1 -0.000000252 -0.000000414 -0.000000468 41 1 0.000000035 0.000000407 0.000000044 42 1 0.000000251 0.000001136 0.000000419 43 1 0.000000294 0.000001078 0.000000516 44 1 0.000000217 0.000000240 0.000000411 45 1 0.000000113 -0.000000066 0.000000305 46 1 -0.000000166 0.000000406 -0.000000369 47 1 -0.000000166 0.000000557 -0.000000377 48 1 -0.000000073 0.000000700 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001458 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000030 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 1.23D-11 DEPred=-3.43D-12 R=-3.57D+00 Trust test=-3.57D+00 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.06489397D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 -0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 -0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00001 0.00001 -1.56632 D15 2.57043 0.00000 0.00000 0.00001 0.00001 2.57044 D16 0.53113 0.00000 0.00000 0.00001 0.00001 0.53114 D17 1.54005 0.00000 0.00000 0.00001 0.00001 1.54006 D18 -0.60637 0.00000 0.00000 0.00001 0.00001 -0.60636 D19 -2.64568 0.00000 0.00000 0.00001 0.00001 -2.64566 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 0.00000 0.00000 0.00000 0.00000 0.91814 D31 3.03379 -0.00000 0.00000 0.00000 0.00000 3.03379 D32 -1.13545 0.00000 0.00000 0.00000 0.00000 -1.13545 D33 3.04830 0.00000 0.00000 -0.00000 -0.00000 3.04830 D34 -1.11923 -0.00000 0.00000 -0.00000 -0.00000 -1.11923 D35 0.99471 0.00000 0.00000 -0.00000 -0.00000 0.99471 D36 -1.14767 0.00000 0.00000 -0.00000 -0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 -0.00000 -0.00000 0.96798 D38 3.08193 -0.00000 0.00000 -0.00000 -0.00000 3.08192 D39 -1.05376 -0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 -0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 0.00000 0.00000 0.00000 0.00000 1.01135 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11130 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00000 -0.00000 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 D66 1.34242 -0.00000 0.00000 -0.00000 -0.00000 1.34241 D67 0.30103 -0.00000 0.00000 -0.00001 -0.00001 0.30103 D68 -2.86858 0.00000 0.00000 -0.00000 -0.00000 -2.86858 D69 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D70 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02291 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86905 -0.00000 0.00000 -0.00002 -0.00002 2.86903 D74 -0.27413 -0.00000 0.00000 -0.00002 -0.00002 -0.27416 D75 -0.28886 -0.00000 0.00000 -0.00002 -0.00002 -0.28888 D76 2.85114 -0.00000 0.00000 -0.00002 -0.00002 2.85112 D77 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11181 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11635 0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.518132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977464 6.695196 2 9 0 -2.003129 10.812768 2.790483 3 9 0 2.382341 9.359621 -0.049469 4 8 0 1.084527 8.430853 4.470817 5 7 0 1.112611 11.208235 5.094553 6 7 0 2.114122 10.936098 5.958482 7 7 0 2.699030 12.629226 4.575614 8 7 0 -0.487528 7.380559 6.491536 9 7 0 3.764023 4.202899 11.977353 10 6 0 3.038407 11.812932 5.606699 11 6 0 1.479352 12.215168 4.279707 12 6 0 -0.110890 10.438687 5.110346 13 6 0 -0.054232 9.196519 4.177880 14 6 0 -1.351267 8.341293 4.376551 15 6 0 -1.364429 7.115302 3.453921 16 6 0 -1.472844 7.893719 5.807506 17 6 0 -2.182967 7.278227 8.052157 18 6 0 -0.862868 7.032150 7.771470 19 6 0 2.980636 4.685576 11.266067 20 6 0 0.124826 6.437176 8.682566 21 6 0 -0.109508 6.367913 10.064137 22 6 0 0.820639 5.792468 10.914128 23 6 0 2.016764 5.277909 10.392550 24 6 0 2.266452 5.349245 9.015127 25 6 0 1.326678 5.924069 8.173672 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183172 9.291832 1.968386 28 6 0 1.294980 9.718863 0.653794 29 6 0 0.327567 10.500707 0.041345 30 6 0 -0.791197 10.863459 0.784796 31 6 0 -0.900687 10.436254 2.098348 32 1 0 3.989773 11.868477 6.118718 33 1 0 0.834733 12.611524 3.507634 34 1 0 0.911037 7.992844 5.326940 35 1 0 -2.211546 8.973725 4.140460 36 1 0 -2.733152 7.070300 8.958603 37 1 0 -1.019374 6.782831 10.485360 38 1 0 0.631901 5.746193 11.981249 39 1 0 3.191837 4.951988 8.611897 40 1 0 1.515536 5.972941 7.107175 41 1 0 1.958838 8.682248 2.414588 42 1 0 0.449152 10.815769 -0.988878 43 1 0 -1.580377 11.473008 0.358543 44 1 0 -0.939875 11.090004 4.828554 45 1 0 -0.258186 10.114524 6.141989 46 1 0 -0.481610 6.497544 3.633674 47 1 0 -2.257022 6.511268 3.636145 48 1 0 -1.367282 7.422572 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442845 3.895249 5.611644 2.846697 0.000000 6 N 5.923757 5.196459 6.217128 3.090220 1.350354 7 N 7.629520 5.347570 5.672918 4.499327 2.192085 8 N 2.556217 5.270190 7.411989 2.767269 4.377569 9 N 9.350106 12.702322 13.158467 9.022381 10.172396 10 C 7.206467 5.860758 6.200112 4.067719 2.082461 11 C 6.598674 4.038835 5.264152 3.809653 1.346250 12 C 4.088240 3.016997 5.831318 2.422687 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879326 2.439262 3.847801 15 C 3.716197 3.810426 5.599017 2.960091 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263672 17 C 1.715054 6.341178 9.529458 4.983077 5.920576 18 C 2.543572 6.356375 8.781548 4.079587 5.339297 19 C 8.190032 11.585159 12.257488 7.987349 9.171814 20 C 3.983391 7.641376 9.480795 4.757583 6.050831 21 C 4.700281 8.732043 10.837188 6.080022 7.044080 22 C 6.074745 9.958448 11.634601 6.967565 7.955076 23 C 6.765588 10.226711 11.217387 6.773259 8.003438 24 C 6.297203 9.318025 9.912792 5.616405 7.143529 25 C 4.981807 7.997857 8.974268 4.478140 6.119576 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594475 4.079165 1.343870 4.033972 4.687411 29 C 7.840895 3.617635 2.352110 4.947475 5.162538 30 C 6.927192 2.343956 3.609552 4.798194 4.724126 31 C 5.606861 1.355062 4.068234 3.686641 3.691418 32 H 7.989822 6.935887 6.850162 4.793045 3.124563 33 H 6.787555 3.435591 5.061910 4.297456 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230073 35 H 2.843674 2.290842 6.229624 3.356775 4.117444 36 H 2.449404 7.251531 10.609176 6.046982 6.844215 37 H 4.424574 8.741813 11.366359 6.581572 7.293172 38 H 6.771749 10.820524 12.683023 7.988670 8.802929 39 H 7.122529 9.758344 9.752014 5.804464 7.472317 40 H 4.925497 7.378262 7.964829 3.630080 5.623282 41 H 6.562145 4.514155 2.590321 2.248488 3.778746 42 H 8.874429 4.505248 2.596165 5.991644 6.132075 43 H 7.368067 2.555185 4.509546 5.767774 5.454547 44 H 4.155990 2.315405 6.150321 3.361141 2.073026 45 H 3.492619 3.842520 6.773212 2.725883 2.042647 46 H 4.210572 4.652650 5.473503 2.625124 5.183273 47 H 3.465308 4.391186 6.574234 3.943024 5.961785 48 H 4.611168 3.470748 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432217 0.000000 9 N 9.180683 11.266008 7.633308 0.000000 10 C 1.321700 1.358178 5.732459 9.951098 0.000000 11 C 2.203915 1.321597 5.668708 11.343277 2.086470 12 C 2.432577 3.602784 3.376638 10.052650 3.471741 13 C 3.301278 4.418385 2.972955 10.017339 4.295528 14 C 4.609169 5.901771 2.478349 10.053093 5.730164 15 C 5.742092 6.940696 3.172762 10.364941 6.788752 16 C 4.705868 6.430172 1.304637 8.894601 5.979293 17 C 6.019010 8.034516 2.306626 7.760895 7.335296 18 C 5.233566 7.363958 1.378587 6.863107 6.539271 19 C 8.245625 10.389564 6.487468 1.163013 9.101153 20 C 5.623009 7.863527 2.462835 5.393642 6.844608 21 C 6.532171 8.787253 3.732537 4.832382 7.708850 22 C 7.258681 9.510330 4.877772 3.510083 8.326661 23 C 7.189265 9.399154 5.090238 2.592327 8.164230 24 C 6.370181 8.537829 4.251959 3.511639 7.347962 25 C 5.536025 7.732303 2.870938 4.834363 6.648164 26 C 4.037248 4.386133 4.430074 11.353617 4.670798 27 C 4.414878 4.498185 5.186819 11.521174 4.799497 28 C 5.503850 5.081559 6.536378 12.835304 5.652957 29 C 6.196277 5.542024 7.211426 13.926230 6.328014 30 C 5.934069 5.447010 6.692510 13.798058 6.230419 31 C 4.923368 4.889165 5.367315 12.578115 5.451626 32 H 2.100731 2.150797 6.350324 9.650681 1.081825 33 H 3.232730 2.148603 6.165634 12.289094 3.146427 34 H 3.241759 5.025679 1.920199 8.168917 4.381443 35 H 5.086011 6.137247 3.322344 10.949204 6.145971 36 H 6.887757 8.923052 3.350449 7.716743 8.187718 37 H 6.896452 9.106698 4.073177 5.635865 8.097459 38 H 8.087386 10.319525 5.836199 3.491699 9.123129 39 H 6.634128 8.687602 4.891995 3.494971 7.491816 40 H 5.129398 7.219113 2.524414 5.648661 6.219008 41 H 4.202753 4.560324 4.929565 10.713063 4.599590 42 H 7.145097 6.270100 8.284602 14.927878 7.155432 43 H 6.730298 6.118321 7.453594 14.711011 6.999418 44 H 3.259958 3.959143 4.090246 10.984726 4.117629 45 H 2.517241 4.185974 2.765745 9.229136 3.746819 46 H 5.642988 6.971459 2.991175 9.638868 6.673582 47 H 6.639223 7.929343 3.469876 10.543116 7.748052 48 H 6.090163 6.953731 4.180073 11.327871 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387402 1.554248 0.000000 14 C 4.798822 2.544809 1.566264 0.000000 15 C 5.897258 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212306 4.789182 4.818857 3.915599 4.673363 18 C 6.673986 4.387658 4.272269 3.671221 4.347380 19 C 10.380648 8.974893 8.933164 8.921607 9.263519 20 C 7.389526 5.369208 5.285662 4.934194 5.478728 21 C 8.377023 6.411805 6.530857 6.146936 6.769666 22 C 9.257458 7.492595 7.598026 7.345311 7.885373 23 C 9.261815 7.685194 7.633259 7.544547 7.934295 24 C 8.377627 6.841161 6.601973 6.599745 6.872355 25 C 7.400284 5.642016 5.346232 5.237603 5.562116 26 C 3.316569 2.517995 1.524988 2.537874 2.998597 27 C 3.738425 3.586334 2.534190 3.623005 3.665292 28 C 4.405993 4.728157 3.809514 4.770665 4.657435 29 C 4.714838 5.088307 4.354032 5.125970 5.096027 30 C 4.381428 4.399277 3.851600 4.424444 4.636971 31 C 3.686115 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221128 6.633466 7.639456 33 H 1.081077 2.860788 3.591900 4.875293 5.920106 34 H 4.387220 2.659585 1.923776 2.478442 3.075065 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130617 5.747292 5.878158 4.951790 5.672473 37 H 8.617659 6.563642 6.822147 6.313200 7.047747 38 H 10.093541 8.353474 8.559678 8.276408 8.864260 39 H 8.628689 7.298817 6.943595 7.075686 7.214167 40 H 6.852831 5.155140 4.629945 4.613454 4.790141 41 H 4.023693 3.825698 2.725091 3.862945 3.818329 42 H 5.547757 6.136479 5.437900 6.176761 6.059785 43 H 5.028744 5.080241 4.700942 5.099463 5.349543 44 H 2.723947 1.091256 2.189299 2.815841 4.227070 45 H 3.301490 1.091359 2.177626 2.730558 4.176700 46 H 6.078977 4.224997 2.786266 2.169696 1.092385 47 H 6.849025 4.712088 3.515158 2.172001 1.093063 48 H 5.880959 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297915 6.766871 27 C 4.873190 7.238631 6.555016 10.530686 7.372202 28 C 6.128029 8.531623 7.907974 11.865739 8.752137 29 C 6.579246 8.992234 8.555867 12.917001 9.551130 30 C 5.874658 8.222253 7.968543 12.737739 9.099771 31 C 4.533178 6.860410 6.616167 11.497045 7.771501 32 H 6.762820 7.931664 7.047678 8.894247 7.142139 33 H 5.733411 7.629106 7.224373 11.296850 8.087425 34 H 2.433857 4.184537 3.169449 7.105948 3.781330 35 H 2.119229 4.263438 4.332768 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275431 9.765559 6.905903 42 H 7.643512 10.058955 9.632283 13.934538 10.621397 43 H 6.520281 8.783564 8.671074 13.632540 9.877078 44 H 3.385062 5.144564 5.013269 9.890839 6.134803 45 H 2.553282 3.924043 3.538627 8.137544 4.485991 46 H 2.767200 4.798654 4.189573 8.574602 5.085540 47 H 2.690895 4.482731 4.394986 9.433023 5.580775 48 H 3.436289 5.707285 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081595 9.037361 7.929041 6.717926 27 C 8.704109 9.612663 9.368724 8.147027 7.061728 28 C 10.087418 10.996183 10.727833 9.484156 8.423184 29 C 10.850225 11.858670 11.716588 10.527374 9.385019 30 C 10.333480 11.441867 11.462632 10.367937 9.136654 31 C 8.979486 10.111661 10.193813 9.151517 7.888633 32 H 7.913699 8.364044 8.099011 7.338896 6.830146 33 H 9.102857 10.067565 10.128236 9.226212 8.169209 34 H 5.111062 6.005539 5.852684 4.735873 3.543511 35 H 6.804320 8.074473 8.403944 7.546634 6.171403 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674143 7.400720 6.416714 42 H 11.927475 12.924903 12.753909 11.544071 10.423584 43 H 11.064538 12.225129 12.328827 11.279850 10.015884 44 H 7.099225 8.258179 8.572060 7.795143 6.558504 45 H 5.426090 6.528196 6.829020 6.110369 4.919293 46 H 6.442525 7.429536 7.308337 6.150649 4.920402 47 H 6.778750 7.934590 8.089217 7.123593 5.811786 48 H 7.832751 8.935563 8.935738 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641967 5.633948 6.461280 7.226134 7.233150 33 H 3.159584 3.675738 4.089463 4.089979 3.621219 34 H 3.196343 3.611276 4.996483 5.879399 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342169 9.147959 10.518375 11.167556 10.526373 38 H 10.059764 10.636394 12.022188 12.855323 12.392424 39 H 8.152423 8.185672 9.468504 10.604088 10.586480 40 H 5.899049 6.126390 7.465032 8.475723 8.319294 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990153 4.929830 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654138 4.734221 5.439200 5.222371 47 H 4.008190 4.727356 5.639131 5.959724 5.405590 48 H 2.666692 3.192154 3.927898 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490857 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012589 4.964665 0.000000 35 H 2.833296 7.123864 4.786843 3.481434 0.000000 36 H 7.858160 8.734138 8.552662 5.226871 5.206688 37 H 9.148965 8.367969 9.279010 5.639141 6.817554 38 H 11.046141 9.117397 10.907614 7.028882 8.943160 39 H 9.447341 7.395300 9.501470 5.023922 8.084841 40 H 7.130754 6.469639 7.582280 2.759468 5.630030 41 H 3.369485 5.291250 4.230552 3.170955 4.522797 42 H 3.390732 8.010125 4.857162 6.933383 6.064862 43 H 2.136295 8.022629 4.128649 6.557717 4.576865 44 H 2.807659 5.154801 2.684974 3.642344 2.563056 45 H 4.106988 4.595872 3.790686 2.555957 3.020456 46 H 4.248092 7.417252 6.255349 2.653778 3.062839 47 H 4.428316 8.595656 6.840219 3.884644 2.513980 48 H 3.064998 7.890090 5.743623 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809931 10.094661 7.337695 5.436656 42 H 11.095403 12.250685 13.926887 11.579341 9.494010 43 H 9.730044 11.174297 13.144500 11.550566 9.240100 44 H 6.035824 7.110381 9.065751 8.310233 6.116003 45 H 4.829708 5.526704 7.346532 6.682431 4.607644 46 H 5.809679 6.878676 8.454966 6.376964 4.040917 47 H 5.372874 6.965434 8.864084 7.541852 5.154614 48 H 6.703387 8.112803 9.925002 8.087714 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987246 4.531879 0.000000 45 H 4.567289 7.200092 6.086207 1.772392 0.000000 46 H 3.494980 6.393854 6.057146 4.767435 4.407279 47 H 4.896819 6.873351 5.984930 4.911369 4.822661 48 H 3.556676 5.131637 4.543201 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496981589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000018 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 308. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2419 2239. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 0.000000088 -0.000000147 2 9 0.000000233 0.000000689 0.000000388 3 9 0.000000111 0.000000788 0.000000181 4 8 -0.000000032 0.000000154 0.000000077 5 7 0.000000347 -0.000000010 0.000000419 6 7 0.000000097 -0.000000207 0.000000524 7 7 0.000000366 -0.000000096 0.000000700 8 7 -0.000000001 -0.000000210 -0.000000090 9 7 -0.000000393 -0.000001485 -0.000000713 10 6 0.000000321 -0.000000266 0.000000595 11 6 0.000000273 0.000000163 0.000000656 12 6 0.000000151 0.000000167 0.000000314 13 6 0.000000053 0.000000147 0.000000125 14 6 -0.000000019 0.000000389 -0.000000065 15 6 -0.000000115 0.000000519 -0.000000281 16 6 -0.000000225 0.000000167 -0.000000140 17 6 -0.000000051 -0.000000288 -0.000000260 18 6 -0.000000124 -0.000000270 -0.000000287 19 6 -0.000000311 -0.000001322 -0.000000597 20 6 -0.000000217 -0.000000544 -0.000000426 21 6 -0.000000219 -0.000000791 -0.000000422 22 6 -0.000000441 -0.000000958 -0.000000415 23 6 -0.000000313 -0.000001022 -0.000000627 24 6 -0.000000254 -0.000000807 -0.000000646 25 6 -0.000000340 -0.000000519 -0.000000450 26 6 0.000000112 0.000000508 0.000000208 27 6 0.000000085 0.000000550 0.000000148 28 6 0.000000167 0.000000786 0.000000188 29 6 0.000000204 0.000000950 0.000000369 30 6 0.000000231 0.000000945 0.000000409 31 6 0.000000198 0.000000709 0.000000352 32 1 0.000000307 -0.000000458 0.000000634 33 1 0.000000398 0.000000285 0.000000770 34 1 -0.000000021 -0.000000015 -0.000000194 35 1 0.000000057 0.000000440 0.000000077 36 1 -0.000000183 -0.000000332 -0.000000304 37 1 -0.000000190 -0.000000812 -0.000000318 38 1 -0.000000298 -0.000001212 -0.000000480 39 1 -0.000000317 -0.000000802 -0.000000617 40 1 -0.000000216 -0.000000386 -0.000000427 41 1 0.000000039 0.000000384 0.000000041 42 1 0.000000246 0.000001146 0.000000406 43 1 0.000000309 0.000001081 0.000000509 44 1 0.000000245 0.000000212 0.000000503 45 1 0.000000165 -0.000000085 0.000000261 46 1 -0.000000160 0.000000383 -0.000000362 47 1 -0.000000164 0.000000555 -0.000000377 48 1 -0.000000079 0.000000693 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000037 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -1.32D-11 DEPred=-7.52D-12 R= 1.75D+00 Trust test= 1.75D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.83955673D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.008596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977463 6.695198 2 9 0 -2.003126 10.812777 2.790487 3 9 0 2.382330 9.359608 -0.049474 4 8 0 1.084526 8.430854 4.470817 5 7 0 1.112618 11.208234 5.094550 6 7 0 2.114125 10.936101 5.958484 7 7 0 2.699045 12.629212 4.575601 8 7 0 -0.487529 7.380563 6.491539 9 7 0 3.764026 4.202907 11.977356 10 6 0 3.038416 11.812926 5.606695 11 6 0 1.479366 12.215157 4.279695 12 6 0 -0.110885 10.438689 5.110347 13 6 0 -0.054232 9.196521 4.177881 14 6 0 -1.351269 8.341298 4.376554 15 6 0 -1.364435 7.115306 3.453924 16 6 0 -1.472845 7.893723 5.807509 17 6 0 -2.182970 7.278224 8.052157 18 6 0 -0.862870 7.032150 7.771472 19 6 0 2.980638 4.685582 11.266070 20 6 0 0.124824 6.437177 8.682567 21 6 0 -0.109525 6.367879 10.064134 22 6 0 0.820623 5.792437 10.914126 23 6 0 2.016765 5.277913 10.392552 24 6 0 2.266469 5.349283 9.015134 25 6 0 1.326694 5.924104 8.173678 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183166 9.291826 1.968383 28 6 0 1.294973 9.718856 0.653791 29 6 0 0.327562 10.500703 0.041344 30 6 0 -0.791199 10.863461 0.784797 31 6 0 -0.900687 10.436258 2.098350 32 1 0 3.989780 11.868471 6.118716 33 1 0 0.834751 12.611508 3.507616 34 1 0 0.911036 7.992844 5.326939 35 1 0 -2.211546 8.973731 4.140465 36 1 0 -2.733156 7.070296 8.958602 37 1 0 -1.019406 6.782768 10.485355 38 1 0 0.631871 5.746135 11.981243 39 1 0 3.191867 4.952053 8.611907 40 1 0 1.515565 5.973001 7.107185 41 1 0 1.958831 8.682239 2.414584 42 1 0 0.449146 10.815765 -0.988879 43 1 0 -1.580376 11.473014 0.358546 44 1 0 -0.939871 11.090009 4.828558 45 1 0 -0.258177 10.114527 6.141990 46 1 0 -0.481618 6.497547 3.633675 47 1 0 -2.257030 6.511275 3.636149 48 1 0 -1.367289 7.422577 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642179 4.246252 4.793737 0.000000 5 N 5.442852 3.895247 5.611646 2.846695 0.000000 6 N 5.923762 5.196457 6.217140 3.090225 1.350354 7 N 7.629528 5.347568 5.672913 4.499318 2.192085 8 N 2.556217 5.270191 7.411987 2.767270 4.377569 9 N 9.350107 12.702322 13.158468 9.022382 10.172393 10 C 7.206473 5.860756 6.200118 4.067717 2.082461 11 C 6.598682 4.038831 5.264143 3.809643 1.346250 12 C 4.088247 3.016996 5.831320 2.422687 1.445479 13 C 4.036574 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008112 5.879323 2.439262 3.847801 15 C 3.716192 3.810428 5.599012 2.960092 5.057618 16 C 1.738015 4.231370 7.163479 2.935199 4.263673 17 C 1.715054 6.341181 9.529457 4.983079 5.920584 18 C 2.543572 6.356377 8.781547 4.079588 5.339301 19 C 8.190033 11.585160 12.257488 7.987350 9.171812 20 C 3.983391 7.641378 9.480795 4.757585 6.050834 21 C 4.700280 8.732055 10.837198 6.080035 7.044107 22 C 6.074744 9.958457 11.634610 6.967576 7.955098 23 C 6.765589 10.226712 11.217387 6.773260 8.003438 24 C 6.297205 9.318017 9.912782 5.616395 7.143505 25 C 4.981809 7.997848 8.974257 4.478127 6.119550 26 C 5.266009 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648241 3.667494 28 C 7.594473 4.079165 1.343870 4.033971 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162538 30 C 6.927194 2.343956 3.609552 4.798194 4.724124 31 C 5.606863 1.355061 4.068234 3.686640 3.691417 32 H 7.989827 6.935886 6.850172 4.793046 3.124562 33 H 6.787565 3.435586 5.061891 4.297443 2.136527 34 H 4.110214 4.783090 5.739213 0.977187 3.230073 35 H 2.843674 2.290844 6.229622 3.356775 4.117444 36 H 2.449403 7.251534 10.609174 6.046984 6.844224 37 H 4.424572 8.741834 11.366377 6.581594 7.293219 38 H 6.771748 10.820539 12.683037 7.988686 8.802964 39 H 7.122532 9.758328 9.751995 5.804444 7.472274 40 H 4.925501 7.378245 7.964807 3.630051 5.623231 41 H 6.562143 4.514155 2.590321 2.248488 3.778749 42 H 8.874429 4.505248 2.596166 5.991644 6.132075 43 H 7.368069 2.555185 4.509547 5.767774 5.454545 44 H 4.155995 2.315405 6.150326 3.361141 2.073027 45 H 3.492628 3.842521 6.773212 2.725880 2.042647 46 H 4.210567 4.652652 5.473498 2.625126 5.183273 47 H 3.465301 4.391188 6.574229 3.943025 5.961785 48 H 4.611163 3.470750 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432214 0.000000 9 N 9.180680 11.266001 7.633309 0.000000 10 C 1.321701 1.358178 5.732458 9.951092 0.000000 11 C 2.203915 1.321597 5.668706 11.343272 2.086470 12 C 2.432576 3.602784 3.376639 10.052648 3.471741 13 C 3.301282 4.418381 2.972955 10.017339 4.295528 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742097 6.940691 3.172764 10.364945 6.788752 16 C 4.705869 6.430172 1.304637 8.894602 5.979293 17 C 6.019016 8.034524 2.306626 7.760897 7.335303 18 C 5.233570 7.363961 1.378587 6.863107 6.539274 19 C 8.245623 10.389558 6.487469 1.163013 9.101148 20 C 5.623012 7.863528 2.462836 5.393643 6.844610 21 C 6.532200 8.787284 3.732540 4.832383 7.708881 22 C 7.258706 9.510355 4.877774 3.510084 8.326687 23 C 7.189264 9.399150 5.090238 2.592328 8.164227 24 C 6.370153 8.537795 4.251957 3.511639 7.347928 25 C 5.535996 7.732269 2.870935 4.834364 6.648130 26 C 4.037253 4.386128 4.430074 11.353618 4.670800 27 C 4.414887 4.498179 5.186818 11.521175 4.799501 28 C 5.503859 5.081553 6.536377 12.835304 5.652962 29 C 6.196284 5.542019 7.211426 13.926231 6.328016 30 C 5.934073 5.447006 6.692510 13.798059 6.230420 31 C 4.923370 4.889161 5.367316 12.578115 5.451627 32 H 2.100731 2.150797 6.350323 9.650673 1.081825 33 H 3.232730 2.148603 6.165631 12.289089 3.146427 34 H 3.241764 5.025674 1.920199 8.168918 4.381443 35 H 5.086012 6.137246 3.322344 10.949205 6.145971 36 H 6.887763 8.923063 3.350449 7.716746 8.187726 37 H 6.896502 9.106754 4.073183 5.635865 8.097514 38 H 8.087425 10.319568 5.836203 3.491699 9.123172 39 H 6.634079 8.687543 4.891991 3.494972 7.491758 40 H 5.129341 7.219050 2.524408 5.648661 6.218944 41 H 4.202766 4.560319 4.929563 10.713064 4.599596 42 H 7.145103 6.270094 8.284602 14.927879 7.155435 43 H 6.730299 6.118317 7.453595 14.711011 6.999418 44 H 3.259956 3.959147 4.090245 10.984722 4.117629 45 H 2.517236 4.185974 2.765745 9.229132 3.746816 46 H 5.642994 6.971453 2.991177 9.638873 6.673583 47 H 6.639226 7.929338 3.469877 10.543121 7.748052 48 H 6.090168 6.953725 4.180074 11.327875 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387397 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897252 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969482 2.522980 1.504239 2.481340 17 C 7.212315 4.789188 4.818859 3.915598 4.673359 18 C 6.673990 4.387662 4.272270 3.671221 4.347379 19 C 10.380644 8.974892 8.933165 8.921609 9.263522 20 C 7.389528 5.369211 5.285664 4.934194 5.478728 21 C 8.377051 6.411826 6.530869 6.146940 6.769662 22 C 9.257481 7.492611 7.598036 7.345314 7.885371 23 C 9.261813 7.685194 7.633260 7.544548 7.934298 24 C 8.377598 6.841143 6.601963 6.599743 6.872363 25 C 7.400255 5.641996 5.346220 5.237601 5.562124 26 C 3.316562 2.517995 1.524987 2.537873 2.998596 27 C 3.738417 3.586335 2.534190 3.623003 3.665289 28 C 4.405984 4.728159 3.809514 4.770663 4.657431 29 C 4.714830 5.088307 4.354032 5.125969 5.096025 30 C 4.381421 4.399277 3.851600 4.424444 4.636971 31 C 3.686109 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591892 4.875288 5.920096 34 H 4.387215 2.659586 1.923776 2.478442 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130628 5.747299 5.878159 4.951789 5.672469 37 H 8.617710 6.563679 6.822169 6.313207 7.047740 38 H 10.093579 8.353500 8.559694 8.276412 8.864256 39 H 8.628639 7.298786 6.943577 7.075682 7.214177 40 H 6.852775 5.155102 4.629921 4.613449 4.790155 41 H 4.023685 3.825700 2.725091 3.862943 3.818324 42 H 5.547750 6.136480 5.437899 6.176760 6.059783 43 H 5.028738 5.080241 4.700942 5.099464 5.349543 44 H 2.723953 1.091256 2.189300 2.815842 4.227072 45 H 3.301492 1.091359 2.177626 2.730558 4.176700 46 H 6.078970 4.224998 2.786266 2.169696 1.092385 47 H 6.849021 4.712089 3.515158 2.172001 1.093063 48 H 5.880952 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611647 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029183 2.503015 3.718048 1.403015 22 C 5.979376 4.406812 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801318 24 C 5.544863 4.944254 3.764506 2.453008 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758515 10.297916 6.766873 27 C 4.873189 7.238630 6.555016 10.530687 7.372203 28 C 6.128028 8.531623 7.907974 11.865740 8.752137 29 C 6.579245 8.992234 8.555867 12.917001 9.551130 30 C 5.874659 8.222255 7.968544 12.737740 9.099772 31 C 4.533178 6.860412 6.616169 11.497045 7.771502 32 H 6.762820 7.931671 7.047681 8.894240 7.142140 33 H 5.733411 7.629116 7.224377 11.296846 8.087427 34 H 2.433857 4.184539 3.169451 7.105949 3.781332 35 H 2.119229 4.263437 4.332768 9.804144 5.702932 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829293 2.742227 2.729809 4.583454 2.163039 38 H 6.867092 5.070339 4.648683 2.674500 3.408210 39 H 6.186890 5.883304 4.634008 2.675856 3.408422 40 H 3.782714 4.034320 2.687011 4.593497 2.152080 41 H 4.889794 7.134984 6.275431 9.765560 6.905903 42 H 7.643512 10.058955 9.632283 13.934539 10.621398 43 H 6.520283 8.783566 8.671076 13.632541 9.877080 44 H 3.385062 5.144569 5.013271 9.890836 6.134803 45 H 2.553285 3.924051 3.538631 8.137540 4.485992 46 H 2.767199 4.798650 4.189572 8.574607 5.085541 47 H 2.690894 4.482725 4.394984 9.433028 5.580775 48 H 3.436289 5.707282 5.403941 10.242495 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039569 9.081605 9.037361 7.929032 6.717915 27 C 8.704120 9.612673 9.368725 8.147017 7.061717 28 C 10.087429 10.996192 10.727834 9.484146 8.423174 29 C 10.850236 11.858679 11.716589 10.527365 9.385009 30 C 10.333491 11.441877 11.462633 10.367928 9.136645 31 C 8.979497 10.111671 10.193814 9.151508 7.888623 32 H 7.913731 8.364072 8.099007 7.338859 6.830110 33 H 9.102884 10.067588 10.128234 9.226185 8.169181 34 H 5.111074 6.005550 5.852685 4.735863 3.543499 35 H 6.804323 8.074476 8.403944 7.546632 6.171400 36 H 2.932410 4.252804 5.275472 5.287848 4.290949 37 H 1.085100 2.133144 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255300 9.049236 8.674143 7.400709 6.416703 42 H 11.927486 12.924912 12.753910 11.544062 10.423574 43 H 11.064550 12.225139 12.328827 11.279842 10.015875 44 H 7.099242 8.258192 8.572058 7.795125 6.558485 45 H 5.426112 6.528212 6.829017 6.110348 4.919270 46 H 6.442521 7.429534 7.308341 6.150658 4.920412 47 H 6.778741 7.934583 8.089220 7.123605 5.811800 48 H 7.832749 8.935562 8.935741 7.822566 6.540417 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641970 5.633954 6.461287 7.226139 7.233152 33 H 3.159570 3.675720 4.089444 4.089961 3.621205 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342189 9.147978 10.518393 11.167575 10.526393 38 H 10.059779 10.636410 12.022203 12.855338 12.392439 39 H 8.152406 8.185654 9.468486 10.604071 10.586464 40 H 5.899026 6.126367 7.465010 8.475703 8.319275 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990157 4.929834 4.987092 4.052830 45 H 3.462660 4.491469 5.717443 6.140855 5.435487 46 H 3.324067 3.654135 4.734218 5.439198 5.222371 47 H 4.008189 4.727352 5.639128 5.959722 5.405589 48 H 2.666691 3.192150 3.927894 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490859 0.000000 33 H 3.119213 4.162229 0.000000 34 H 4.435809 5.012590 4.964657 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858161 8.734145 8.552674 5.226874 5.206686 37 H 9.148985 8.368025 9.279060 5.639162 6.817561 38 H 11.046156 9.117443 10.907651 7.028897 8.943165 39 H 9.447324 7.395235 9.501423 5.023905 8.084836 40 H 7.130734 6.469573 7.582228 2.759438 5.630024 41 H 3.369485 5.291259 4.230536 3.170954 4.522795 42 H 3.390732 8.010131 4.857145 6.933382 6.064862 43 H 2.136296 8.022630 4.128638 6.557717 4.576866 44 H 2.807661 5.154800 2.684983 3.642344 2.563057 45 H 4.106988 4.595868 3.790690 2.555955 3.020458 46 H 4.248093 7.417254 6.255337 2.653778 3.062839 47 H 4.428317 8.595657 6.840210 3.884644 2.513980 48 H 3.064998 7.890092 5.743611 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313134 0.000000 38 H 4.713085 2.457439 0.000000 39 H 6.301829 4.959450 4.305412 0.000000 40 H 4.762713 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809950 10.094676 7.337675 5.436631 42 H 11.095403 12.250704 13.926902 11.579324 9.493991 43 H 9.730046 11.174317 13.144515 11.550551 9.240083 44 H 6.035828 7.110415 9.065774 8.310204 6.115969 45 H 4.829717 5.526745 7.346558 6.682398 4.607602 46 H 5.809674 6.878669 8.454961 6.376977 4.040935 47 H 5.372867 6.965417 8.864072 7.541871 5.154639 48 H 6.703383 8.112799 9.924999 8.087723 5.702610 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987250 4.531882 0.000000 45 H 4.567289 7.200093 6.086208 1.772392 0.000000 46 H 3.494975 6.393852 6.057146 4.767437 4.407280 47 H 4.896814 6.873348 5.984931 4.911370 4.822662 48 H 3.556671 5.131635 4.543202 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2497947431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000021 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3254 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1156. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000051 -0.000000091 2 9 0.000000220 0.000000677 0.000000397 3 9 0.000000112 0.000000817 0.000000149 4 8 0.000000044 0.000000068 -0.000000132 5 7 0.000000084 0.000000047 0.000000507 6 7 0.000000373 -0.000000317 0.000000413 7 7 0.000000324 -0.000000036 0.000000799 8 7 -0.000000189 -0.000000020 -0.000000310 9 7 -0.000000489 -0.000001439 -0.000000799 10 6 0.000000270 -0.000000244 0.000000601 11 6 0.000000453 0.000000070 0.000000668 12 6 0.000000182 0.000000012 0.000000348 13 6 0.000000094 0.000000412 0.000000123 14 6 0.000000017 0.000000284 -0.000000031 15 6 -0.000000108 0.000000492 -0.000000245 16 6 0.000000051 0.000000045 -0.000000128 17 6 -0.000000180 -0.000000182 -0.000000248 18 6 -0.000000196 -0.000000362 -0.000000213 19 6 -0.000000370 -0.000001269 -0.000000660 20 6 -0.000000196 -0.000000560 -0.000000343 21 6 -0.000000219 -0.000000778 -0.000000376 22 6 -0.000000150 -0.000001060 -0.000000544 23 6 -0.000000386 -0.000001006 -0.000000545 24 6 -0.000000367 -0.000000796 -0.000000504 25 6 -0.000000172 -0.000000623 -0.000000441 26 6 0.000000132 0.000000508 0.000000196 27 6 0.000000117 0.000000540 0.000000130 28 6 0.000000107 0.000000759 0.000000248 29 6 0.000000232 0.000000982 0.000000338 30 6 0.000000261 0.000000923 0.000000400 31 6 0.000000160 0.000000723 0.000000314 32 1 0.000000276 -0.000000428 0.000000619 33 1 0.000000361 0.000000314 0.000000706 34 1 -0.000000083 -0.000000049 0.000000044 35 1 0.000000040 0.000000491 0.000000045 36 1 -0.000000126 -0.000000373 -0.000000257 37 1 -0.000000199 -0.000000748 -0.000000317 38 1 -0.000000287 -0.000001181 -0.000000502 39 1 -0.000000351 -0.000000827 -0.000000610 40 1 -0.000000253 -0.000000409 -0.000000467 41 1 0.000000029 0.000000416 0.000000042 42 1 0.000000252 0.000001135 0.000000417 43 1 0.000000288 0.000001081 0.000000518 44 1 0.000000224 0.000000242 0.000000392 45 1 0.000000108 -0.000000057 0.000000312 46 1 -0.000000173 0.000000416 -0.000000372 47 1 -0.000000170 0.000000556 -0.000000377 48 1 -0.000000072 0.000000703 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001439 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000032 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -1.50D-11 DEPred=-1.01D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.85192197D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.032453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977464 6.695197 2 9 0 -2.003128 10.812770 2.790484 3 9 0 2.382338 9.359618 -0.049470 4 8 0 1.084527 8.430853 4.470818 5 7 0 1.112613 11.208235 5.094552 6 7 0 2.114123 10.936099 5.958482 7 7 0 2.699033 12.629224 4.575611 8 7 0 -0.487528 7.380560 6.491537 9 7 0 3.764023 4.202899 11.977353 10 6 0 3.038409 11.812931 5.606698 11 6 0 1.479355 12.215166 4.279704 12 6 0 -0.110889 10.438688 5.110346 13 6 0 -0.054231 9.196519 4.177880 14 6 0 -1.351267 8.341295 4.376552 15 6 0 -1.364430 7.115303 3.453922 16 6 0 -1.472844 7.893720 5.807507 17 6 0 -2.182968 7.278226 8.052157 18 6 0 -0.862869 7.032150 7.771471 19 6 0 2.980636 4.685577 11.266068 20 6 0 0.124825 6.437177 8.682566 21 6 0 -0.109512 6.367904 10.064137 22 6 0 0.820635 5.792460 10.914128 23 6 0 2.016764 5.277910 10.392550 24 6 0 2.266456 5.349254 9.015129 25 6 0 1.326682 5.924077 8.173673 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183171 9.291830 1.968385 28 6 0 1.294978 9.718861 0.653793 29 6 0 0.327565 10.500705 0.041344 30 6 0 -0.791198 10.863459 0.784796 31 6 0 -0.900687 10.436255 2.098349 32 1 0 3.989774 11.868476 6.118717 33 1 0 0.834737 12.611521 3.507630 34 1 0 0.911037 7.992844 5.326940 35 1 0 -2.211545 8.973726 4.140462 36 1 0 -2.733153 7.070299 8.958603 37 1 0 -1.019382 6.782815 10.485359 38 1 0 0.631893 5.746178 11.981247 39 1 0 3.191844 4.952004 8.611900 40 1 0 1.515544 5.972956 7.107177 41 1 0 1.958837 8.682246 2.414587 42 1 0 0.449150 10.815767 -0.988879 43 1 0 -1.580377 11.473009 0.358544 44 1 0 -0.939874 11.090006 4.828554 45 1 0 -0.258184 10.114525 6.141989 46 1 0 -0.481611 6.497545 3.633674 47 1 0 -2.257024 6.511269 3.636146 48 1 0 -1.367284 7.422574 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793737 0.000000 5 N 5.442847 3.895249 5.611645 2.846697 0.000000 6 N 5.923758 5.196458 6.217131 3.090222 1.350354 7 N 7.629522 5.347570 5.672918 4.499325 2.192085 8 N 2.556217 5.270190 7.411988 2.767269 4.377569 9 N 9.350106 12.702322 13.158468 9.022382 10.172396 10 C 7.206469 5.860758 6.200114 4.067719 2.082461 11 C 6.598676 4.038834 5.264151 3.809651 1.346250 12 C 4.088242 3.016997 5.831319 2.422687 1.445478 13 C 4.036573 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847801 15 C 3.716196 3.810426 5.599016 2.960091 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263672 17 C 1.715054 6.341178 9.529458 4.983078 5.920578 18 C 2.543572 6.356375 8.781548 4.079587 5.339298 19 C 8.190032 11.585159 12.257488 7.987350 9.171815 20 C 3.983391 7.641376 9.480795 4.757583 6.050832 21 C 4.700281 8.732046 10.837191 6.080025 7.044087 22 C 6.074745 9.958450 11.634604 6.967568 7.955082 23 C 6.765588 10.226711 11.217387 6.773259 8.003439 24 C 6.297203 9.318023 9.912790 5.616402 7.143524 25 C 4.981808 7.997854 8.974265 4.478136 6.119570 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162539 30 C 6.927193 2.343956 3.609552 4.798194 4.724126 31 C 5.606862 1.355062 4.068234 3.686641 3.691418 32 H 7.989824 6.935887 6.850165 4.793046 3.124563 33 H 6.787557 3.435590 5.061907 4.297453 2.136527 34 H 4.110213 4.783090 5.739214 0.977188 3.230073 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449404 7.251532 10.609176 6.046983 6.844218 37 H 4.424573 8.741818 11.366364 6.581578 7.293184 38 H 6.771749 10.820528 12.683027 7.988674 8.802938 39 H 7.122530 9.758340 9.752009 5.804459 7.472306 40 H 4.925498 7.378258 7.964823 3.630072 5.623269 41 H 6.562144 4.514155 2.590321 2.248488 3.778747 42 H 8.874429 4.505248 2.596165 5.991644 6.132075 43 H 7.368067 2.555185 4.509546 5.767774 5.454547 44 H 4.155992 2.315405 6.150322 3.361141 2.073026 45 H 3.492621 3.842520 6.773212 2.725883 2.042647 46 H 4.210571 4.652650 5.473501 2.625124 5.183273 47 H 3.465307 4.391186 6.574232 3.943024 5.961785 48 H 4.611167 3.470748 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432217 0.000000 9 N 9.180683 11.266007 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951098 0.000000 11 C 2.203915 1.321597 5.668708 11.343277 2.086470 12 C 2.432577 3.602784 3.376638 10.052650 3.471741 13 C 3.301279 4.418384 2.972955 10.017339 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742093 6.940695 3.172763 10.364941 6.788752 16 C 4.705868 6.430172 1.304637 8.894602 5.979293 17 C 6.019012 8.034518 2.306626 7.760896 7.335298 18 C 5.233567 7.363959 1.378587 6.863107 6.539272 19 C 8.245625 10.389564 6.487468 1.163013 9.101153 20 C 5.623010 7.863528 2.462835 5.393642 6.844609 21 C 6.532178 8.787261 3.732537 4.832382 7.708858 22 C 7.258688 9.510337 4.877772 3.510083 8.326668 23 C 7.189266 9.399153 5.090238 2.592328 8.164230 24 C 6.370175 8.537821 4.251958 3.511639 7.347954 25 C 5.536018 7.732295 2.870938 4.834363 6.648156 26 C 4.037249 4.386133 4.430074 11.353618 4.670799 27 C 4.414880 4.498185 5.186819 11.521175 4.799498 28 C 5.503852 5.081559 6.536378 12.835304 5.652959 29 C 6.196279 5.542024 7.211426 13.926231 6.328015 30 C 5.934070 5.447010 6.692510 13.798059 6.230419 31 C 4.923368 4.889164 5.367315 12.578115 5.451627 32 H 2.100731 2.150797 6.350324 9.650681 1.081825 33 H 3.232730 2.148603 6.165633 12.289094 3.146427 34 H 3.241760 5.025678 1.920199 8.168917 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887759 8.923055 3.350449 7.716744 8.187720 37 H 6.896465 9.106713 4.073178 5.635865 8.097473 38 H 8.087397 10.319536 5.836200 3.491699 9.123141 39 H 6.634116 8.687588 4.891994 3.494971 7.491803 40 H 5.129384 7.219098 2.524413 5.648661 6.218993 41 H 4.202756 4.560324 4.929565 10.713064 4.599592 42 H 7.145099 6.270099 8.284602 14.927879 7.155433 43 H 6.730298 6.118320 7.453594 14.711011 6.999418 44 H 3.259958 3.959144 4.090246 10.984726 4.117629 45 H 2.517240 4.185974 2.765745 9.229136 3.746818 46 H 5.642989 6.971458 2.991176 9.638869 6.673582 47 H 6.639223 7.929342 3.469876 10.543117 7.748052 48 H 6.090164 6.953730 4.180073 11.327872 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544809 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212308 4.789184 4.818858 3.915598 4.673362 18 C 6.673987 4.387659 4.272269 3.671221 4.347379 19 C 10.380648 8.974894 8.933165 8.921608 9.263519 20 C 7.389527 5.369209 5.285663 4.934194 5.478728 21 C 8.377030 6.411811 6.530860 6.146937 6.769665 22 C 9.257464 7.492599 7.598029 7.345312 7.885372 23 C 9.261816 7.685194 7.633259 7.544547 7.934296 24 C 8.377620 6.841157 6.601971 6.599744 6.872357 25 C 7.400277 5.642011 5.346229 5.237602 5.562118 26 C 3.316568 2.517995 1.524988 2.537873 2.998597 27 C 3.738424 3.586334 2.534190 3.623005 3.665292 28 C 4.405992 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399277 3.851600 4.424444 4.636971 31 C 3.686114 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221129 6.633466 7.639456 33 H 1.081077 2.860788 3.591898 4.875292 5.920104 34 H 4.387219 2.659585 1.923776 2.478442 3.075065 35 H 4.914170 2.738530 2.169111 1.093521 2.154688 36 H 8.130620 5.747294 5.878158 4.951790 5.672472 37 H 8.617672 6.563652 6.822153 6.313202 7.047745 38 H 10.093551 8.353481 8.559682 8.276409 8.864259 39 H 8.628677 7.298809 6.943591 7.075685 7.214169 40 H 6.852817 5.155131 4.629939 4.613452 4.790144 41 H 4.023691 3.825698 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059784 43 H 5.028743 5.080241 4.700942 5.099463 5.349542 44 H 2.723948 1.091256 2.189299 2.815841 4.227070 45 H 3.301491 1.091359 2.177626 2.730558 4.176700 46 H 6.078975 4.224997 2.786266 2.169696 1.092385 47 H 6.849025 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297915 6.766872 27 C 4.873190 7.238631 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865739 8.752137 29 C 6.579245 8.992234 8.555867 12.917001 9.551130 30 C 5.874658 8.222253 7.968544 12.737740 9.099772 31 C 4.533178 6.860410 6.616168 11.497045 7.771501 32 H 6.762820 7.931666 7.047679 8.894246 7.142140 33 H 5.733411 7.629109 7.224374 11.296850 8.087426 34 H 2.433857 4.184537 3.169449 7.105948 3.781330 35 H 2.119229 4.263438 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829290 2.742232 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034316 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765559 6.905903 42 H 7.643512 10.058955 9.632283 13.934539 10.621398 43 H 6.520281 8.783565 8.671075 13.632541 9.877078 44 H 3.385062 5.144566 5.013270 9.890839 6.134803 45 H 2.553283 3.924045 3.538628 8.137544 4.485992 46 H 2.767200 4.798653 4.189573 8.574603 5.085540 47 H 2.690895 4.482729 4.394985 9.433024 5.580775 48 H 3.436289 5.707284 5.403941 10.242492 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081597 9.037361 7.929039 6.717923 27 C 8.704112 9.612666 9.368725 8.147025 7.061725 28 C 10.087421 10.996185 10.727834 9.484154 8.423181 29 C 10.850228 11.858672 11.716589 10.527372 9.385016 30 C 10.333483 11.441870 11.462633 10.367935 9.136652 31 C 8.979489 10.111664 10.193813 9.151515 7.888631 32 H 7.913708 8.364052 8.099011 7.338888 6.830138 33 H 9.102864 10.067571 10.128236 9.226206 8.169202 34 H 5.111065 6.005542 5.852684 4.735870 3.543508 35 H 6.804321 8.074474 8.403944 7.546634 6.171403 36 H 2.932414 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255292 9.049230 8.674143 7.400717 6.416712 42 H 11.927478 12.924905 12.753909 11.544069 10.423581 43 H 11.064541 12.225132 12.328827 11.279848 10.015882 44 H 7.099230 8.258183 8.572060 7.795139 6.558499 45 H 5.426096 6.528201 6.829020 6.110364 4.919288 46 H 6.442524 7.429535 7.308338 6.150651 4.920405 47 H 6.778748 7.934588 8.089217 7.123595 5.811789 48 H 7.832751 8.935563 8.935738 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641968 5.633950 6.461282 7.226135 7.233151 33 H 3.159582 3.675735 4.089460 4.089976 3.621217 34 H 3.196343 3.611276 4.996483 5.879398 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302341 8.314803 9.602634 10.032606 9.217937 37 H 8.342174 9.147964 10.518380 11.167561 10.526378 38 H 10.059768 10.636399 12.022192 12.855327 12.392428 39 H 8.152419 8.185668 9.468500 10.604084 10.586476 40 H 5.899043 6.126384 7.465027 8.475718 8.319289 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654137 4.734220 5.439200 5.222370 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666692 3.192153 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012589 4.964663 0.000000 35 H 2.833296 7.123864 4.786842 3.481434 0.000000 36 H 7.858160 8.734140 8.552665 5.226872 5.206688 37 H 9.148970 8.367983 9.279023 5.639146 6.817556 38 H 11.046145 9.117409 10.907624 7.028886 8.943161 39 H 9.447337 7.395285 9.501459 5.023918 8.084840 40 H 7.130748 6.469623 7.582267 2.759460 5.630028 41 H 3.369485 5.291253 4.230549 3.170955 4.522797 42 H 3.390732 8.010127 4.857159 6.933383 6.064862 43 H 2.136295 8.022629 4.128648 6.557717 4.576865 44 H 2.807659 5.154801 2.684976 3.642344 2.563056 45 H 4.106988 4.595871 3.790687 2.555956 3.020456 46 H 4.248092 7.417252 6.255346 2.653778 3.062839 47 H 4.428316 8.595657 6.840217 3.884644 2.513980 48 H 3.064998 7.890091 5.743621 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313146 0.000000 38 H 4.713090 2.457440 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809936 10.094665 7.337690 5.436650 42 H 11.095403 12.250690 13.926891 11.579337 9.494005 43 H 9.730045 11.174302 13.144504 11.550562 9.240095 44 H 6.035826 7.110390 9.065758 8.310227 6.115995 45 H 4.829710 5.526715 7.346539 6.682423 4.607634 46 H 5.809678 6.878674 8.454965 6.376967 4.040922 47 H 5.372872 6.965430 8.864081 7.541856 5.154620 48 H 6.703386 8.112802 9.925001 8.087716 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987247 4.531880 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494979 6.393853 6.057145 4.767435 4.407279 47 H 4.896818 6.873350 5.984930 4.911369 4.822661 48 H 3.556675 5.131636 4.543201 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496768074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000015 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 0.000000107 -0.000000165 2 9 0.000000228 0.000000691 0.000000377 3 9 0.000000129 0.000000786 0.000000164 4 8 -0.000000054 0.000000137 0.000000108 5 7 0.000000452 -0.000000077 0.000000545 6 7 0.000000017 -0.000000130 0.000000356 7 7 0.000000498 0.000000025 0.000000672 8 7 -0.000000144 -0.000000153 -0.000000160 9 7 -0.000000365 -0.000001500 -0.000000688 10 6 0.000000277 -0.000000382 0.000000700 11 6 0.000000120 0.000000052 0.000000686 12 6 0.000000193 0.000000206 0.000000351 13 6 0.000000038 0.000000170 0.000000094 14 6 -0.000000052 0.000000398 -0.000000044 15 6 -0.000000107 0.000000520 -0.000000277 16 6 -0.000000003 0.000000083 -0.000000063 17 6 -0.000000105 -0.000000296 -0.000000193 18 6 -0.000000042 -0.000000237 -0.000000435 19 6 -0.000000527 -0.000001193 -0.000000792 20 6 -0.000000218 -0.000000564 -0.000000369 21 6 -0.000000227 -0.000000790 -0.000000387 22 6 -0.000000311 -0.000001019 -0.000000461 23 6 -0.000000219 -0.000001081 -0.000000534 24 6 -0.000000269 -0.000000820 -0.000000510 25 6 -0.000000302 -0.000000536 -0.000000479 26 6 0.000000109 0.000000518 0.000000189 27 6 0.000000039 0.000000560 0.000000186 28 6 0.000000177 0.000000772 0.000000212 29 6 0.000000189 0.000000968 0.000000354 30 6 0.000000208 0.000000943 0.000000441 31 6 0.000000261 0.000000674 0.000000353 32 1 0.000000326 -0.000000440 0.000000623 33 1 0.000000389 0.000000314 0.000000731 34 1 -0.000000002 -0.000000006 -0.000000216 35 1 0.000000060 0.000000429 0.000000076 36 1 -0.000000188 -0.000000339 -0.000000281 37 1 -0.000000186 -0.000000797 -0.000000326 38 1 -0.000000306 -0.000001193 -0.000000500 39 1 -0.000000345 -0.000000798 -0.000000625 40 1 -0.000000233 -0.000000387 -0.000000421 41 1 0.000000043 0.000000388 0.000000033 42 1 0.000000251 0.000001147 0.000000395 43 1 0.000000307 0.000001082 0.000000505 44 1 0.000000246 0.000000205 0.000000496 45 1 0.000000162 -0.000000066 0.000000225 46 1 -0.000000172 0.000000389 -0.000000368 47 1 -0.000000161 0.000000555 -0.000000380 48 1 -0.000000080 0.000000686 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000033 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -2.27D-12 DEPred=-6.03D-12 R= 3.77D-01 Trust test= 3.77D-01 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.61141610D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 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D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 -0.00000 0.00000 -0.00000 -0.00000 0.91814 D31 3.03379 -0.00000 0.00000 -0.00000 -0.00000 3.03379 D32 -1.13545 0.00000 0.00000 -0.00000 -0.00000 -1.13545 D33 3.04830 -0.00000 0.00000 0.00000 0.00000 3.04830 D34 -1.11923 -0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 0.00000 0.00000 0.00000 0.00000 0.99471 D36 -1.14767 -0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08192 0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 -0.00000 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D66 1.34241 0.00000 0.00000 0.00000 0.00000 1.34242 D67 0.30103 0.00000 0.00000 0.00000 0.00000 0.30103 D68 -2.86858 0.00000 0.00000 0.00000 0.00000 -2.86857 D69 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 0.00000 0.00000 3.10316 D72 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02291 D73 2.86903 0.00000 0.00000 0.00002 0.00002 2.86905 D74 -0.27415 0.00000 0.00000 0.00002 0.00002 -0.27413 D75 -0.28888 0.00000 0.00000 0.00002 0.00002 -0.28886 D76 2.85113 0.00000 0.00000 0.00002 0.00002 2.85114 D77 3.12941 0.00000 0.00000 0.00000 0.00000 3.12941 D78 -0.03135 0.00000 0.00000 0.00000 0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 0.00000 0.00000 -0.01061 D80 3.11182 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D82 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D83 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D84 3.14088 0.00000 0.00000 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0.01256 D103 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.560074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977461 6.695197 2 9 0 -2.003127 10.812776 2.790487 3 9 0 2.382331 9.359610 -0.049473 4 8 0 1.084525 8.430853 4.470817 5 7 0 1.112618 11.208232 5.094551 6 7 0 2.114124 10.936098 5.958485 7 7 0 2.699045 12.629211 4.575605 8 7 0 -0.487529 7.380562 6.491538 9 7 0 3.764027 4.202910 11.977356 10 6 0 3.038415 11.812924 5.606698 11 6 0 1.479366 12.215157 4.279698 12 6 0 -0.110886 10.438689 5.110347 13 6 0 -0.054233 9.196520 4.177880 14 6 0 -1.351269 8.341297 4.376554 15 6 0 -1.364436 7.115306 3.453923 16 6 0 -1.472845 7.893722 5.807508 17 6 0 -2.182970 7.278222 8.052156 18 6 0 -0.862870 7.032150 7.771471 19 6 0 2.980639 4.685585 11.266070 20 6 0 0.124825 6.437177 8.682566 21 6 0 -0.109523 6.367883 10.064134 22 6 0 0.820625 5.792442 10.914126 23 6 0 2.016766 5.277915 10.392552 24 6 0 2.266468 5.349280 9.015133 25 6 0 1.326692 5.924101 8.173677 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183166 9.291827 1.968383 28 6 0 1.294973 9.718857 0.653792 29 6 0 0.327562 10.500705 0.041344 30 6 0 -0.791199 10.863462 0.784797 31 6 0 -0.900687 10.436258 2.098350 32 1 0 3.989779 11.868467 6.118719 33 1 0 0.834752 12.611509 3.507620 34 1 0 0.911036 7.992843 5.326938 35 1 0 -2.211547 8.973731 4.140465 36 1 0 -2.733156 7.070294 8.958601 37 1 0 -1.019402 6.782775 10.485354 38 1 0 0.631875 5.746143 11.981243 39 1 0 3.191865 4.952048 8.611906 40 1 0 1.515562 5.972995 7.107184 41 1 0 1.958831 8.682240 2.414584 42 1 0 0.449147 10.815766 -0.988879 43 1 0 -1.580376 11.473014 0.358545 44 1 0 -0.939871 11.090009 4.828557 45 1 0 -0.258179 10.114526 6.141989 46 1 0 -0.481618 6.497546 3.633673 47 1 0 -2.257030 6.511274 3.636148 48 1 0 -1.367290 7.422578 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642179 4.246252 4.793736 0.000000 5 N 5.442852 3.895248 5.611646 2.846695 0.000000 6 N 5.923761 5.196458 6.217139 3.090224 1.350354 7 N 7.629528 5.347570 5.672914 4.499318 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377567 9 N 9.350106 12.702321 13.158467 9.022381 10.172390 10 C 7.206473 5.860758 6.200118 4.067716 2.082461 11 C 6.598683 4.038833 5.264144 3.809644 1.346250 12 C 4.088247 3.016996 5.831319 2.422687 1.445478 13 C 4.036574 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716192 3.810428 5.599013 2.960092 5.057618 16 C 1.738015 4.231370 7.163479 2.935199 4.263673 17 C 1.715054 6.341181 9.529457 4.983079 5.920583 18 C 2.543572 6.356377 8.781547 4.079588 5.339299 19 C 8.190033 11.585159 12.257487 7.987349 9.171809 20 C 3.983391 7.641377 9.480795 4.757584 6.050831 21 C 4.700280 8.732053 10.837196 6.080033 7.044101 22 C 6.074744 9.958456 11.634608 6.967574 7.955092 23 C 6.765589 10.226711 11.217386 6.773259 8.003434 24 C 6.297204 9.318018 9.912782 5.616395 7.143504 25 C 4.981809 7.997849 8.974258 4.478128 6.119550 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648241 3.667494 28 C 7.594474 4.079165 1.343870 4.033971 4.687413 29 C 7.840896 3.617635 2.352110 4.947475 5.162539 30 C 6.927194 2.343956 3.609552 4.798194 4.724126 31 C 5.606864 1.355061 4.068234 3.686640 3.691418 32 H 7.989827 6.935888 6.850172 4.793045 3.124562 33 H 6.787565 3.435589 5.061893 4.297444 2.136527 34 H 4.110214 4.783090 5.739213 0.977188 3.230072 35 H 2.843674 2.290844 6.229623 3.356775 4.117444 36 H 2.449403 7.251534 10.609174 6.046984 6.844223 37 H 4.424572 8.741831 11.366374 6.581591 7.293212 38 H 6.771748 10.820536 12.683035 7.988684 8.802957 39 H 7.122531 9.758330 9.751997 5.804446 7.472275 40 H 4.925501 7.378247 7.964809 3.630054 5.623234 41 H 6.562143 4.514155 2.590321 2.248488 3.778748 42 H 8.874429 4.505248 2.596166 5.991644 6.132075 43 H 7.368070 2.555185 4.509547 5.767774 5.454546 44 H 4.155997 2.315405 6.150324 3.361141 2.073026 45 H 3.492628 3.842520 6.773212 2.725881 2.042646 46 H 4.210567 4.652651 5.473498 2.625126 5.183272 47 H 3.465301 4.391188 6.574229 3.943025 5.961785 48 H 4.611163 3.470749 4.882387 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432213 0.000000 9 N 9.180675 11.265995 7.633309 0.000000 10 C 1.321701 1.358179 5.732456 9.951085 0.000000 11 C 2.203915 1.321597 5.668705 11.343268 2.086470 12 C 2.432576 3.602784 3.376638 10.052646 3.471741 13 C 3.301281 4.418381 2.972955 10.017338 4.295528 14 C 4.609170 5.901768 2.478350 10.053094 5.730163 15 C 5.742096 6.940691 3.172764 10.364945 6.788752 16 C 4.705868 6.430172 1.304637 8.894602 5.979292 17 C 6.019014 8.034523 2.306626 7.760896 7.335301 18 C 5.233567 7.363959 1.378587 6.863107 6.539271 19 C 8.245618 10.389553 6.487468 1.163013 9.101142 20 C 5.623008 7.863525 2.462836 5.393642 6.844606 21 C 6.532193 8.787277 3.732539 4.832382 7.708873 22 C 7.258699 9.510348 4.877774 3.510083 8.326679 23 C 7.189260 9.399145 5.090238 2.592327 8.164221 24 C 6.370152 8.537794 4.251957 3.511639 7.347926 25 C 5.535995 7.732269 2.870936 4.834363 6.648129 26 C 4.037253 4.386129 4.430074 11.353617 4.670800 27 C 4.414887 4.498180 5.186818 11.521174 4.799501 28 C 5.503859 5.081555 6.536377 12.835303 5.652962 29 C 6.196284 5.542021 7.211426 13.926230 6.328017 30 C 5.934073 5.447008 6.692510 13.798058 6.230421 31 C 4.923371 4.889163 5.367316 12.578114 5.451628 32 H 2.100731 2.150797 6.350320 9.650666 1.081825 33 H 3.232730 2.148603 6.165630 12.289086 3.146427 34 H 3.241762 5.025672 1.920199 8.168917 4.381441 35 H 5.086012 6.137247 3.322344 10.949204 6.145971 36 H 6.887761 8.923061 3.350449 7.716745 8.187724 37 H 6.896493 9.106745 4.073182 5.635864 8.097504 38 H 8.087416 10.319558 5.836202 3.491699 9.123162 39 H 6.634080 8.687544 4.891992 3.494972 7.491758 40 H 5.129344 7.219053 2.524409 5.648661 6.218947 41 H 4.202764 4.560319 4.929563 10.713063 4.599595 42 H 7.145104 6.270097 8.284602 14.927878 7.155436 43 H 6.730300 6.118319 7.453595 14.711010 6.999420 44 H 3.259956 3.959146 4.090246 10.984721 4.117629 45 H 2.517236 4.185974 2.765744 9.229130 3.746816 46 H 5.642993 6.971453 2.991177 9.638874 6.673582 47 H 6.639225 7.929339 3.469878 10.543122 7.748051 48 H 6.090167 6.953726 4.180074 11.327876 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387398 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897253 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969482 2.522980 1.504239 2.481340 17 C 7.212314 4.789188 4.818859 3.915598 4.673360 18 C 6.673988 4.387661 4.272270 3.671221 4.347379 19 C 10.380639 8.974890 8.933164 8.921608 9.263523 20 C 7.389526 5.369209 5.285663 4.934194 5.478729 21 C 8.377045 6.411823 6.530867 6.146940 6.769663 22 C 9.257475 7.492608 7.598035 7.345314 7.885372 23 C 9.261809 7.685192 7.633259 7.544548 7.934299 24 C 8.377598 6.841144 6.601964 6.599743 6.872363 25 C 7.400255 5.641997 5.346221 5.237601 5.562124 26 C 3.316563 2.517995 1.524987 2.537873 2.998596 27 C 3.738418 3.586335 2.534189 3.623004 3.665289 28 C 4.405985 4.728158 3.809514 4.770663 4.657432 29 C 4.714832 5.088307 4.354032 5.125969 5.096025 30 C 4.381424 4.399277 3.851600 4.424444 4.636971 31 C 3.686111 3.113827 2.564738 3.127635 3.616817 32 H 3.131193 4.458311 5.221129 6.633466 7.639457 33 H 1.081077 2.860789 3.591893 4.875289 5.920098 34 H 4.387214 2.659586 1.923776 2.478442 3.075066 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130627 5.747299 5.878159 4.951789 5.672469 37 H 8.617703 6.563674 6.822166 6.313206 7.047741 38 H 10.093572 8.353496 8.559691 8.276412 8.864257 39 H 8.628641 7.298788 6.943579 7.075683 7.214178 40 H 6.852778 5.155105 4.629923 4.613450 4.790155 41 H 4.023685 3.825699 2.725091 3.862943 3.818325 42 H 5.547752 6.136480 5.437899 6.176760 6.059783 43 H 5.028741 5.080241 4.700942 5.099464 5.349543 44 H 2.723952 1.091256 2.189300 2.815843 4.227072 45 H 3.301492 1.091358 2.177626 2.730558 4.176700 46 H 6.078970 4.224998 2.786266 2.169696 1.092385 47 H 6.849021 4.712089 3.515158 2.172001 1.093063 48 H 5.880953 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406812 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297915 6.766872 27 C 4.873189 7.238630 6.555016 10.530686 7.372202 28 C 6.128028 8.531623 7.907974 11.865739 8.752137 29 C 6.579245 8.992234 8.555867 12.917000 9.551130 30 C 5.874659 8.222255 7.968544 12.737739 9.099772 31 C 4.533179 6.860412 6.616169 11.497044 7.771502 32 H 6.762819 7.931668 7.047678 8.894233 7.142135 33 H 5.733411 7.629116 7.224376 11.296843 8.087425 34 H 2.433857 4.184539 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829292 2.742227 2.729808 4.583454 2.163039 38 H 6.867092 5.070339 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782714 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275430 9.765559 6.905902 42 H 7.643512 10.058955 9.632283 13.934538 10.621398 43 H 6.520283 8.783567 8.671076 13.632540 9.877079 44 H 3.385064 5.144570 5.013271 9.890835 6.134803 45 H 2.553284 3.924051 3.538630 8.137539 4.485991 46 H 2.767200 4.798650 4.189573 8.574608 5.085542 47 H 2.690894 4.482725 4.394985 9.433029 5.580776 48 H 3.436289 5.707282 5.403941 10.242496 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039567 9.081603 9.037361 7.929032 6.717916 27 C 8.704118 9.612671 9.368724 8.147018 7.061717 28 C 10.087427 10.996190 10.727833 9.484147 8.423174 29 C 10.850234 11.858677 11.716588 10.527365 9.385010 30 C 10.333489 11.441875 11.462632 10.367929 9.136646 31 C 8.979495 10.111669 10.193813 9.151509 7.888624 32 H 7.913722 8.364063 8.099000 7.338856 6.830108 33 H 9.102879 10.067582 10.128231 9.226185 8.169182 34 H 5.111072 6.005548 5.852685 4.735864 3.543500 35 H 6.804322 8.074475 8.403944 7.546632 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255298 9.049235 8.674143 7.400710 6.416703 42 H 11.927484 12.924910 12.753909 11.544063 10.423575 43 H 11.064548 12.225137 12.328827 11.279842 10.015876 44 H 7.099240 8.258190 8.572057 7.795126 6.558486 45 H 5.426108 6.528209 6.829016 6.110349 4.919272 46 H 6.442522 7.429535 7.308342 6.150659 4.920413 47 H 6.778743 7.934585 8.089221 7.123606 5.811800 48 H 7.832750 8.935563 8.935741 7.822567 6.540417 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641971 5.633954 6.461288 7.226140 7.233154 33 H 3.159572 3.675722 4.089447 4.089964 3.621208 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342186 9.147975 10.518391 11.167572 10.526390 38 H 10.059777 10.636407 12.022201 12.855335 12.392437 39 H 8.152407 8.185655 9.468488 10.604073 10.586465 40 H 5.899028 6.126369 7.465013 8.475706 8.319277 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929833 4.987091 4.052829 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324067 3.654135 4.734218 5.439198 5.222370 47 H 4.008189 4.727353 5.639128 5.959722 5.405589 48 H 2.666691 3.192151 3.927895 4.235058 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490860 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012588 4.964657 0.000000 35 H 2.833297 7.123864 4.786843 3.481434 0.000000 36 H 7.858162 8.734143 8.552674 5.226873 5.206687 37 H 9.148982 8.368015 9.279052 5.639159 6.817560 38 H 11.046154 9.117431 10.907644 7.028895 8.943164 39 H 9.447326 7.395235 9.501425 5.023906 8.084837 40 H 7.130736 6.469575 7.582231 2.759441 5.630025 41 H 3.369485 5.291258 4.230537 3.170954 4.522796 42 H 3.390732 8.010132 4.857148 6.933382 6.064862 43 H 2.136296 8.022632 4.128642 6.557717 4.576867 44 H 2.807661 5.154800 2.684982 3.642344 2.563058 45 H 4.106988 4.595868 3.790690 2.555956 3.020457 46 H 4.248092 7.417253 6.255339 2.653779 3.062839 47 H 4.428316 8.595656 6.840212 3.884644 2.513980 48 H 3.064998 7.890092 5.743613 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313135 0.000000 38 H 4.713085 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809947 10.094674 7.337677 5.436633 42 H 11.095403 12.250702 13.926900 11.579325 9.493993 43 H 9.730046 11.174314 13.144512 11.550552 9.240085 44 H 6.035829 7.110411 9.065771 8.310207 6.115972 45 H 4.829716 5.526739 7.346554 6.682400 4.607606 46 H 5.809675 6.878670 8.454963 6.376978 4.040935 47 H 5.372868 6.965419 8.864075 7.541871 5.154638 48 H 6.703383 8.112800 9.925000 8.087724 5.702610 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987249 4.531881 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494975 6.393851 6.057145 4.767437 4.407280 47 H 4.896815 6.873348 5.984931 4.911370 4.822662 48 H 3.556672 5.131635 4.543202 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498645300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000011 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2309 237. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 0.000000043 -0.000000074 2 9 0.000000201 0.000000680 0.000000416 3 9 0.000000099 0.000000817 0.000000165 4 8 0.000000049 0.000000077 -0.000000104 5 7 0.000000079 0.000000010 0.000000479 6 7 0.000000368 -0.000000337 0.000000487 7 7 0.000000298 -0.000000121 0.000000850 8 7 -0.000000105 -0.000000055 -0.000000281 9 7 -0.000000497 -0.000001434 -0.000000806 10 6 0.000000296 -0.000000151 0.000000507 11 6 0.000000521 0.000000173 0.000000645 12 6 0.000000157 0.000000016 0.000000341 13 6 0.000000086 0.000000312 0.000000128 14 6 0.000000023 0.000000296 -0.000000043 15 6 -0.000000113 0.000000510 -0.000000249 16 6 -0.000000046 0.000000105 -0.000000178 17 6 -0.000000183 -0.000000186 -0.000000250 18 6 -0.000000250 -0.000000358 -0.000000160 19 6 -0.000000210 -0.000001367 -0.000000514 20 6 -0.000000200 -0.000000563 -0.000000336 21 6 -0.000000247 -0.000000757 -0.000000388 22 6 -0.000000300 -0.000000994 -0.000000502 23 6 -0.000000399 -0.000000999 -0.000000584 24 6 -0.000000330 -0.000000796 -0.000000624 25 6 -0.000000211 -0.000000599 -0.000000471 26 6 0.000000115 0.000000519 0.000000210 27 6 0.000000145 0.000000538 0.000000099 28 6 0.000000109 0.000000775 0.000000227 29 6 0.000000234 0.000000970 0.000000354 30 6 0.000000272 0.000000925 0.000000386 31 6 0.000000160 0.000000736 0.000000295 32 1 0.000000251 -0.000000444 0.000000613 33 1 0.000000358 0.000000303 0.000000721 34 1 -0.000000086 -0.000000041 0.000000015 35 1 0.000000037 0.000000491 0.000000048 36 1 -0.000000111 -0.000000363 -0.000000296 37 1 -0.000000178 -0.000000753 -0.000000319 38 1 -0.000000279 -0.000001180 -0.000000473 39 1 -0.000000329 -0.000000849 -0.000000617 40 1 -0.000000248 -0.000000417 -0.000000473 41 1 0.000000034 0.000000409 0.000000045 42 1 0.000000250 0.000001133 0.000000424 43 1 0.000000291 0.000001077 0.000000520 44 1 0.000000209 0.000000250 0.000000398 45 1 0.000000107 -0.000000072 0.000000329 46 1 -0.000000161 0.000000405 -0.000000368 47 1 -0.000000167 0.000000559 -0.000000375 48 1 -0.000000072 0.000000704 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000038 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 4.09D-11 DEPred=-4.56D-12 R=-8.98D+00 Trust test=-8.98D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.79544426D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 -0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00001 0.00001 -1.56632 D15 2.57043 0.00000 0.00000 0.00001 0.00001 2.57044 D16 0.53113 0.00000 0.00000 0.00001 0.00001 0.53114 D17 1.54005 0.00000 0.00000 0.00001 0.00001 1.54006 D18 -0.60637 0.00000 0.00000 0.00001 0.00001 -0.60636 D19 -2.64568 0.00000 0.00000 0.00001 0.00001 -2.64566 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 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1.34242 -0.00000 0.00000 -0.00000 -0.00000 1.34241 D67 0.30103 -0.00000 0.00000 -0.00001 -0.00001 0.30103 D68 -2.86857 -0.00000 0.00000 -0.00000 -0.00000 -2.86858 D69 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D70 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02291 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86905 -0.00000 0.00000 -0.00003 -0.00003 2.86902 D74 -0.27413 -0.00000 0.00000 -0.00003 -0.00003 -0.27416 D75 -0.28886 -0.00000 0.00000 -0.00003 -0.00003 -0.28888 D76 2.85114 -0.00000 0.00000 -0.00003 -0.00003 2.85112 D77 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11181 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 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-0.00000 0.01256 D103 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.248865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977465 6.695197 2 9 0 -2.003129 10.812767 2.790483 3 9 0 2.382341 9.359622 -0.049468 4 8 0 1.084527 8.430854 4.470818 5 7 0 1.112610 11.208236 5.094553 6 7 0 2.114121 10.936099 5.958482 7 7 0 2.699028 12.629228 4.575615 8 7 0 -0.487528 7.380559 6.491536 9 7 0 3.764022 4.202895 11.977352 10 6 0 3.038406 11.812934 5.606700 11 6 0 1.479351 12.215169 4.279706 12 6 0 -0.110890 10.438687 5.110346 13 6 0 -0.054231 9.196519 4.177880 14 6 0 -1.351266 8.341293 4.376551 15 6 0 -1.364428 7.115301 3.453922 16 6 0 -1.472843 7.893719 5.807506 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032151 7.771471 19 6 0 2.980635 4.685573 11.266067 20 6 0 0.124826 6.437176 8.682566 21 6 0 -0.109507 6.367915 10.064138 22 6 0 0.820640 5.792470 10.914129 23 6 0 2.016764 5.277908 10.392550 24 6 0 2.266451 5.349242 9.015126 25 6 0 1.326677 5.924066 8.173671 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294980 9.718864 0.653794 29 6 0 0.327567 10.500706 0.041345 30 6 0 -0.791197 10.863458 0.784796 31 6 0 -0.900687 10.436254 2.098348 32 1 0 3.989771 11.868479 6.118719 33 1 0 0.834733 12.611524 3.507633 34 1 0 0.911038 7.992845 5.326940 35 1 0 -2.211545 8.973724 4.140460 36 1 0 -2.733151 7.070301 8.958604 37 1 0 -1.019371 6.782835 10.485361 38 1 0 0.631903 5.746196 11.981249 39 1 0 3.191834 4.951982 8.611896 40 1 0 1.515534 5.972937 7.107174 41 1 0 1.958839 8.682249 2.414588 42 1 0 0.449152 10.815769 -0.988878 43 1 0 -1.580377 11.473007 0.358542 44 1 0 -0.939876 11.090005 4.828553 45 1 0 -0.258187 10.114525 6.141989 46 1 0 -0.481608 6.497544 3.633674 47 1 0 -2.257021 6.511267 3.636145 48 1 0 -1.367280 7.422572 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642177 4.246253 4.793737 0.000000 5 N 5.442844 3.895250 5.611644 2.846697 0.000000 6 N 5.923755 5.196459 6.217129 3.090221 1.350354 7 N 7.629518 5.347571 5.672919 4.499327 2.192085 8 N 2.556217 5.270190 7.411989 2.767269 4.377569 9 N 9.350106 12.702323 13.158468 9.022382 10.172399 10 C 7.206466 5.860758 6.200113 4.067719 2.082461 11 C 6.598673 4.038835 5.264152 3.809653 1.346250 12 C 4.088239 3.016997 5.831318 2.422688 1.445478 13 C 4.036572 2.887098 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879326 2.439262 3.847801 15 C 3.716197 3.810426 5.599017 2.960091 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263671 17 C 1.715054 6.341177 9.529458 4.983077 5.920575 18 C 2.543572 6.356375 8.781548 4.079587 5.339297 19 C 8.190032 11.585160 12.257488 7.987350 9.171817 20 C 3.983391 7.641376 9.480795 4.757583 6.050831 21 C 4.700281 8.732043 10.837188 6.080021 7.044079 22 C 6.074745 9.958448 11.634601 6.967565 7.955076 23 C 6.765588 10.226712 11.217387 6.773259 8.003440 24 C 6.297203 9.318026 9.912792 5.616406 7.143532 25 C 4.981807 7.997858 8.974268 4.478141 6.119579 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594475 4.079165 1.343870 4.033972 4.687411 29 C 7.840895 3.617635 2.352110 4.947475 5.162539 30 C 6.927192 2.343956 3.609552 4.798194 4.724126 31 C 5.606861 1.355062 4.068234 3.686641 3.691418 32 H 7.989821 6.935888 6.850163 4.793046 3.124562 33 H 6.787554 3.435592 5.061910 4.297456 2.136527 34 H 4.110212 4.783090 5.739215 0.977188 3.230073 35 H 2.843674 2.290842 6.229624 3.356775 4.117444 36 H 2.449404 7.251531 10.609176 6.046982 6.844214 37 H 4.424574 8.741812 11.366358 6.581571 7.293170 38 H 6.771750 10.820524 12.683022 7.988669 8.802928 39 H 7.122529 9.758345 9.752015 5.804465 7.472321 40 H 4.925497 7.378264 7.964830 3.630082 5.623286 41 H 6.562145 4.514155 2.590321 2.248489 3.778746 42 H 8.874429 4.505248 2.596165 5.991644 6.132075 43 H 7.368066 2.555185 4.509546 5.767774 5.454547 44 H 4.155989 2.315405 6.150321 3.361141 2.073026 45 H 3.492618 3.842520 6.773212 2.725884 2.042647 46 H 4.210572 4.652650 5.473503 2.625124 5.183273 47 H 3.465310 4.391185 6.574234 3.943024 5.961785 48 H 4.611168 3.470748 4.882392 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432217 0.000000 9 N 9.180686 11.266011 7.633308 0.000000 10 C 1.321700 1.358178 5.732460 9.951101 0.000000 11 C 2.203915 1.321597 5.668709 11.343280 2.086470 12 C 2.432577 3.602784 3.376639 10.052652 3.471741 13 C 3.301278 4.418385 2.972955 10.017340 4.295528 14 C 4.609169 5.901771 2.478349 10.053093 5.730164 15 C 5.742092 6.940696 3.172762 10.364939 6.788752 16 C 4.705867 6.430172 1.304637 8.894602 5.979293 17 C 6.019009 8.034515 2.306626 7.760895 7.335295 18 C 5.233566 7.363958 1.378587 6.863107 6.539271 19 C 8.245628 10.389567 6.487468 1.163013 9.101156 20 C 5.623009 7.863528 2.462835 5.393642 6.844609 21 C 6.532170 8.787252 3.732537 4.832383 7.708848 22 C 7.258681 9.510329 4.877771 3.510084 8.326661 23 C 7.189267 9.399156 5.090238 2.592328 8.164232 24 C 6.370185 8.537833 4.251959 3.511639 7.347966 25 C 5.536028 7.732306 2.870939 4.834363 6.648167 26 C 4.037248 4.386134 4.430074 11.353618 4.670799 27 C 4.414878 4.498185 5.186819 11.521175 4.799497 28 C 5.503850 5.081560 6.536378 12.835304 5.652958 29 C 6.196278 5.542025 7.211426 13.926231 6.328014 30 C 5.934070 5.447011 6.692510 13.798059 6.230419 31 C 4.923368 4.889166 5.367315 12.578116 5.451627 32 H 2.100731 2.150797 6.350325 9.650685 1.081825 33 H 3.232730 2.148603 6.165634 12.289097 3.146427 34 H 3.241759 5.025679 1.920199 8.168917 4.381443 35 H 5.086011 6.137247 3.322344 10.949205 6.145971 36 H 6.887755 8.923051 3.350449 7.716743 8.187716 37 H 6.896449 9.106695 4.073176 5.635866 8.097455 38 H 8.087385 10.319523 5.836199 3.491699 9.123127 39 H 6.634134 8.687608 4.891995 3.494971 7.491823 40 H 5.129404 7.219118 2.524414 5.648661 6.219014 41 H 4.202754 4.560325 4.929565 10.713064 4.599590 42 H 7.145097 6.270100 8.284602 14.927879 7.155433 43 H 6.730298 6.118322 7.453594 14.711011 6.999419 44 H 3.259958 3.959143 4.090247 10.984728 4.117629 45 H 2.517241 4.185974 2.765746 9.229138 3.746819 46 H 5.642988 6.971460 2.991174 9.638866 6.673582 47 H 6.639223 7.929343 3.469875 10.543115 7.748052 48 H 6.090164 6.953731 4.180072 11.327870 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387402 1.554248 0.000000 14 C 4.798822 2.544808 1.566264 0.000000 15 C 5.897258 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212305 4.789181 4.818857 3.915599 4.673363 18 C 6.673986 4.387658 4.272269 3.671221 4.347379 19 C 10.380650 8.974895 8.933165 8.921607 9.263518 20 C 7.389527 5.369209 5.285663 4.934194 5.478727 21 C 8.377022 6.411805 6.530857 6.146936 6.769665 22 C 9.257458 7.492595 7.598026 7.345311 7.885372 23 C 9.261817 7.685196 7.633260 7.544547 7.934294 24 C 8.377630 6.841163 6.601974 6.599745 6.872354 25 C 7.400287 5.642018 5.346233 5.237603 5.562115 26 C 3.316569 2.517995 1.524988 2.537874 2.998597 27 C 3.738425 3.586334 2.534190 3.623005 3.665293 28 C 4.405993 4.728157 3.809514 4.770665 4.657435 29 C 4.714838 5.088307 4.354032 5.125970 5.096027 30 C 4.381429 4.399277 3.851600 4.424444 4.636971 31 C 3.686116 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221129 6.633466 7.639456 33 H 1.081077 2.860788 3.591900 4.875293 5.920106 34 H 4.387220 2.659586 1.923776 2.478442 3.075065 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130616 5.747292 5.878157 4.951790 5.672474 37 H 8.617657 6.563640 6.822146 6.313200 7.047747 38 H 10.093540 8.353474 8.559678 8.276407 8.864260 39 H 8.628693 7.298820 6.943597 7.075686 7.214165 40 H 6.852835 5.155144 4.629947 4.613454 4.790139 41 H 4.023692 3.825698 2.725091 3.862945 3.818329 42 H 5.547758 6.136479 5.437900 6.176761 6.059785 43 H 5.028745 5.080241 4.700942 5.099463 5.349542 44 H 2.723947 1.091256 2.189299 2.815841 4.227070 45 H 3.301490 1.091359 2.177626 2.730557 4.176699 46 H 6.078977 4.224997 2.786266 2.169696 1.092385 47 H 6.849025 4.712088 3.515158 2.172001 1.093063 48 H 5.880959 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402392 26 C 3.865350 6.248257 5.758513 10.297916 6.766872 27 C 4.873190 7.238631 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865739 8.752137 29 C 6.579246 8.992234 8.555867 12.917001 9.551130 30 C 5.874658 8.222253 7.968543 12.737740 9.099771 31 C 4.533178 6.860409 6.616167 11.497046 7.771501 32 H 6.762819 7.931663 7.047678 8.894250 7.142140 33 H 5.733411 7.629106 7.224373 11.296853 8.087426 34 H 2.433857 4.184537 3.169448 7.105948 3.781330 35 H 2.119229 4.263438 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829288 2.742234 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765559 6.905903 42 H 7.643512 10.058955 9.632283 13.934539 10.621397 43 H 6.520281 8.783564 8.671074 13.632541 9.877078 44 H 3.385062 5.144564 5.013270 9.890841 6.134804 45 H 2.553282 3.924042 3.538627 8.137546 4.485992 46 H 2.767200 4.798654 4.189573 8.574601 5.085539 47 H 2.690895 4.482731 4.394986 9.433022 5.580775 48 H 3.436289 5.707285 5.403941 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081595 9.037361 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147028 7.061729 28 C 10.087418 10.996182 10.727834 9.484157 8.423185 29 C 10.850225 11.858669 11.716589 10.527375 9.385019 30 C 10.333479 11.441867 11.462633 10.367938 9.136655 31 C 8.979485 10.111661 10.193814 9.151518 7.888634 32 H 7.913698 8.364044 8.099013 7.338901 6.830150 33 H 9.102856 10.067565 10.128238 9.226215 8.169211 34 H 5.111061 6.005539 5.852684 4.735874 3.543512 35 H 6.804320 8.074473 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410169 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674143 7.400720 6.416715 42 H 11.927475 12.924902 12.753909 11.544072 10.423584 43 H 11.064538 12.225129 12.328827 11.279851 10.015885 44 H 7.099225 8.258179 8.572062 7.795145 6.558506 45 H 5.426090 6.528197 6.829022 6.110372 4.919296 46 H 6.442524 7.429535 7.308336 6.150647 4.920401 47 H 6.778750 7.934590 8.089216 7.123590 5.811784 48 H 7.832751 8.935563 8.935737 7.822558 6.540409 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641968 5.633948 6.461281 7.226135 7.233151 33 H 3.159584 3.675737 4.089463 4.089978 3.621219 34 H 3.196343 3.611276 4.996483 5.879399 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342168 9.147958 10.518374 11.167555 10.526372 38 H 10.059763 10.636394 12.022188 12.855322 12.392424 39 H 8.152425 8.185673 9.468506 10.604090 10.586481 40 H 5.899050 6.126392 7.465033 8.475725 8.319295 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929830 4.987088 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654139 4.734221 5.439201 5.222371 47 H 4.008190 4.727356 5.639132 5.959724 5.405590 48 H 2.666692 3.192154 3.927898 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119226 4.162229 0.000000 34 H 4.435809 5.012590 4.964665 0.000000 35 H 2.833296 7.123864 4.786843 3.481434 0.000000 36 H 7.858160 8.734136 8.552662 5.226871 5.206688 37 H 9.148964 8.367965 9.279008 5.639140 6.817554 38 H 11.046140 9.117395 10.907614 7.028882 8.943160 39 H 9.447342 7.395307 9.501474 5.023924 8.084841 40 H 7.130755 6.469645 7.582283 2.759470 5.630030 41 H 3.369485 5.291251 4.230551 3.170956 4.522797 42 H 3.390732 8.010126 4.857162 6.933383 6.064862 43 H 2.136295 8.022630 4.128650 6.557717 4.576864 44 H 2.807659 5.154801 2.684974 3.642344 2.563056 45 H 4.106988 4.595872 3.790686 2.555957 3.020456 46 H 4.248092 7.417252 6.255349 2.653778 3.062839 47 H 4.428316 8.595656 6.840219 3.884644 2.513980 48 H 3.064998 7.890091 5.743623 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809930 10.094660 7.337696 5.436658 42 H 11.095403 12.250684 13.926887 11.579342 9.494011 43 H 9.730044 11.174296 13.144499 11.550568 9.240101 44 H 6.035824 7.110380 9.065751 8.310237 6.116007 45 H 4.829707 5.526703 7.346531 6.682435 4.607648 46 H 5.809679 6.878676 8.454965 6.376961 4.040915 47 H 5.372875 6.965435 8.864084 7.541849 5.154611 48 H 6.703387 8.112803 9.925001 8.087712 5.702598 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987246 4.531879 0.000000 45 H 4.567289 7.200092 6.086207 1.772392 0.000000 46 H 3.494980 6.393854 6.057146 4.767435 4.407279 47 H 4.896819 6.873351 5.984930 4.911369 4.822661 48 H 3.556676 5.131638 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496460531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000016 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 0.000000094 -0.000000161 2 9 0.000000244 0.000000690 0.000000373 3 9 0.000000120 0.000000783 0.000000176 4 8 -0.000000057 0.000000163 0.000000097 5 7 0.000000390 0.000000001 0.000000433 6 7 0.000000045 -0.000000184 0.000000477 7 7 0.000000391 -0.000000049 0.000000661 8 7 -0.000000004 -0.000000213 -0.000000105 9 7 -0.000000324 -0.000001525 -0.000000650 10 6 0.000000325 -0.000000319 0.000000649 11 6 0.000000191 0.000000106 0.000000671 12 6 0.000000175 0.000000201 0.000000313 13 6 0.000000054 0.000000156 0.000000116 14 6 -0.000000028 0.000000398 -0.000000057 15 6 -0.000000116 0.000000516 -0.000000282 16 6 -0.000000229 0.000000151 -0.000000123 17 6 -0.000000065 -0.000000292 -0.000000270 18 6 -0.000000096 -0.000000256 -0.000000316 19 6 -0.000000699 -0.000001089 -0.000000948 20 6 -0.000000211 -0.000000539 -0.000000457 21 6 -0.000000183 -0.000000827 -0.000000337 22 6 -0.000000194 -0.000001072 -0.000000479 23 6 -0.000000204 -0.000001082 -0.000000537 24 6 -0.000000283 -0.000000831 -0.000000376 25 6 -0.000000264 -0.000000558 -0.000000424 26 6 0.000000129 0.000000500 0.000000195 27 6 0.000000057 0.000000555 0.000000172 28 6 0.000000171 0.000000782 0.000000196 29 6 0.000000205 0.000000950 0.000000362 30 6 0.000000215 0.000000950 0.000000420 31 6 0.000000207 0.000000695 0.000000374 32 1 0.000000328 -0.000000455 0.000000638 33 1 0.000000406 0.000000290 0.000000777 34 1 -0.000000004 -0.000000012 -0.000000221 35 1 0.000000066 0.000000431 0.000000083 36 1 -0.000000201 -0.000000333 -0.000000280 37 1 -0.000000217 -0.000000802 -0.000000321 38 1 -0.000000318 -0.000001195 -0.000000540 39 1 -0.000000374 -0.000000769 -0.000000623 40 1 -0.000000225 -0.000000377 -0.000000435 41 1 0.000000036 0.000000384 0.000000037 42 1 0.000000247 0.000001150 0.000000399 43 1 0.000000309 0.000001084 0.000000505 44 1 0.000000258 0.000000200 0.000000519 45 1 0.000000172 -0.000000077 0.000000241 46 1 -0.000000164 0.000000384 -0.000000363 47 1 -0.000000163 0.000000552 -0.000000380 48 1 -0.000000081 0.000000691 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001525 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000047 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -1.05D-11 DEPred=-9.25D-12 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.06342887D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.322850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977461 6.695197 2 9 0 -2.003125 10.812779 2.790488 3 9 0 2.382329 9.359607 -0.049474 4 8 0 1.084525 8.430852 4.470816 5 7 0 1.112619 11.208232 5.094550 6 7 0 2.114126 10.936098 5.958484 7 7 0 2.699047 12.629210 4.575601 8 7 0 -0.487529 7.380563 6.491539 9 7 0 3.764027 4.202912 11.977357 10 6 0 3.038417 11.812923 5.606694 11 6 0 1.479367 12.215156 4.279695 12 6 0 -0.110885 10.438689 5.110347 13 6 0 -0.054232 9.196520 4.177880 14 6 0 -1.351269 8.341298 4.376554 15 6 0 -1.364437 7.115307 3.453923 16 6 0 -1.472845 7.893722 5.807508 17 6 0 -2.182971 7.278221 8.052156 18 6 0 -0.862871 7.032149 7.771471 19 6 0 2.980638 4.685586 11.266071 20 6 0 0.124824 6.437177 8.682567 21 6 0 -0.109527 6.367876 10.064134 22 6 0 0.820621 5.792435 10.914125 23 6 0 2.016765 5.277915 10.392553 24 6 0 2.266471 5.349287 9.015135 25 6 0 1.326695 5.924107 8.173679 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183166 9.291826 1.968383 28 6 0 1.294972 9.718856 0.653791 29 6 0 0.327562 10.500704 0.041344 30 6 0 -0.791198 10.863463 0.784798 31 6 0 -0.900687 10.436259 2.098351 32 1 0 3.989782 11.868467 6.118715 33 1 0 0.834752 12.611508 3.507618 34 1 0 0.911036 7.992842 5.326938 35 1 0 -2.211547 8.973732 4.140466 36 1 0 -2.733157 7.070294 8.958601 37 1 0 -1.019409 6.782763 10.485354 38 1 0 0.631869 5.746132 11.981242 39 1 0 3.191870 4.952060 8.611909 40 1 0 1.515568 5.973007 7.107186 41 1 0 1.958829 8.682237 2.414583 42 1 0 0.449146 10.815766 -0.988879 43 1 0 -1.580376 11.473016 0.358547 44 1 0 -0.939870 11.090009 4.828560 45 1 0 -0.258176 10.114525 6.141990 46 1 0 -0.481619 6.497547 3.633674 47 1 0 -2.257032 6.511276 3.636148 48 1 0 -1.367291 7.422578 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920411 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642179 4.246252 4.793736 0.000000 5 N 5.442854 3.895247 5.611646 2.846695 0.000000 6 N 5.923763 5.196457 6.217139 3.090225 1.350354 7 N 7.629529 5.347567 5.672912 4.499318 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377568 9 N 9.350107 12.702320 13.158467 9.022381 10.172390 10 C 7.206475 5.860756 6.200117 4.067717 2.082461 11 C 6.598684 4.038831 5.264144 3.809643 1.346250 12 C 4.088248 3.016996 5.831320 2.422687 1.445478 13 C 4.036574 2.887097 4.882004 1.403149 2.499762 14 C 2.848106 3.008112 5.879323 2.439262 3.847801 15 C 3.716191 3.810428 5.599012 2.960092 5.057618 16 C 1.738015 4.231370 7.163479 2.935200 4.263673 17 C 1.715054 6.341182 9.529456 4.983079 5.920585 18 C 2.543572 6.356377 8.781547 4.079589 5.339301 19 C 8.190033 11.585158 12.257488 7.987349 9.171809 20 C 3.983391 7.641378 9.480795 4.757585 6.050833 21 C 4.700280 8.732055 10.837198 6.080035 7.044107 22 C 6.074744 9.958457 11.634610 6.967576 7.955098 23 C 6.765589 10.226711 11.217387 6.773259 8.003435 24 C 6.297205 9.318016 9.912781 5.616393 7.143501 25 C 4.981810 7.997847 8.974256 4.478126 6.119546 26 C 5.266009 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648241 3.667494 28 C 7.594474 4.079165 1.343870 4.033971 4.687412 29 C 7.840895 3.617635 2.352110 4.947474 5.162538 30 C 6.927194 2.343956 3.609552 4.798193 4.724124 31 C 5.606864 1.355061 4.068234 3.686640 3.691416 32 H 7.989829 6.935885 6.850171 4.793045 3.124562 33 H 6.787566 3.435586 5.061893 4.297443 2.136527 34 H 4.110214 4.783090 5.739212 0.977187 3.230073 35 H 2.843674 2.290845 6.229622 3.356775 4.117444 36 H 2.449402 7.251534 10.609174 6.046985 6.844225 37 H 4.424572 8.741835 11.366378 6.581595 7.293222 38 H 6.771748 10.820539 12.683038 7.988687 8.802965 39 H 7.122532 9.758327 9.751994 5.804442 7.472268 40 H 4.925501 7.378243 7.964805 3.630048 5.623225 41 H 6.562142 4.514155 2.590321 2.248488 3.778749 42 H 8.874429 4.505248 2.596166 5.991644 6.132074 43 H 7.368070 2.555185 4.509547 5.767774 5.454545 44 H 4.155997 2.315405 6.150326 3.361141 2.073026 45 H 3.492630 3.842521 6.773212 2.725880 2.042646 46 H 4.210566 4.652652 5.473497 2.625126 5.183273 47 H 3.465300 4.391189 6.574228 3.943025 5.961785 48 H 4.611163 3.470750 4.882386 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432214 0.000000 9 N 9.180676 11.265996 7.633308 0.000000 10 C 1.321701 1.358179 5.732457 9.951087 0.000000 11 C 2.203915 1.321597 5.668706 11.343268 2.086470 12 C 2.432576 3.602784 3.376638 10.052645 3.471741 13 C 3.301282 4.418381 2.972955 10.017338 4.295528 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742096 6.940690 3.172765 10.364946 6.788752 16 C 4.705870 6.430172 1.304637 8.894602 5.979294 17 C 6.019017 8.034526 2.306626 7.760896 7.335305 18 C 5.233570 7.363961 1.378587 6.863107 6.539274 19 C 8.245619 10.389554 6.487468 1.163013 9.101144 20 C 5.623011 7.863527 2.462836 5.393642 6.844609 21 C 6.532201 8.787285 3.732540 4.832382 7.708882 22 C 7.258706 9.510355 4.877774 3.510083 8.326687 23 C 7.189261 9.399147 5.090238 2.592327 8.164223 24 C 6.370148 8.537790 4.251957 3.511639 7.347923 25 C 5.535991 7.732265 2.870935 4.834363 6.648125 26 C 4.037253 4.386128 4.430074 11.353616 4.670799 27 C 4.414887 4.498179 5.186818 11.521174 4.799500 28 C 5.503858 5.081553 6.536377 12.835303 5.652961 29 C 6.196283 5.542018 7.211426 13.926230 6.328015 30 C 5.934072 5.447005 6.692510 13.798057 6.230419 31 C 4.923369 4.889160 5.367316 12.578114 5.451626 32 H 2.100731 2.150797 6.350322 9.650668 1.081825 33 H 3.232730 2.148603 6.165630 12.289086 3.146427 34 H 3.241764 5.025673 1.920199 8.168917 4.381442 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887765 8.923064 3.350449 7.716746 8.187728 37 H 6.896506 9.106757 4.073183 5.635864 8.097518 38 H 8.087426 10.319569 5.836203 3.491699 9.123174 39 H 6.634072 8.687536 4.891991 3.494972 7.491749 40 H 5.129334 7.219043 2.524408 5.648661 6.218937 41 H 4.202765 4.560319 4.929563 10.713063 4.599595 42 H 7.145102 6.270093 8.284602 14.927878 7.155434 43 H 6.730299 6.118316 7.453595 14.711010 6.999417 44 H 3.259956 3.959147 4.090244 10.984719 4.117629 45 H 2.517236 4.185974 2.765744 9.229128 3.746816 46 H 5.642994 6.971453 2.991178 9.638875 6.673582 47 H 6.639226 7.929338 3.469878 10.543123 7.748052 48 H 6.090168 6.953725 4.180075 11.327877 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387397 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897252 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969482 2.522981 1.504239 2.481340 17 C 7.212316 4.789189 4.818859 3.915598 4.673359 18 C 6.673990 4.387662 4.272270 3.671221 4.347379 19 C 10.380640 8.974889 8.933163 8.921608 9.263524 20 C 7.389527 5.369209 5.285663 4.934194 5.478729 21 C 8.377052 6.411826 6.530870 6.146941 6.769663 22 C 9.257481 7.492611 7.598036 7.345315 7.885372 23 C 9.261811 7.685191 7.633259 7.544548 7.934300 24 C 8.377594 6.841140 6.601962 6.599743 6.872365 25 C 7.400251 5.641993 5.346219 5.237601 5.562126 26 C 3.316562 2.517995 1.524987 2.537873 2.998596 27 C 3.738417 3.586335 2.534189 3.623003 3.665289 28 C 4.405984 4.728159 3.809514 4.770663 4.657431 29 C 4.714830 5.088307 4.354032 5.125969 5.096025 30 C 4.381421 4.399277 3.851600 4.424444 4.636971 31 C 3.686109 3.113827 2.564738 3.127635 3.616817 32 H 3.131193 4.458311 5.221129 6.633466 7.639457 33 H 1.081077 2.860789 3.591892 4.875288 5.920096 34 H 4.387215 2.659586 1.923776 2.478442 3.075065 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130629 5.747300 5.878160 4.951789 5.672468 37 H 8.617713 6.563681 6.822170 6.313208 7.047740 38 H 10.093580 8.353500 8.559694 8.276412 8.864257 39 H 8.628633 7.298782 6.943575 7.075682 7.214180 40 H 6.852769 5.155097 4.629918 4.613449 4.790157 41 H 4.023685 3.825700 2.725091 3.862942 3.818324 42 H 5.547749 6.136480 5.437899 6.176760 6.059783 43 H 5.028738 5.080241 4.700942 5.099464 5.349543 44 H 2.723953 1.091256 2.189300 2.815842 4.227072 45 H 3.301492 1.091359 2.177626 2.730559 4.176700 46 H 6.078970 4.224998 2.786266 2.169696 1.092385 47 H 6.849021 4.712089 3.515158 2.172001 1.093063 48 H 5.880952 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029183 2.503015 3.718047 1.403015 22 C 5.979376 4.406812 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944254 3.764506 2.453007 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248259 5.758514 10.297914 6.766872 27 C 4.873189 7.238630 6.555016 10.530686 7.372203 28 C 6.128028 8.531623 7.907974 11.865739 8.752137 29 C 6.579245 8.992234 8.555867 12.917000 9.551130 30 C 5.874659 8.222255 7.968544 12.737739 9.099772 31 C 4.533179 6.860412 6.616169 11.497044 7.771502 32 H 6.762820 7.931672 7.047681 8.894235 7.142139 33 H 5.733411 7.629117 7.224376 11.296843 8.087426 34 H 2.433857 4.184539 3.169451 7.105948 3.781332 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829293 2.742226 2.729809 4.583454 2.163039 38 H 6.867092 5.070339 4.648683 2.674500 3.408210 39 H 6.186890 5.883304 4.634008 2.675855 3.408422 40 H 3.782714 4.034320 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275431 9.765559 6.905903 42 H 7.643512 10.058955 9.632283 13.934538 10.621398 43 H 6.520283 8.783567 8.671076 13.632540 9.877079 44 H 3.385062 5.144569 5.013270 9.890832 6.134802 45 H 2.553285 3.924052 3.538631 8.137537 4.485991 46 H 2.767200 4.798649 4.189573 8.574609 5.085543 47 H 2.690894 4.482724 4.394985 9.433029 5.580777 48 H 3.436289 5.707281 5.403941 10.242496 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039569 9.081605 9.037361 7.929030 6.717914 27 C 8.704121 9.612673 9.368724 8.147016 7.061716 28 C 10.087429 10.996192 10.727834 9.484145 8.423173 29 C 10.850236 11.858679 11.716589 10.527364 9.385008 30 C 10.333491 11.441877 11.462632 10.367927 9.136644 31 C 8.979497 10.111671 10.193813 9.151507 7.888622 32 H 7.913732 8.364072 8.099003 7.338853 6.830104 33 H 9.102884 10.067587 10.128231 9.226181 8.169178 34 H 5.111075 6.005550 5.852685 4.735862 3.543497 35 H 6.804323 8.074476 8.403944 7.546632 6.171400 36 H 2.932410 4.252804 5.275472 5.287849 4.290949 37 H 1.085100 2.133144 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084778 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255300 9.049237 8.674143 7.400708 6.416701 42 H 11.927486 12.924912 12.753909 11.544062 10.423574 43 H 11.064550 12.225139 12.328827 11.279841 10.015875 44 H 7.099242 8.258191 8.572056 7.795122 6.558482 45 H 5.426112 6.528211 6.829014 6.110344 4.919267 46 H 6.442522 7.429535 7.308343 6.150661 4.920415 47 H 6.778742 7.934584 8.089222 7.123608 5.811802 48 H 7.832750 8.935563 8.935742 7.822568 6.540419 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641970 5.633953 6.461286 7.226138 7.233151 33 H 3.159571 3.675721 4.089446 4.089962 3.621205 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342190 9.147979 10.518395 11.167576 10.526394 38 H 10.059780 10.636410 12.022204 12.855338 12.392439 39 H 8.152404 8.185652 9.468485 10.604070 10.586462 40 H 5.899024 6.126365 7.465009 8.475702 8.319274 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987093 4.052830 45 H 3.462660 4.491469 5.717443 6.140855 5.435488 46 H 3.324067 3.654134 4.734217 5.439198 5.222370 47 H 4.008189 4.727352 5.639127 5.959722 5.405589 48 H 2.666691 3.192150 3.927894 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119213 4.162229 0.000000 34 H 4.435809 5.012590 4.964657 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858162 8.734147 8.552675 5.226874 5.206686 37 H 9.148986 8.368030 9.279062 5.639163 6.817561 38 H 11.046156 9.117445 10.907652 7.028898 8.943165 39 H 9.447323 7.395226 9.501418 5.023903 8.084836 40 H 7.130732 6.469565 7.582223 2.759435 5.630024 41 H 3.369485 5.291258 4.230537 3.170953 4.522795 42 H 3.390732 8.010129 4.857146 6.933382 6.064862 43 H 2.136296 8.022629 4.128638 6.557717 4.576867 44 H 2.807662 5.154800 2.684983 3.642344 2.563057 45 H 4.106988 4.595868 3.790690 2.555955 3.020458 46 H 4.248093 7.417253 6.255338 2.653779 3.062839 47 H 4.428317 8.595657 6.840211 3.884644 2.513980 48 H 3.064998 7.890092 5.743611 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313132 0.000000 38 H 4.713084 2.457438 0.000000 39 H 6.301830 4.959450 4.305411 0.000000 40 H 4.762713 4.300445 4.958711 2.473158 0.000000 41 H 8.212019 8.809951 10.094677 7.337674 5.436629 42 H 11.095403 12.250705 13.926903 11.579322 9.493990 43 H 9.730046 11.174318 13.144515 11.550549 9.240081 44 H 6.035829 7.110416 9.065773 8.310200 6.115965 45 H 4.829718 5.526746 7.346557 6.682392 4.607597 46 H 5.809674 6.878669 8.454962 6.376981 4.040939 47 H 5.372867 6.965417 8.864072 7.541875 5.154643 48 H 6.703382 8.112800 9.925000 8.087725 5.702612 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987250 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494974 6.393851 6.057146 4.767437 4.407280 47 H 4.896813 6.873348 5.984932 4.911370 4.822663 48 H 3.556670 5.131635 4.543202 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498799010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000020 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000045 -0.000000084 2 9 0.000000217 0.000000673 0.000000405 3 9 0.000000105 0.000000821 0.000000149 4 8 0.000000070 0.000000057 -0.000000160 5 7 0.000000031 0.000000050 0.000000471 6 7 0.000000442 -0.000000348 0.000000475 7 7 0.000000282 -0.000000077 0.000000826 8 7 -0.000000184 -0.000000010 -0.000000311 9 7 -0.000000530 -0.000001420 -0.000000835 10 6 0.000000262 -0.000000199 0.000000551 11 6 0.000000550 0.000000129 0.000000663 12 6 0.000000145 -0.000000037 0.000000350 13 6 0.000000100 0.000000424 0.000000131 14 6 0.000000029 0.000000271 -0.000000029 15 6 -0.000000104 0.000000488 -0.000000245 16 6 0.000000044 0.000000064 -0.000000142 17 6 -0.000000173 -0.000000174 -0.000000244 18 6 -0.000000231 -0.000000382 -0.000000165 19 6 -0.000000120 -0.000001416 -0.000000435 20 6 -0.000000205 -0.000000561 -0.000000327 21 6 -0.000000253 -0.000000748 -0.000000415 22 6 -0.000000319 -0.000000982 -0.000000507 23 6 -0.000000437 -0.000000983 -0.000000574 24 6 -0.000000355 -0.000000774 -0.000000699 25 6 -0.000000201 -0.000000607 -0.000000471 26 6 0.000000120 0.000000513 0.000000206 27 6 0.000000142 0.000000536 0.000000109 28 6 0.000000101 0.000000760 0.000000248 29 6 0.000000229 0.000000984 0.000000340 30 6 0.000000277 0.000000919 0.000000387 31 6 0.000000141 0.000000741 0.000000304 32 1 0.000000257 -0.000000430 0.000000615 33 1 0.000000356 0.000000306 0.000000701 34 1 -0.000000102 -0.000000052 0.000000080 35 1 0.000000030 0.000000500 0.000000038 36 1 -0.000000107 -0.000000376 -0.000000273 37 1 -0.000000182 -0.000000753 -0.000000321 38 1 -0.000000280 -0.000001189 -0.000000464 39 1 -0.000000313 -0.000000849 -0.000000613 40 1 -0.000000252 -0.000000412 -0.000000464 41 1 0.000000031 0.000000417 0.000000043 42 1 0.000000252 0.000001131 0.000000424 43 1 0.000000287 0.000001078 0.000000522 44 1 0.000000214 0.000000253 0.000000374 45 1 0.000000102 -0.000000065 0.000000331 46 1 -0.000000173 0.000000418 -0.000000372 47 1 -0.000000171 0.000000560 -0.000000374 48 1 -0.000000071 0.000000706 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001420 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000043 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -2.64D-11 DEPred=-1.32D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.85127354D-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= 2.25815733D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 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-1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36133 D64 -0.80828 -0.00000 0.00000 -0.00000 -0.00000 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 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0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11635 0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 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-0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.170662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977465 6.695197 2 9 0 -2.003128 10.812769 2.790484 3 9 0 2.382338 9.359618 -0.049470 4 8 0 1.084527 8.430854 4.470818 5 7 0 1.112612 11.208236 5.094552 6 7 0 2.114123 10.936100 5.958482 7 7 0 2.699032 12.629225 4.575611 8 7 0 -0.487528 7.380561 6.491537 9 7 0 3.764022 4.202897 11.977353 10 6 0 3.038409 11.812933 5.606698 11 6 0 1.479355 12.215167 4.279704 12 6 0 -0.110889 10.438688 5.110346 13 6 0 -0.054231 9.196520 4.177880 14 6 0 -1.351267 8.341295 4.376552 15 6 0 -1.364429 7.115303 3.453923 16 6 0 -1.472843 7.893721 5.807507 17 6 0 -2.182967 7.278227 8.052158 18 6 0 -0.862869 7.032151 7.771471 19 6 0 2.980635 4.685575 11.266067 20 6 0 0.124826 6.437177 8.682566 21 6 0 -0.109512 6.367905 10.064137 22 6 0 0.820636 5.792460 10.914128 23 6 0 2.016764 5.277908 10.392550 24 6 0 2.266456 5.349252 9.015128 25 6 0 1.326681 5.924076 8.173673 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183171 9.291831 1.968385 28 6 0 1.294978 9.718861 0.653793 29 6 0 0.327565 10.500705 0.041344 30 6 0 -0.791198 10.863458 0.784796 31 6 0 -0.900687 10.436254 2.098348 32 1 0 3.989773 11.868478 6.118718 33 1 0 0.834737 12.611521 3.507629 34 1 0 0.911037 7.992845 5.326941 35 1 0 -2.211545 8.973726 4.140461 36 1 0 -2.733153 7.070300 8.958603 37 1 0 -1.019380 6.782817 10.485359 38 1 0 0.631894 5.746179 11.981248 39 1 0 3.191843 4.952000 8.611899 40 1 0 1.515542 5.972954 7.107177 41 1 0 1.958837 8.682246 2.414587 42 1 0 0.449150 10.815767 -0.988879 43 1 0 -1.580377 11.473008 0.358543 44 1 0 -0.939875 11.090006 4.828554 45 1 0 -0.258184 10.114526 6.141989 46 1 0 -0.481610 6.497545 3.633675 47 1 0 -2.257023 6.511269 3.636147 48 1 0 -1.367282 7.422573 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793738 0.000000 5 N 5.442846 3.895249 5.611645 2.846697 0.000000 6 N 5.923757 5.196458 6.217131 3.090222 1.350354 7 N 7.629521 5.347570 5.672918 4.499326 2.192085 8 N 2.556217 5.270189 7.411989 2.767269 4.377569 9 N 9.350106 12.702323 13.158468 9.022382 10.172399 10 C 7.206468 5.860758 6.200114 4.067719 2.082461 11 C 6.598675 4.038834 5.264151 3.809651 1.346250 12 C 4.088241 3.016996 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847801 15 C 3.716196 3.810426 5.599016 2.960091 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263672 17 C 1.715054 6.341178 9.529458 4.983078 5.920578 18 C 2.543572 6.356375 8.781549 4.079587 5.339298 19 C 8.190032 11.585160 12.257489 7.987350 9.171817 20 C 3.983391 7.641376 9.480796 4.757583 6.050833 21 C 4.700281 8.732046 10.837191 6.080025 7.044087 22 C 6.074745 9.958450 11.634604 6.967568 7.955082 23 C 6.765588 10.226711 11.217388 6.773259 8.003440 24 C 6.297203 9.318024 9.912790 5.616403 7.143526 25 C 4.981808 7.997855 8.974266 4.478137 6.119572 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648241 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162539 30 C 6.927192 2.343956 3.609552 4.798194 4.724126 31 C 5.606861 1.355062 4.068234 3.686641 3.691418 32 H 7.989823 6.935887 6.850166 4.793046 3.124563 33 H 6.787557 3.435591 5.061907 4.297453 2.136527 34 H 4.110213 4.783090 5.739215 0.977188 3.230073 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449404 7.251531 10.609176 6.046983 6.844217 37 H 4.424574 8.741818 11.366364 6.581577 7.293183 38 H 6.771749 10.820528 12.683027 7.988674 8.802939 39 H 7.122530 9.758341 9.752010 5.804460 7.472310 40 H 4.925498 7.378258 7.964824 3.630074 5.623272 41 H 6.562145 4.514155 2.590321 2.248489 3.778747 42 H 8.874429 4.505248 2.596165 5.991644 6.132075 43 H 7.368067 2.555185 4.509546 5.767775 5.454547 44 H 4.155991 2.315404 6.150322 3.361141 2.073026 45 H 3.492620 3.842520 6.773213 2.725883 2.042647 46 H 4.210571 4.652650 5.473502 2.625124 5.183273 47 H 3.465307 4.391186 6.574233 3.943024 5.961785 48 H 4.611167 3.470748 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432217 0.000000 9 N 9.180686 11.266010 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951101 0.000000 11 C 2.203915 1.321597 5.668708 11.343279 2.086470 12 C 2.432577 3.602784 3.376639 10.052652 3.471741 13 C 3.301279 4.418384 2.972955 10.017340 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742093 6.940695 3.172762 10.364940 6.788752 16 C 4.705868 6.430172 1.304637 8.894602 5.979293 17 C 6.019011 8.034518 2.306626 7.760896 7.335298 18 C 5.233567 7.363959 1.378587 6.863107 6.539273 19 C 8.245628 10.389566 6.487468 1.163013 9.101156 20 C 5.623011 7.863529 2.462835 5.393642 6.844610 21 C 6.532179 8.787261 3.732537 4.832382 7.708858 22 C 7.258689 9.510337 4.877772 3.510083 8.326669 23 C 7.189268 9.399156 5.090238 2.592328 8.164232 24 C 6.370178 8.537824 4.251959 3.511639 7.347958 25 C 5.536021 7.732298 2.870938 4.834363 6.648159 26 C 4.037249 4.386133 4.430074 11.353618 4.670799 27 C 4.414880 4.498185 5.186819 11.521175 4.799498 28 C 5.503852 5.081559 6.536378 12.835304 5.652959 29 C 6.196279 5.542024 7.211426 13.926231 6.328015 30 C 5.934071 5.447010 6.692510 13.798059 6.230420 31 C 4.923369 4.889165 5.367316 12.578116 5.451627 32 H 2.100731 2.150797 6.350325 9.650684 1.081825 33 H 3.232730 2.148603 6.165633 12.289096 3.146427 34 H 3.241760 5.025678 1.920199 8.168917 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887758 8.923054 3.350449 7.716743 8.187720 37 H 6.896464 9.106712 4.073178 5.635865 8.097472 38 H 8.087397 10.319536 5.836200 3.491699 9.123141 39 H 6.634120 8.687593 4.891994 3.494971 7.491807 40 H 5.129388 7.219101 2.524413 5.648661 6.218996 41 H 4.202756 4.560324 4.929565 10.713064 4.599592 42 H 7.145099 6.270100 8.284602 14.927879 7.155434 43 H 6.730299 6.118321 7.453594 14.711012 6.999419 44 H 3.259958 3.959144 4.090246 10.984728 4.117629 45 H 2.517241 4.185974 2.765746 9.229138 3.746818 46 H 5.642989 6.971458 2.991175 9.638867 6.673582 47 H 6.639223 7.929342 3.469876 10.543115 7.748052 48 H 6.090165 6.953730 4.180073 11.327870 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212308 4.789183 4.818858 3.915598 4.673362 18 C 6.673988 4.387660 4.272269 3.671221 4.347379 19 C 10.380650 8.974895 8.933165 8.921608 9.263518 20 C 7.389528 5.369210 5.285663 4.934194 5.478727 21 C 8.377030 6.411811 6.530860 6.146937 6.769664 22 C 9.257465 7.492600 7.598029 7.345312 7.885371 23 C 9.261817 7.685196 7.633260 7.544547 7.934295 24 C 8.377623 6.841159 6.601971 6.599744 6.872355 25 C 7.400280 5.642013 5.346229 5.237602 5.562117 26 C 3.316568 2.517995 1.524988 2.537873 2.998597 27 C 3.738424 3.586334 2.534190 3.623005 3.665292 28 C 4.405992 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399277 3.851600 4.424444 4.636971 31 C 3.686115 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221129 6.633466 7.639457 33 H 1.081077 2.860788 3.591898 4.875292 5.920104 34 H 4.387219 2.659585 1.923776 2.478442 3.075065 35 H 4.914170 2.738530 2.169111 1.093521 2.154688 36 H 8.130620 5.747294 5.878158 4.951790 5.672472 37 H 8.617672 6.563651 6.822153 6.313202 7.047745 38 H 10.093551 8.353482 8.559682 8.276409 8.864259 39 H 8.628680 7.298812 6.943592 7.075685 7.214167 40 H 6.852820 5.155133 4.629940 4.613452 4.790142 41 H 4.023691 3.825698 2.725091 3.862945 3.818328 42 H 5.547757 6.136479 5.437900 6.176760 6.059785 43 H 5.028743 5.080241 4.700942 5.099463 5.349542 44 H 2.723948 1.091256 2.189299 2.815841 4.227070 45 H 3.301491 1.091359 2.177626 2.730558 4.176700 46 H 6.078975 4.224997 2.786266 2.169696 1.092385 47 H 6.849025 4.712088 3.515158 2.172001 1.093063 48 H 5.880958 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297916 6.766872 27 C 4.873190 7.238631 6.555017 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579245 8.992234 8.555867 12.917002 9.551130 30 C 5.874658 8.222253 7.968544 12.737740 9.099772 31 C 4.533178 6.860410 6.616168 11.497046 7.771501 32 H 6.762820 7.931666 7.047680 8.894250 7.142141 33 H 5.733411 7.629108 7.224374 11.296852 8.087427 34 H 2.433857 4.184537 3.169449 7.105948 3.781330 35 H 2.119229 4.263438 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829290 2.742232 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034315 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058955 9.632283 13.934539 10.621398 43 H 6.520281 8.783564 8.671075 13.632541 9.877078 44 H 3.385062 5.144566 5.013271 9.890840 6.134804 45 H 2.553283 3.924045 3.538629 8.137546 4.485993 46 H 2.767200 4.798653 4.189573 8.574602 5.085540 47 H 2.690895 4.482729 4.394985 9.433022 5.580774 48 H 3.436289 5.707284 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081597 9.037361 7.929039 6.717924 27 C 8.704112 9.612666 9.368725 8.147026 7.061726 28 C 10.087421 10.996185 10.727834 9.484154 8.423182 29 C 10.850228 11.858672 11.716589 10.527372 9.385017 30 C 10.333483 11.441870 11.462633 10.367936 9.136652 31 C 8.979489 10.111664 10.193814 9.151515 7.888631 32 H 7.913708 8.364053 8.099014 7.338892 6.830141 33 H 9.102864 10.067572 10.128237 9.226208 8.169204 34 H 5.111064 6.005541 5.852684 4.735871 3.543509 35 H 6.804321 8.074474 8.403944 7.546634 6.171403 36 H 2.932415 4.252806 5.275469 5.287843 4.290943 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255292 9.049230 8.674144 7.400718 6.416712 42 H 11.927478 12.924905 12.753910 11.544070 10.423582 43 H 11.064541 12.225132 12.328827 11.279848 10.015882 44 H 7.099230 8.258184 8.572062 7.795140 6.558501 45 H 5.426096 6.528202 6.829021 6.110366 4.919290 46 H 6.442523 7.429534 7.308336 6.150649 4.920403 47 H 6.778747 7.934587 8.089216 7.123593 5.811788 48 H 7.832750 8.935562 8.935737 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641969 5.633950 6.461283 7.226136 7.233151 33 H 3.159582 3.675734 4.089460 4.089975 3.621217 34 H 3.196343 3.611276 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000779 5.057816 4.104749 36 H 7.302341 8.314803 9.602634 10.032606 9.217937 37 H 8.342174 9.147963 10.518379 11.167560 10.526378 38 H 10.059768 10.636398 12.022192 12.855327 12.392428 39 H 8.152420 8.185668 9.468501 10.604085 10.586477 40 H 5.899044 6.126385 7.465027 8.475719 8.319290 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990153 4.929830 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654138 4.734220 5.439200 5.222371 47 H 4.008190 4.727355 5.639131 5.959723 5.405589 48 H 2.666692 3.192153 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012590 4.964663 0.000000 35 H 2.833296 7.123864 4.786842 3.481434 0.000000 36 H 7.858160 8.734140 8.552665 5.226871 5.206688 37 H 9.148970 8.367982 9.279022 5.639146 6.817556 38 H 11.046145 9.117409 10.907624 7.028886 8.943162 39 H 9.447338 7.395290 9.501462 5.023919 8.084840 40 H 7.130749 6.469628 7.582270 2.759462 5.630028 41 H 3.369485 5.291253 4.230548 3.170956 4.522797 42 H 3.390732 8.010127 4.857159 6.933383 6.064861 43 H 2.136295 8.022630 4.128648 6.557717 4.576864 44 H 2.807659 5.154801 2.684976 3.642344 2.563056 45 H 4.106988 4.595871 3.790687 2.555956 3.020456 46 H 4.248092 7.417252 6.255346 2.653778 3.062839 47 H 4.428316 8.595657 6.840217 3.884644 2.513980 48 H 3.064998 7.890091 5.743621 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313146 0.000000 38 H 4.713090 2.457440 0.000000 39 H 6.301822 4.959450 4.305411 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809936 10.094665 7.337691 5.436651 42 H 11.095403 12.250690 13.926891 11.579337 9.494006 43 H 9.730044 11.174301 13.144504 11.550563 9.240096 44 H 6.035826 7.110390 9.065758 8.310229 6.115997 45 H 4.829710 5.526714 7.346539 6.682426 4.607637 46 H 5.809678 6.878674 8.454964 6.376965 4.040920 47 H 5.372873 6.965430 8.864080 7.541854 5.154618 48 H 6.703386 8.112802 9.925000 8.087715 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987246 4.531879 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494979 6.393853 6.057145 4.767435 4.407279 47 H 4.896818 6.873350 5.984930 4.911369 4.822661 48 H 3.556675 5.131637 4.543201 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496339170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000014 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2287 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2210 1156. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000112 0.000000108 -0.000000166 2 9 0.000000232 0.000000696 0.000000370 3 9 0.000000129 0.000000784 0.000000167 4 8 -0.000000068 0.000000145 0.000000116 5 7 0.000000457 -0.000000057 0.000000527 6 7 -0.000000013 -0.000000127 0.000000345 7 7 0.000000494 0.000000035 0.000000651 8 7 -0.000000115 -0.000000187 -0.000000119 9 7 -0.000000385 -0.000001483 -0.000000707 10 6 0.000000299 -0.000000395 0.000000724 11 6 0.000000079 0.000000021 0.000000697 12 6 0.000000211 0.000000232 0.000000342 13 6 0.000000042 0.000000179 0.000000100 14 6 -0.000000052 0.000000411 -0.000000054 15 6 -0.000000112 0.000000517 -0.000000279 16 6 -0.000000045 0.000000079 -0.000000064 17 6 -0.000000080 -0.000000306 -0.000000217 18 6 -0.000000026 -0.000000227 -0.000000440 19 6 -0.000000423 -0.000001263 -0.000000697 20 6 -0.000000223 -0.000000552 -0.000000404 21 6 -0.000000217 -0.000000799 -0.000000413 22 6 -0.000000347 -0.000001006 -0.000000432 23 6 -0.000000287 -0.000001033 -0.000000605 24 6 -0.000000266 -0.000000815 -0.000000556 25 6 -0.000000326 -0.000000525 -0.000000456 26 6 0.000000125 0.000000506 0.000000188 27 6 0.000000030 0.000000560 0.000000192 28 6 0.000000178 0.000000773 0.000000211 29 6 0.000000194 0.000000964 0.000000356 30 6 0.000000205 0.000000946 0.000000437 31 6 0.000000253 0.000000669 0.000000366 32 1 0.000000340 -0.000000442 0.000000630 33 1 0.000000395 0.000000313 0.000000743 34 1 0.000000010 -0.000000008 -0.000000238 35 1 0.000000063 0.000000425 0.000000081 36 1 -0.000000200 -0.000000334 -0.000000275 37 1 -0.000000191 -0.000000801 -0.000000318 38 1 -0.000000297 -0.000001201 -0.000000491 39 1 -0.000000335 -0.000000798 -0.000000613 40 1 -0.000000226 -0.000000386 -0.000000414 41 1 0.000000041 0.000000386 0.000000034 42 1 0.000000250 0.000001149 0.000000393 43 1 0.000000307 0.000001085 0.000000504 44 1 0.000000256 0.000000198 0.000000511 45 1 0.000000168 -0.000000062 0.000000219 46 1 -0.000000169 0.000000387 -0.000000365 47 1 -0.000000163 0.000000552 -0.000000381 48 1 -0.000000081 0.000000688 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001483 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000040 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -2.27D-11 DEPred=-8.17D-12 R= 2.78D+00 Trust test= 2.78D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.56430534D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00000 0.00000 1.26630 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 0.00000 0.00000 -0.00001 -0.00001 -1.56633 D15 2.57044 -0.00000 0.00000 -0.00001 -0.00001 2.57043 D16 0.53114 -0.00000 0.00000 -0.00001 -0.00001 0.53113 D17 1.54006 0.00000 0.00000 -0.00001 -0.00001 1.54005 D18 -0.60636 -0.00000 0.00000 -0.00001 -0.00001 -0.60638 D19 -2.64567 -0.00000 0.00000 -0.00001 -0.00001 -2.64568 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 -0.00000 0.00000 -0.00000 -0.00000 0.91814 D31 3.03379 -0.00000 0.00000 -0.00000 -0.00000 3.03379 D32 -1.13545 0.00000 0.00000 0.00000 0.00000 -1.13545 D33 3.04830 -0.00000 0.00000 0.00000 0.00000 3.04830 D34 -1.11923 -0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 0.00000 0.00000 0.00000 0.00000 0.99471 D36 -1.14767 -0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08192 0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 -0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 -0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 0.00000 0.00000 0.00001 0.00001 2.36133 D64 -0.80828 0.00000 0.00000 0.00000 0.00000 -0.80828 D65 -1.77116 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34241 0.00000 0.00000 0.00001 0.00001 1.34242 D67 0.30103 0.00000 0.00000 0.00001 0.00001 0.30104 D68 -2.86858 0.00000 0.00000 0.00000 0.00000 -2.86857 D69 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 0.00000 0.00000 0.00000 0.00000 3.10316 D72 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02291 D73 2.86903 0.00000 0.00000 0.00002 0.00002 2.86905 D74 -0.27415 0.00000 0.00000 0.00002 0.00002 -0.27413 D75 -0.28888 0.00000 0.00000 0.00002 0.00002 -0.28885 D76 2.85113 0.00000 0.00000 0.00002 0.00002 2.85115 D77 3.12941 0.00000 0.00000 0.00000 0.00000 3.12941 D78 -0.03135 0.00000 0.00000 0.00000 0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 0.00000 0.00000 -0.01061 D80 3.11182 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D82 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D83 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D84 3.14088 0.00000 0.00000 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0.01256 D103 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.276267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964722 7.977460 6.695196 2 9 0 -2.003126 10.812779 2.790488 3 9 0 2.382330 9.359608 -0.049474 4 8 0 1.084525 8.430852 4.470816 5 7 0 1.112619 11.208231 5.094551 6 7 0 2.114127 10.936096 5.958484 7 7 0 2.699047 12.629209 4.575604 8 7 0 -0.487529 7.380563 6.491538 9 7 0 3.764028 4.202914 11.977357 10 6 0 3.038418 11.812921 5.606696 11 6 0 1.479367 12.215156 4.279697 12 6 0 -0.110885 10.438688 5.110347 13 6 0 -0.054233 9.196520 4.177880 14 6 0 -1.351270 8.341298 4.376554 15 6 0 -1.364437 7.115307 3.453922 16 6 0 -1.472846 7.893722 5.807508 17 6 0 -2.182971 7.278220 8.052155 18 6 0 -0.862871 7.032149 7.771471 19 6 0 2.980639 4.685587 11.266071 20 6 0 0.124824 6.437177 8.682567 21 6 0 -0.109526 6.367879 10.064134 22 6 0 0.820622 5.792438 10.914125 23 6 0 2.016766 5.277917 10.392553 24 6 0 2.266471 5.349287 9.015135 25 6 0 1.326695 5.924106 8.173678 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183165 9.291826 1.968383 28 6 0 1.294972 9.718856 0.653791 29 6 0 0.327562 10.500705 0.041344 30 6 0 -0.791198 10.863463 0.784798 31 6 0 -0.900687 10.436259 2.098350 32 1 0 3.989782 11.868464 6.118716 33 1 0 0.834752 12.611509 3.507620 34 1 0 0.911035 7.992842 5.326938 35 1 0 -2.211547 8.973732 4.140465 36 1 0 -2.733157 7.070292 8.958600 37 1 0 -1.019408 6.782766 10.485353 38 1 0 0.631870 5.746136 11.981242 39 1 0 3.191870 4.952059 8.611908 40 1 0 1.515567 5.973004 7.107185 41 1 0 1.958829 8.682238 2.414584 42 1 0 0.449146 10.815767 -0.988879 43 1 0 -1.580376 11.473016 0.358547 44 1 0 -0.939870 11.090009 4.828559 45 1 0 -0.258177 10.114525 6.141990 46 1 0 -0.481620 6.497547 3.633673 47 1 0 -2.257032 6.511276 3.636148 48 1 0 -1.367292 7.422579 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920411 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642179 4.246252 4.793736 0.000000 5 N 5.442854 3.895247 5.611646 2.846695 0.000000 6 N 5.923764 5.196457 6.217138 3.090224 1.350354 7 N 7.629530 5.347568 5.672913 4.499318 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377567 9 N 9.350107 12.702320 13.158467 9.022381 10.172387 10 C 7.206475 5.860757 6.200117 4.067716 2.082461 11 C 6.598685 4.038832 5.264145 3.809644 1.346250 12 C 4.088249 3.016996 5.831320 2.422687 1.445478 13 C 4.036575 2.887098 4.882004 1.403149 2.499762 14 C 2.848106 3.008112 5.879323 2.439262 3.847801 15 C 3.716191 3.810428 5.599012 2.960092 5.057618 16 C 1.738015 4.231371 7.163479 2.935200 4.263673 17 C 1.715054 6.341182 9.529456 4.983079 5.920585 18 C 2.543572 6.356377 8.781547 4.079588 5.339300 19 C 8.190033 11.585158 12.257487 7.987349 9.171807 20 C 3.983391 7.641377 9.480795 4.757584 6.050831 21 C 4.700280 8.732054 10.837197 6.080034 7.044104 22 C 6.074744 9.958456 11.634610 6.967576 7.955094 23 C 6.765589 10.226710 11.217386 6.773259 8.003433 24 C 6.297205 9.318016 9.912781 5.616393 7.143499 25 C 4.981810 7.997847 8.974256 4.478126 6.119545 26 C 5.266010 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648240 3.667494 28 C 7.594474 4.079165 1.343870 4.033971 4.687413 29 C 7.840896 3.617635 2.352110 4.947474 5.162539 30 C 6.927195 2.343956 3.609552 4.798193 4.724125 31 C 5.606864 1.355061 4.068234 3.686640 3.691417 32 H 7.989830 6.935886 6.850171 4.793044 3.124562 33 H 6.787567 3.435587 5.061894 4.297444 2.136527 34 H 4.110214 4.783090 5.739212 0.977187 3.230072 35 H 2.843674 2.290845 6.229622 3.356775 4.117444 36 H 2.449403 7.251535 10.609174 6.046985 6.844225 37 H 4.424571 8.741834 11.366377 6.581594 7.293218 38 H 6.771748 10.820538 12.683037 7.988686 8.802961 39 H 7.122532 9.758327 9.751994 5.804442 7.472268 40 H 4.925501 7.378244 7.964806 3.630049 5.623226 41 H 6.562143 4.514155 2.590321 2.248487 3.778749 42 H 8.874429 4.505248 2.596166 5.991643 6.132075 43 H 7.368070 2.555185 4.509547 5.767774 5.454546 44 H 4.155998 2.315406 6.150325 3.361141 2.073026 45 H 3.492631 3.842521 6.773212 2.725881 2.042646 46 H 4.210566 4.652651 5.473497 2.625126 5.183272 47 H 3.465299 4.391188 6.574228 3.943025 5.961785 48 H 4.611162 3.470750 4.882386 3.360706 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432213 0.000000 9 N 9.180673 11.265993 7.633309 0.000000 10 C 1.321701 1.358179 5.732456 9.951083 0.000000 11 C 2.203915 1.321597 5.668705 11.343265 2.086470 12 C 2.432576 3.602784 3.376637 10.052644 3.471741 13 C 3.301281 4.418381 2.972955 10.017338 4.295528 14 C 4.609170 5.901768 2.478350 10.053094 5.730164 15 C 5.742096 6.940691 3.172765 10.364947 6.788751 16 C 4.705869 6.430172 1.304637 8.894602 5.979293 17 C 6.019016 8.034525 2.306626 7.760896 7.335304 18 C 5.233568 7.363960 1.378587 6.863107 6.539273 19 C 8.245616 10.389551 6.487468 1.163013 9.101140 20 C 5.623008 7.863525 2.462836 5.393643 6.844606 21 C 6.532197 8.787281 3.732540 4.832382 7.708878 22 C 7.258702 9.510351 4.877774 3.510083 8.326683 23 C 7.189258 9.399144 5.090238 2.592327 8.164220 24 C 6.370146 8.537788 4.251957 3.511639 7.347920 25 C 5.535989 7.732264 2.870935 4.834363 6.648123 26 C 4.037252 4.386129 4.430074 11.353616 4.670799 27 C 4.414886 4.498180 5.186818 11.521174 4.799500 28 C 5.503858 5.081554 6.536377 12.835303 5.652961 29 C 6.196283 5.542019 7.211426 13.926230 6.328016 30 C 5.934072 5.447006 6.692510 13.798057 6.230420 31 C 4.923370 4.889161 5.367316 12.578113 5.451627 32 H 2.100731 2.150797 6.350321 9.650663 1.081825 33 H 3.232730 2.148603 6.165630 12.289084 3.146427 34 H 3.241762 5.025673 1.920199 8.168917 4.381441 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887764 8.923064 3.350449 7.716746 8.187727 37 H 6.896501 9.106753 4.073183 5.635864 8.097513 38 H 8.087421 10.319564 5.836202 3.491699 9.123168 39 H 6.634070 8.687535 4.891991 3.494972 7.491748 40 H 5.129334 7.219044 2.524408 5.648661 6.218937 41 H 4.202764 4.560319 4.929563 10.713063 4.599595 42 H 7.145103 6.270095 8.284602 14.927878 7.155435 43 H 6.730299 6.118317 7.453595 14.711009 6.999418 44 H 3.259956 3.959146 4.090244 10.984719 4.117629 45 H 2.517236 4.185974 2.765743 9.229127 3.746816 46 H 5.642993 6.971453 2.991178 9.638876 6.673582 47 H 6.639225 7.929338 3.469878 10.543125 7.748051 48 H 6.090167 6.953725 4.180075 11.327878 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387397 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897253 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969482 2.522981 1.504239 2.481340 17 C 7.212316 4.789189 4.818859 3.915598 4.673359 18 C 6.673989 4.387661 4.272270 3.671221 4.347380 19 C 10.380638 8.974888 8.933163 8.921609 9.263525 20 C 7.389526 5.369209 5.285663 4.934194 5.478730 21 C 8.377049 6.411824 6.530869 6.146940 6.769663 22 C 9.257478 7.492609 7.598036 7.345314 7.885372 23 C 9.261808 7.685190 7.633259 7.544548 7.934301 24 C 8.377593 6.841140 6.601962 6.599743 6.872365 25 C 7.400251 5.641993 5.346219 5.237601 5.562126 26 C 3.316563 2.517995 1.524987 2.537873 2.998596 27 C 3.738418 3.586335 2.534189 3.623003 3.665289 28 C 4.405985 4.728159 3.809514 4.770663 4.657431 29 C 4.714831 5.088308 4.354032 5.125969 5.096025 30 C 4.381422 4.399277 3.851600 4.424444 4.636971 31 C 3.686110 3.113827 2.564738 3.127635 3.616817 32 H 3.131193 4.458311 5.221129 6.633466 7.639456 33 H 1.081077 2.860789 3.591893 4.875289 5.920097 34 H 4.387214 2.659585 1.923776 2.478442 3.075066 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130629 5.747300 5.878160 4.951789 5.672468 37 H 8.617709 6.563678 6.822169 6.313207 7.047741 38 H 10.093576 8.353498 8.559693 8.276412 8.864257 39 H 8.628633 7.298782 6.943575 7.075683 7.214180 40 H 6.852770 5.155098 4.629919 4.613449 4.790157 41 H 4.023686 3.825700 2.725091 3.862942 3.818324 42 H 5.547751 6.136480 5.437899 6.176760 6.059783 43 H 5.028739 5.080241 4.700942 5.099464 5.349543 44 H 2.723952 1.091256 2.189300 2.815842 4.227072 45 H 3.301492 1.091358 2.177626 2.730558 4.176700 46 H 6.078970 4.224998 2.786266 2.169696 1.092385 47 H 6.849021 4.712089 3.515158 2.172001 1.093063 48 H 5.880952 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029183 2.503015 3.718048 1.403015 22 C 5.979376 4.406812 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801318 24 C 5.544863 4.944254 3.764506 2.453008 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248259 5.758514 10.297914 6.766872 27 C 4.873189 7.238630 6.555016 10.530686 7.372202 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579245 8.992234 8.555867 12.917000 9.551130 30 C 5.874659 8.222255 7.968544 12.737738 9.099772 31 C 4.533179 6.860412 6.616169 11.497044 7.771501 32 H 6.762820 7.931671 7.047679 8.894231 7.142136 33 H 5.733412 7.629117 7.224376 11.296841 8.087425 34 H 2.433857 4.184539 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829293 2.742227 2.729808 4.583454 2.163039 38 H 6.867092 5.070339 4.648683 2.674500 3.408210 39 H 6.186891 5.883304 4.634008 2.675856 3.408422 40 H 3.782714 4.034320 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275430 9.765559 6.905902 42 H 7.643512 10.058955 9.632283 13.934538 10.621398 43 H 6.520283 8.783567 8.671076 13.632539 9.877079 44 H 3.385063 5.144570 5.013271 9.890832 6.134801 45 H 2.553285 3.924052 3.538630 8.137537 4.485990 46 H 2.767200 4.798650 4.189574 8.574610 5.085543 47 H 2.690894 4.482724 4.394985 9.433031 5.580777 48 H 3.436289 5.707281 5.403941 10.242497 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081604 9.037360 7.929030 6.717914 27 C 8.704120 9.612672 9.368724 8.147016 7.061716 28 C 10.087428 10.996192 10.727833 9.484145 8.423173 29 C 10.850235 11.858678 11.716588 10.527364 9.385008 30 C 10.333490 11.441876 11.462632 10.367927 9.136644 31 C 8.979497 10.111670 10.193813 9.151507 7.888623 32 H 7.913728 8.364067 8.098999 7.338850 6.830102 33 H 9.102882 10.067584 10.128229 9.226181 8.169178 34 H 5.111074 6.005549 5.852684 4.735862 3.543497 35 H 6.804323 8.074475 8.403944 7.546632 6.171400 36 H 2.932410 4.252804 5.275471 5.287848 4.290949 37 H 1.085100 2.133144 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255299 9.049236 8.674142 7.400708 6.416701 42 H 11.927485 12.924911 12.753909 11.544062 10.423574 43 H 11.064549 12.225138 12.328826 11.279841 10.015875 44 H 7.099241 8.258190 8.572055 7.795122 6.558482 45 H 5.426110 6.528210 6.829014 6.110344 4.919267 46 H 6.442523 7.429536 7.308344 6.150662 4.920415 47 H 6.778742 7.934585 8.089223 7.123609 5.811803 48 H 7.832750 8.935564 8.935743 7.822569 6.540419 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641970 5.633953 6.461286 7.226138 7.233152 33 H 3.159572 3.675723 4.089447 4.089964 3.621207 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000779 5.057817 4.104750 36 H 7.302342 8.314802 9.602634 10.032606 9.217938 37 H 8.342189 9.147978 10.518393 11.167575 10.526393 38 H 10.059778 10.636409 12.022203 12.855337 12.392438 39 H 8.152404 8.185652 9.468485 10.604070 10.586462 40 H 5.899025 6.126366 7.465009 8.475703 8.319275 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462660 4.491469 5.717443 6.140855 5.435487 46 H 3.324067 3.654134 4.734217 5.439198 5.222370 47 H 4.008189 4.727352 5.639128 5.959722 5.405589 48 H 2.666691 3.192150 3.927894 4.235058 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490859 0.000000 33 H 3.119215 4.162229 0.000000 34 H 4.435809 5.012588 4.964657 0.000000 35 H 2.833297 7.123864 4.786842 3.481434 0.000000 36 H 7.858162 8.734147 8.552675 5.226874 5.206686 37 H 9.148985 8.368024 9.279058 5.639162 6.817561 38 H 11.046155 9.117439 10.907648 7.028897 8.943164 39 H 9.447323 7.395224 9.501418 5.023903 8.084836 40 H 7.130733 6.469564 7.582224 2.759436 5.630024 41 H 3.369485 5.291258 4.230538 3.170953 4.522795 42 H 3.390732 8.010130 4.857148 6.933382 6.064862 43 H 2.136296 8.022630 4.128640 6.557717 4.576867 44 H 2.807661 5.154801 2.684982 3.642344 2.563057 45 H 4.106988 4.595868 3.790690 2.555955 3.020457 46 H 4.248092 7.417252 6.255338 2.653779 3.062839 47 H 4.428317 8.595656 6.840212 3.884644 2.513980 48 H 3.064998 7.890091 5.743613 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313133 0.000000 38 H 4.713085 2.457439 0.000000 39 H 6.301829 4.959450 4.305411 0.000000 40 H 4.762713 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809950 10.094676 7.337674 5.436629 42 H 11.095403 12.250704 13.926902 11.579323 9.493990 43 H 9.730047 11.174316 13.144514 11.550550 9.240082 44 H 6.035830 7.110414 9.065772 8.310200 6.115966 45 H 4.829718 5.526744 7.346556 6.682393 4.607598 46 H 5.809674 6.878670 8.454963 6.376981 4.040939 47 H 5.372867 6.965418 8.864074 7.541875 5.154643 48 H 6.703382 8.112800 9.925000 8.087726 5.702613 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531882 0.000000 45 H 4.567289 7.200093 6.086208 1.772392 0.000000 46 H 3.494974 6.393851 6.057146 4.767437 4.407280 47 H 4.896814 6.873348 5.984931 4.911370 4.822662 48 H 3.556671 5.131635 4.543202 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498857441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000011 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2045 973. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 0.000000048 -0.000000091 2 9 0.000000215 0.000000671 0.000000413 3 9 0.000000102 0.000000817 0.000000156 4 8 0.000000051 0.000000064 -0.000000112 5 7 0.000000091 0.000000042 0.000000461 6 7 0.000000388 -0.000000339 0.000000487 7 7 0.000000279 -0.000000093 0.000000814 8 7 -0.000000152 -0.000000032 -0.000000272 9 7 -0.000000494 -0.000001440 -0.000000803 10 6 0.000000278 -0.000000189 0.000000545 11 6 0.000000524 0.000000153 0.000000657 12 6 0.000000142 -0.000000011 0.000000351 13 6 0.000000094 0.000000348 0.000000126 14 6 0.000000026 0.000000290 -0.000000040 15 6 -0.000000104 0.000000499 -0.000000253 16 6 0.000000006 0.000000104 -0.000000179 17 6 -0.000000165 -0.000000187 -0.000000230 18 6 -0.000000231 -0.000000377 -0.000000168 19 6 -0.000000250 -0.000001338 -0.000000551 20 6 -0.000000200 -0.000000568 -0.000000326 21 6 -0.000000231 -0.000000759 -0.000000408 22 6 -0.000000272 -0.000001007 -0.000000513 23 6 -0.000000403 -0.000000998 -0.000000576 24 6 -0.000000340 -0.000000789 -0.000000611 25 6 -0.000000213 -0.000000603 -0.000000448 26 6 0.000000114 0.000000520 0.000000203 27 6 0.000000140 0.000000542 0.000000102 28 6 0.000000111 0.000000764 0.000000244 29 6 0.000000231 0.000000977 0.000000341 30 6 0.000000271 0.000000926 0.000000383 31 6 0.000000153 0.000000736 0.000000318 32 1 0.000000254 -0.000000434 0.000000613 33 1 0.000000368 0.000000299 0.000000718 34 1 -0.000000095 -0.000000035 0.000000033 35 1 0.000000033 0.000000496 0.000000043 36 1 -0.000000112 -0.000000370 -0.000000288 37 1 -0.000000185 -0.000000757 -0.000000317 38 1 -0.000000281 -0.000001188 -0.000000480 39 1 -0.000000329 -0.000000841 -0.000000611 40 1 -0.000000245 -0.000000413 -0.000000471 41 1 0.000000032 0.000000414 0.000000040 42 1 0.000000250 0.000001133 0.000000423 43 1 0.000000289 0.000001078 0.000000520 44 1 0.000000211 0.000000250 0.000000385 45 1 0.000000101 -0.000000073 0.000000331 46 1 -0.000000168 0.000000410 -0.000000371 47 1 -0.000000170 0.000000560 -0.000000373 48 1 -0.000000072 0.000000703 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000035 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -6.82D-12 DEPred=-7.28D-12 R= 9.37D-01 Trust test= 9.37D-01 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.08614653D-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= 2.25815733D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 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0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.014833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977464 6.695197 2 9 0 -2.003128 10.812770 2.790484 3 9 0 2.382337 9.359617 -0.049471 4 8 0 1.084527 8.430854 4.470818 5 7 0 1.112613 11.208236 5.094552 6 7 0 2.114123 10.936100 5.958482 7 7 0 2.699034 12.629224 4.575611 8 7 0 -0.487528 7.380561 6.491538 9 7 0 3.764023 4.202897 11.977353 10 6 0 3.038409 11.812932 5.606698 11 6 0 1.479356 12.215166 4.279703 12 6 0 -0.110888 10.438688 5.110346 13 6 0 -0.054231 9.196520 4.177880 14 6 0 -1.351267 8.341295 4.376553 15 6 0 -1.364430 7.115303 3.453923 16 6 0 -1.472843 7.893721 5.807507 17 6 0 -2.182968 7.278227 8.052157 18 6 0 -0.862869 7.032151 7.771471 19 6 0 2.980635 4.685575 11.266068 20 6 0 0.124825 6.437177 8.682567 21 6 0 -0.109513 6.367902 10.064137 22 6 0 0.820634 5.792458 10.914128 23 6 0 2.016764 5.277909 10.392551 24 6 0 2.266457 5.349255 9.015129 25 6 0 1.326682 5.924079 8.173674 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183171 9.291830 1.968385 28 6 0 1.294977 9.718861 0.653793 29 6 0 0.327565 10.500705 0.041344 30 6 0 -0.791198 10.863458 0.784796 31 6 0 -0.900687 10.436255 2.098348 32 1 0 3.989774 11.868477 6.118718 33 1 0 0.834738 12.611520 3.507628 34 1 0 0.911037 7.992846 5.326940 35 1 0 -2.211545 8.973727 4.140462 36 1 0 -2.733153 7.070299 8.958603 37 1 0 -1.019383 6.782812 10.485359 38 1 0 0.631892 5.746175 11.981247 39 1 0 3.191845 4.952005 8.611900 40 1 0 1.515545 5.972959 7.107178 41 1 0 1.958837 8.682246 2.414587 42 1 0 0.449149 10.815767 -0.988879 43 1 0 -1.580378 11.473008 0.358543 44 1 0 -0.939874 11.090006 4.828554 45 1 0 -0.258184 10.114526 6.141989 46 1 0 -0.481611 6.497545 3.633675 47 1 0 -2.257023 6.511270 3.636147 48 1 0 -1.367283 7.422573 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246252 4.793738 0.000000 5 N 5.442847 3.895249 5.611645 2.846697 0.000000 6 N 5.923758 5.196458 6.217132 3.090222 1.350354 7 N 7.629522 5.347570 5.672918 4.499325 2.192085 8 N 2.556217 5.270189 7.411989 2.767269 4.377569 9 N 9.350106 12.702323 13.158469 9.022382 10.172398 10 C 7.206469 5.860758 6.200115 4.067719 2.082461 11 C 6.598676 4.038834 5.264150 3.809650 1.346250 12 C 4.088242 3.016996 5.831319 2.422687 1.445478 13 C 4.036573 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847801 15 C 3.716195 3.810426 5.599016 2.960091 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263672 17 C 1.715054 6.341178 9.529458 4.983078 5.920579 18 C 2.543572 6.356375 8.781549 4.079587 5.339299 19 C 8.190032 11.585160 12.257489 7.987350 9.171817 20 C 3.983391 7.641377 9.480796 4.757584 6.050833 21 C 4.700281 8.732047 10.837192 6.080026 7.044089 22 C 6.074745 9.958451 11.634605 6.967569 7.955084 23 C 6.765589 10.226711 11.217388 6.773260 8.003440 24 C 6.297203 9.318023 9.912790 5.616402 7.143524 25 C 4.981808 7.997854 8.974265 4.478136 6.119570 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162539 30 C 6.927192 2.343956 3.609552 4.798194 4.724126 31 C 5.606861 1.355062 4.068234 3.686641 3.691418 32 H 7.989823 6.935887 6.850167 4.793046 3.124563 33 H 6.787558 3.435591 5.061905 4.297452 2.136527 34 H 4.110213 4.783089 5.739215 0.977188 3.230073 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449404 7.251532 10.609176 6.046983 6.844218 37 H 4.424573 8.741819 11.366365 6.581579 7.293187 38 H 6.771749 10.820529 12.683028 7.988675 8.802941 39 H 7.122530 9.758340 9.752009 5.804458 7.472306 40 H 4.925498 7.378257 7.964823 3.630072 5.623268 41 H 6.562145 4.514155 2.590321 2.248489 3.778747 42 H 8.874429 4.505248 2.596165 5.991644 6.132075 43 H 7.368067 2.555185 4.509546 5.767775 5.454547 44 H 4.155992 2.315404 6.150322 3.361141 2.073026 45 H 3.492621 3.842519 6.773213 2.725883 2.042647 46 H 4.210570 4.652650 5.473501 2.625124 5.183273 47 H 3.465306 4.391186 6.574232 3.943024 5.961785 48 H 4.611166 3.470748 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432217 0.000000 9 N 9.180686 11.266010 7.633309 0.000000 10 C 1.321701 1.358179 5.732459 9.951100 0.000000 11 C 2.203915 1.321597 5.668708 11.343279 2.086470 12 C 2.432577 3.602784 3.376639 10.052652 3.471741 13 C 3.301279 4.418384 2.972955 10.017340 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742093 6.940695 3.172763 10.364941 6.788752 16 C 4.705868 6.430172 1.304637 8.894602 5.979293 17 C 6.019012 8.034518 2.306626 7.760896 7.335299 18 C 5.233567 7.363960 1.378587 6.863107 6.539273 19 C 8.245627 10.389566 6.487468 1.163013 9.101155 20 C 5.623011 7.863529 2.462835 5.393642 6.844610 21 C 6.532181 8.787263 3.732538 4.832383 7.708860 22 C 7.258691 9.510339 4.877772 3.510084 8.326671 23 C 7.189267 9.399155 5.090238 2.592328 8.164232 24 C 6.370175 8.537821 4.251958 3.511639 7.347955 25 C 5.536018 7.732295 2.870938 4.834363 6.648156 26 C 4.037250 4.386133 4.430074 11.353619 4.670799 27 C 4.414881 4.498184 5.186819 11.521176 4.799499 28 C 5.503853 5.081559 6.536378 12.835305 5.652960 29 C 6.196280 5.542024 7.211426 13.926232 6.328016 30 C 5.934071 5.447010 6.692510 13.798059 6.230420 31 C 4.923369 4.889165 5.367316 12.578116 5.451627 32 H 2.100731 2.150797 6.350324 9.650683 1.081825 33 H 3.232730 2.148603 6.165633 12.289096 3.146427 34 H 3.241760 5.025677 1.920199 8.168918 4.381442 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887759 8.923055 3.350449 7.716744 8.187721 37 H 6.896468 9.106716 4.073178 5.635865 8.097476 38 H 8.087400 10.319540 5.836200 3.491699 9.123144 39 H 6.634116 8.687588 4.891994 3.494971 7.491802 40 H 5.129383 7.219096 2.524412 5.648661 6.218991 41 H 4.202757 4.560324 4.929565 10.713065 4.599592 42 H 7.145099 6.270100 8.284602 14.927880 7.155434 43 H 6.730299 6.118321 7.453594 14.711012 6.999419 44 H 3.259958 3.959144 4.090246 10.984728 4.117629 45 H 2.517240 4.185974 2.765746 9.229138 3.746818 46 H 5.642990 6.971458 2.991176 9.638868 6.673582 47 H 6.639223 7.929342 3.469876 10.543116 7.748052 48 H 6.090165 6.953730 4.180073 11.327871 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212309 4.789184 4.818858 3.915598 4.673362 18 C 6.673988 4.387660 4.272269 3.671221 4.347379 19 C 10.380649 8.974895 8.933165 8.921608 9.263519 20 C 7.389528 5.369210 5.285663 4.934194 5.478727 21 C 8.377032 6.411813 6.530861 6.146938 6.769664 22 C 9.257467 7.492601 7.598030 7.345312 7.885371 23 C 9.261817 7.685196 7.633260 7.544547 7.934295 24 C 8.377621 6.841157 6.601971 6.599744 6.872356 25 C 7.400277 5.642011 5.346229 5.237602 5.562117 26 C 3.316568 2.517995 1.524988 2.537873 2.998597 27 C 3.738424 3.586334 2.534190 3.623005 3.665292 28 C 4.405991 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399277 3.851600 4.424444 4.636971 31 C 3.686114 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221129 6.633466 7.639457 33 H 1.081077 2.860789 3.591898 4.875292 5.920103 34 H 4.387218 2.659585 1.923776 2.478442 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130621 5.747295 5.878159 4.951790 5.672472 37 H 8.617675 6.563654 6.822154 6.313203 7.047744 38 H 10.093554 8.353484 8.559684 8.276409 8.864258 39 H 8.628676 7.298810 6.943590 7.075685 7.214169 40 H 6.852816 5.155130 4.629938 4.613452 4.790144 41 H 4.023691 3.825699 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059784 43 H 5.028743 5.080241 4.700942 5.099463 5.349542 44 H 2.723949 1.091256 2.189299 2.815841 4.227070 45 H 3.301491 1.091359 2.177626 2.730557 4.176700 46 H 6.078975 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979374 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763791 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297916 6.766872 27 C 4.873190 7.238631 6.555017 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992234 8.555867 12.917002 9.551130 30 C 5.874658 8.222253 7.968544 12.737741 9.099772 31 C 4.533178 6.860410 6.616168 11.497046 7.771501 32 H 6.762820 7.931666 7.047680 8.894249 7.142141 33 H 5.733411 7.629110 7.224374 11.296852 8.087427 34 H 2.433857 4.184538 3.169449 7.105949 3.781331 35 H 2.119229 4.263438 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867091 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034316 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058955 9.632283 13.934540 10.621398 43 H 6.520281 8.783565 8.671075 13.632541 9.877079 44 H 3.385062 5.144567 5.013271 9.890840 6.134804 45 H 2.553283 3.924046 3.538629 8.137546 4.485993 46 H 2.767200 4.798652 4.189573 8.574603 5.085540 47 H 2.690895 4.482728 4.394985 9.433023 5.580774 48 H 3.436289 5.707284 5.403941 10.242491 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039561 9.081598 9.037362 7.929039 6.717923 27 C 8.704113 9.612667 9.368725 8.147025 7.061725 28 C 10.087422 10.996186 10.727835 9.484154 8.423182 29 C 10.850229 11.858673 11.716589 10.527372 9.385016 30 C 10.333483 11.441871 11.462633 10.367935 9.136652 31 C 8.979489 10.111665 10.193814 9.151515 7.888630 32 H 7.913710 8.364055 8.099013 7.338888 6.830138 33 H 9.102866 10.067574 10.128237 9.226206 8.169202 34 H 5.111065 6.005542 5.852685 4.735870 3.543508 35 H 6.804321 8.074474 8.403944 7.546634 6.171402 36 H 2.932414 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255294 9.049231 8.674144 7.400718 6.416712 42 H 11.927479 12.924906 12.753910 11.544069 10.423581 43 H 11.064542 12.225133 12.328827 11.279848 10.015882 44 H 7.099232 8.258185 8.572062 7.795139 6.558500 45 H 5.426098 6.528203 6.829021 6.110365 4.919288 46 H 6.442523 7.429534 7.308337 6.150650 4.920404 47 H 6.778747 7.934587 8.089216 7.123595 5.811789 48 H 7.832750 8.935562 8.935738 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641969 5.633951 6.461284 7.226137 7.233152 33 H 3.159581 3.675733 4.089459 4.089974 3.621216 34 H 3.196343 3.611276 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000779 5.057816 4.104749 36 H 7.302341 8.314803 9.602634 10.032606 9.217937 37 H 8.342175 9.147965 10.518381 11.167562 10.526379 38 H 10.059769 10.636400 12.022194 12.855328 12.392429 39 H 8.152419 8.185668 9.468500 10.604084 10.586476 40 H 5.899042 6.126384 7.465026 8.475718 8.319289 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929830 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654137 4.734220 5.439200 5.222371 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666692 3.192153 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490859 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012589 4.964662 0.000000 35 H 2.833296 7.123864 4.786842 3.481434 0.000000 36 H 7.858160 8.734140 8.552666 5.226872 5.206688 37 H 9.148971 8.367986 9.279026 5.639147 6.817556 38 H 11.046146 9.117413 10.907627 7.028887 8.943162 39 H 9.447337 7.395284 9.501458 5.023918 8.084840 40 H 7.130748 6.469622 7.582266 2.759460 5.630028 41 H 3.369485 5.291254 4.230547 3.170956 4.522797 42 H 3.390732 8.010128 4.857158 6.933383 6.064861 43 H 2.136295 8.022630 4.128648 6.557717 4.576864 44 H 2.807659 5.154801 2.684976 3.642344 2.563056 45 H 4.106988 4.595871 3.790687 2.555956 3.020456 46 H 4.248092 7.417253 6.255346 2.653779 3.062839 47 H 4.428316 8.595657 6.840217 3.884644 2.513980 48 H 3.064998 7.890091 5.743620 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313145 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809938 10.094667 7.337690 5.436650 42 H 11.095403 12.250691 13.926893 11.579337 9.494005 43 H 9.730044 11.174303 13.144505 11.550562 9.240095 44 H 6.035827 7.110393 9.065760 8.310227 6.115994 45 H 4.829711 5.526717 7.346542 6.682424 4.607634 46 H 5.809677 6.878673 8.454964 6.376966 4.040921 47 H 5.372872 6.965428 8.864079 7.541856 5.154620 48 H 6.703385 8.112802 9.925000 8.087716 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987246 4.531879 0.000000 45 H 4.567289 7.200093 6.086206 1.772392 0.000000 46 H 3.494979 6.393853 6.057145 4.767435 4.407279 47 H 4.896818 6.873349 5.984930 4.911369 4.822661 48 H 3.556675 5.131636 4.543201 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496287379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000010 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2849 2420. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 0.000000080 -0.000000139 2 9 0.000000226 0.000000697 0.000000373 3 9 0.000000118 0.000000789 0.000000176 4 8 -0.000000041 0.000000149 0.000000064 5 7 0.000000313 -0.000000039 0.000000456 6 7 0.000000120 -0.000000197 0.000000477 7 7 0.000000397 -0.000000078 0.000000721 8 7 -0.000000028 -0.000000188 -0.000000179 9 7 -0.000000349 -0.000001507 -0.000000673 10 6 0.000000311 -0.000000279 0.000000611 11 6 0.000000258 0.000000143 0.000000662 12 6 0.000000165 0.000000172 0.000000322 13 6 0.000000045 0.000000185 0.000000120 14 6 -0.000000030 0.000000396 -0.000000045 15 6 -0.000000117 0.000000515 -0.000000270 16 6 -0.000000168 0.000000116 -0.000000112 17 6 -0.000000118 -0.000000278 -0.000000263 18 6 -0.000000127 -0.000000243 -0.000000316 19 6 -0.000000652 -0.000001120 -0.000000907 20 6 -0.000000208 -0.000000547 -0.000000414 21 6 -0.000000201 -0.000000818 -0.000000324 22 6 -0.000000191 -0.000001071 -0.000000490 23 6 -0.000000222 -0.000001075 -0.000000525 24 6 -0.000000282 -0.000000834 -0.000000387 25 6 -0.000000239 -0.000000570 -0.000000452 26 6 0.000000129 0.000000504 0.000000208 27 6 0.000000069 0.000000549 0.000000164 28 6 0.000000163 0.000000783 0.000000195 29 6 0.000000201 0.000000957 0.000000370 30 6 0.000000227 0.000000941 0.000000418 31 6 0.000000212 0.000000700 0.000000343 32 1 0.000000310 -0.000000458 0.000000630 33 1 0.000000381 0.000000296 0.000000752 34 1 -0.000000001 -0.000000023 -0.000000197 35 1 0.000000063 0.000000432 0.000000080 36 1 -0.000000183 -0.000000335 -0.000000282 37 1 -0.000000206 -0.000000789 -0.000000326 38 1 -0.000000312 -0.000001187 -0.000000533 39 1 -0.000000372 -0.000000780 -0.000000624 40 1 -0.000000234 -0.000000380 -0.000000446 41 1 0.000000042 0.000000383 0.000000043 42 1 0.000000249 0.000001147 0.000000404 43 1 0.000000308 0.000001082 0.000000509 44 1 0.000000252 0.000000211 0.000000501 45 1 0.000000167 -0.000000066 0.000000253 46 1 -0.000000163 0.000000387 -0.000000363 47 1 -0.000000162 0.000000554 -0.000000380 48 1 -0.000000079 0.000000694 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001507 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000036 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 3.32D-11 DEPred=-6.01D-12 R=-5.52D+00 Trust test=-5.52D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.03744271D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.751064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964722 7.977460 6.695196 2 9 0 -2.003125 10.812779 2.790488 3 9 0 2.382330 9.359608 -0.049474 4 8 0 1.084525 8.430852 4.470816 5 7 0 1.112619 11.208232 5.094550 6 7 0 2.114128 10.936096 5.958482 7 7 0 2.699046 12.629211 4.575603 8 7 0 -0.487529 7.380563 6.491538 9 7 0 3.764027 4.202913 11.977357 10 6 0 3.038418 11.812923 5.606694 11 6 0 1.479366 12.215157 4.279697 12 6 0 -0.110885 10.438688 5.110348 13 6 0 -0.054232 9.196520 4.177881 14 6 0 -1.351270 8.341298 4.376554 15 6 0 -1.364437 7.115307 3.453923 16 6 0 -1.472846 7.893722 5.807508 17 6 0 -2.182971 7.278220 8.052156 18 6 0 -0.862871 7.032149 7.771471 19 6 0 2.980639 4.685587 11.266071 20 6 0 0.124824 6.437177 8.682567 21 6 0 -0.109526 6.367879 10.064134 22 6 0 0.820622 5.792438 10.914126 23 6 0 2.016765 5.277916 10.392553 24 6 0 2.266470 5.349286 9.015135 25 6 0 1.326694 5.924105 8.173679 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183166 9.291826 1.968383 28 6 0 1.294973 9.718856 0.653791 29 6 0 0.327562 10.500705 0.041345 30 6 0 -0.791198 10.863463 0.784798 31 6 0 -0.900687 10.436259 2.098351 32 1 0 3.989783 11.868466 6.118713 33 1 0 0.834750 12.611510 3.507621 34 1 0 0.911036 7.992842 5.326938 35 1 0 -2.211547 8.973732 4.140465 36 1 0 -2.733158 7.070292 8.958600 37 1 0 -1.019407 6.782766 10.485354 38 1 0 0.631870 5.746136 11.981243 39 1 0 3.191869 4.952058 8.611908 40 1 0 1.515566 5.973004 7.107185 41 1 0 1.958830 8.682238 2.414584 42 1 0 0.449147 10.815766 -0.988879 43 1 0 -1.580375 11.473016 0.358547 44 1 0 -0.939870 11.090008 4.828560 45 1 0 -0.258176 10.114525 6.141990 46 1 0 -0.481620 6.497547 3.633673 47 1 0 -2.257032 6.511276 3.636148 48 1 0 -1.367291 7.422579 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920411 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642179 4.246252 4.793736 0.000000 5 N 5.442854 3.895247 5.611645 2.846695 0.000000 6 N 5.923765 5.196457 6.217137 3.090224 1.350354 7 N 7.629530 5.347567 5.672913 4.499320 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377568 9 N 9.350107 12.702320 13.158467 9.022381 10.172388 10 C 7.206476 5.860756 6.200116 4.067717 2.082461 11 C 6.598684 4.038831 5.264145 3.809645 1.346250 12 C 4.088249 3.016996 5.831320 2.422687 1.445478 13 C 4.036575 2.887098 4.882004 1.403149 2.499762 14 C 2.848106 3.008112 5.879323 2.439262 3.847801 15 C 3.716191 3.810428 5.599012 2.960092 5.057618 16 C 1.738015 4.231370 7.163479 2.935200 4.263674 17 C 1.715054 6.341182 9.529457 4.983079 5.920585 18 C 2.543572 6.356377 8.781547 4.079588 5.339301 19 C 8.190033 11.585158 12.257487 7.987349 9.171808 20 C 3.983391 7.641377 9.480795 4.757584 6.050832 21 C 4.700280 8.732054 10.837198 6.080035 7.044105 22 C 6.074744 9.958457 11.634610 6.967576 7.955095 23 C 6.765589 10.226710 11.217386 6.773259 8.003434 24 C 6.297205 9.318016 9.912781 5.616393 7.143501 25 C 4.981810 7.997847 8.974256 4.478126 6.119546 26 C 5.266010 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667494 28 C 7.594474 4.079165 1.343870 4.033971 4.687412 29 C 7.840896 3.617635 2.352110 4.947474 5.162538 30 C 6.927195 2.343956 3.609552 4.798193 4.724124 31 C 5.606864 1.355061 4.068234 3.686640 3.691416 32 H 7.989831 6.935885 6.850168 4.793045 3.124562 33 H 6.787566 3.435586 5.061897 4.297446 2.136527 34 H 4.110215 4.783090 5.739212 0.977188 3.230073 35 H 2.843674 2.290845 6.229622 3.356775 4.117444 36 H 2.449403 7.251535 10.609174 6.046985 6.844226 37 H 4.424572 8.741834 11.366377 6.581594 7.293219 38 H 6.771748 10.820538 12.683037 7.988686 8.802962 39 H 7.122532 9.758327 9.751994 5.804442 7.472269 40 H 4.925501 7.378244 7.964806 3.630049 5.623227 41 H 6.562143 4.514155 2.590321 2.248487 3.778749 42 H 8.874429 4.505248 2.596166 5.991643 6.132074 43 H 7.368070 2.555185 4.509547 5.767774 5.454545 44 H 4.155998 2.315406 6.150326 3.361141 2.073026 45 H 3.492631 3.842521 6.773212 2.725881 2.042647 46 H 4.210566 4.652651 5.473497 2.625126 5.183273 47 H 3.465299 4.391188 6.574229 3.943025 5.961785 48 H 4.611162 3.470750 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432214 0.000000 9 N 9.180674 11.265995 7.633308 0.000000 10 C 1.321701 1.358178 5.732457 9.951086 0.000000 11 C 2.203915 1.321597 5.668706 11.343267 2.086470 12 C 2.432576 3.602784 3.376637 10.052644 3.471741 13 C 3.301281 4.418381 2.972955 10.017337 4.295528 14 C 4.609171 5.901768 2.478350 10.053094 5.730164 15 C 5.742096 6.940691 3.172765 10.364947 6.788752 16 C 4.705870 6.430173 1.304637 8.894602 5.979294 17 C 6.019018 8.034526 2.306626 7.760896 7.335306 18 C 5.233570 7.363961 1.378587 6.863107 6.539275 19 C 8.245617 10.389554 6.487468 1.163013 9.101143 20 C 5.623010 7.863527 2.462836 5.393642 6.844609 21 C 6.532199 8.787283 3.732540 4.832382 7.708880 22 C 7.258704 9.510353 4.877774 3.510083 8.326686 23 C 7.189260 9.399146 5.090238 2.592327 8.164223 24 C 6.370148 8.537791 4.251957 3.511639 7.347923 25 C 5.535991 7.732266 2.870935 4.834363 6.648126 26 C 4.037252 4.386128 4.430074 11.353616 4.670799 27 C 4.414885 4.498180 5.186818 11.521173 4.799499 28 C 5.503856 5.081554 6.536377 12.835303 5.652960 29 C 6.196281 5.542018 7.211426 13.926229 6.328014 30 C 5.934071 5.447005 6.692510 13.798057 6.230418 31 C 4.923369 4.889160 5.367316 12.578113 5.451625 32 H 2.100731 2.150797 6.350323 9.650667 1.081825 33 H 3.232730 2.148603 6.165630 12.289085 3.146427 34 H 3.241763 5.025674 1.920199 8.168917 4.381442 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887766 8.923064 3.350449 7.716746 8.187729 37 H 6.896503 9.106754 4.073183 5.635864 8.097515 38 H 8.087423 10.319566 5.836202 3.491699 9.123171 39 H 6.634072 8.687538 4.891991 3.494971 7.491751 40 H 5.129336 7.219046 2.524408 5.648661 6.218939 41 H 4.202763 4.560320 4.929563 10.713063 4.599594 42 H 7.145101 6.270094 8.284602 14.927878 7.155433 43 H 6.730298 6.118316 7.453595 14.711009 6.999416 44 H 3.259956 3.959146 4.090244 10.984718 4.117629 45 H 2.517237 4.185974 2.765743 9.229127 3.746816 46 H 5.642993 6.971454 2.991178 9.638876 6.673582 47 H 6.639225 7.929339 3.469878 10.543124 7.748052 48 H 6.090167 6.953725 4.180075 11.327877 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387398 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897253 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969482 2.522981 1.504239 2.481340 17 C 7.212316 4.789189 4.818860 3.915598 4.673359 18 C 6.673990 4.387661 4.272270 3.671221 4.347380 19 C 10.380639 8.974888 8.933163 8.921608 9.263524 20 C 7.389527 5.369209 5.285663 4.934194 5.478730 21 C 8.377050 6.411824 6.530869 6.146940 6.769664 22 C 9.257479 7.492609 7.598035 7.345314 7.885372 23 C 9.261810 7.685190 7.633259 7.544548 7.934300 24 C 8.377595 6.841140 6.601962 6.599743 6.872365 25 C 7.400252 5.641993 5.346219 5.237601 5.562126 26 C 3.316563 2.517995 1.524987 2.537873 2.998596 27 C 3.738419 3.586335 2.534189 3.623003 3.665289 28 C 4.405986 4.728159 3.809514 4.770663 4.657431 29 C 4.714831 5.088308 4.354032 5.125969 5.096025 30 C 4.381422 4.399277 3.851600 4.424444 4.636971 31 C 3.686109 3.113827 2.564738 3.127635 3.616817 32 H 3.131193 4.458311 5.221129 6.633466 7.639457 33 H 1.081077 2.860789 3.591893 4.875289 5.920098 34 H 4.387215 2.659585 1.923776 2.478442 3.075066 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130629 5.747300 5.878160 4.951789 5.672468 37 H 8.617710 6.563678 6.822169 6.313207 7.047741 38 H 10.093577 8.353498 8.559693 8.276412 8.864257 39 H 8.628635 7.298782 6.943575 7.075683 7.214180 40 H 6.852772 5.155098 4.629919 4.613449 4.790157 41 H 4.023687 3.825700 2.725091 3.862943 3.818324 42 H 5.547751 6.136480 5.437899 6.176760 6.059783 43 H 5.028738 5.080241 4.700942 5.099464 5.349543 44 H 2.723952 1.091256 2.189300 2.815842 4.227071 45 H 3.301492 1.091359 2.177626 2.730559 4.176701 46 H 6.078971 4.224998 2.786266 2.169696 1.092385 47 H 6.849021 4.712089 3.515158 2.172001 1.093063 48 H 5.880953 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029183 2.503015 3.718047 1.403015 22 C 5.979376 4.406812 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944254 3.764506 2.453007 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248259 5.758514 10.297914 6.766872 27 C 4.873189 7.238630 6.555016 10.530686 7.372203 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579245 8.992234 8.555867 12.917000 9.551130 30 C 5.874659 8.222255 7.968544 12.737738 9.099772 31 C 4.533179 6.860412 6.616169 11.497044 7.771501 32 H 6.762821 7.931673 7.047682 8.894235 7.142139 33 H 5.733411 7.629116 7.224376 11.296842 8.087426 34 H 2.433857 4.184540 3.169451 7.105948 3.781332 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829293 2.742227 2.729809 4.583454 2.163039 38 H 6.867092 5.070339 4.648683 2.674500 3.408210 39 H 6.186890 5.883304 4.634008 2.675855 3.408422 40 H 3.782714 4.034320 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275431 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934538 10.621398 43 H 6.520283 8.783567 8.671076 13.632539 9.877079 44 H 3.385063 5.144570 5.013270 9.890832 6.134801 45 H 2.553285 3.924053 3.538630 8.137536 4.485990 46 H 2.767200 4.798650 4.189574 8.574609 5.085543 47 H 2.690894 4.482724 4.394985 9.433030 5.580777 48 H 3.436289 5.707281 5.403941 10.242496 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081604 9.037360 7.929030 6.717914 27 C 8.704120 9.612672 9.368724 8.147016 7.061716 28 C 10.087429 10.996192 10.727833 9.484145 8.423173 29 C 10.850235 11.858678 11.716588 10.527364 9.385008 30 C 10.333490 11.441876 11.462632 10.367927 9.136644 31 C 8.979497 10.111670 10.193813 9.151507 7.888623 32 H 7.913731 8.364071 8.099003 7.338853 6.830106 33 H 9.102882 10.067585 10.128230 9.226182 8.169179 34 H 5.111074 6.005549 5.852684 4.735862 3.543498 35 H 6.804323 8.074476 8.403944 7.546632 6.171400 36 H 2.932410 4.252804 5.275472 5.287848 4.290949 37 H 1.085100 2.133144 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255300 9.049236 8.674142 7.400708 6.416702 42 H 11.927485 12.924911 12.753909 11.544062 10.423574 43 H 11.064549 12.225138 12.328826 11.279841 10.015875 44 H 7.099241 8.258190 8.572055 7.795122 6.558482 45 H 5.426110 6.528210 6.829014 6.110344 4.919267 46 H 6.442523 7.429536 7.308343 6.150661 4.920415 47 H 6.778743 7.934585 8.089223 7.123608 5.811802 48 H 7.832750 8.935564 8.935742 7.822568 6.540419 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641969 5.633952 6.461284 7.226136 7.233150 33 H 3.159573 3.675725 4.089449 4.089965 3.621207 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104750 36 H 7.302342 8.314802 9.602634 10.032606 9.217939 37 H 8.342189 9.147978 10.518393 11.167575 10.526393 38 H 10.059778 10.636409 12.022203 12.855337 12.392438 39 H 8.152404 8.185652 9.468485 10.604070 10.586462 40 H 5.899025 6.126366 7.465010 8.475703 8.319275 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990157 4.929834 4.987092 4.052830 45 H 3.462660 4.491469 5.717443 6.140855 5.435488 46 H 3.324067 3.654134 4.734217 5.439198 5.222370 47 H 4.008189 4.727352 5.639128 5.959722 5.405589 48 H 2.666691 3.192150 3.927894 4.235058 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490857 0.000000 33 H 3.119215 4.162229 0.000000 34 H 4.435809 5.012589 4.964658 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858162 8.734149 8.552674 5.226874 5.206687 37 H 9.148985 8.368027 9.279058 5.639162 6.817561 38 H 11.046155 9.117442 10.907648 7.028897 8.943164 39 H 9.447323 7.395227 9.501420 5.023903 8.084836 40 H 7.130733 6.469567 7.582226 2.759436 5.630024 41 H 3.369485 5.291257 4.230540 3.170953 4.522795 42 H 3.390732 8.010128 4.857149 6.933382 6.064862 43 H 2.136296 8.022628 4.128639 6.557717 4.576867 44 H 2.807662 5.154801 2.684981 3.642344 2.563057 45 H 4.106988 4.595869 3.790689 2.555955 3.020458 46 H 4.248092 7.417253 6.255339 2.653779 3.062839 47 H 4.428317 8.595657 6.840212 3.884645 2.513980 48 H 3.064998 7.890091 5.743613 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313134 0.000000 38 H 4.713085 2.457439 0.000000 39 H 6.301829 4.959450 4.305411 0.000000 40 H 4.762713 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809950 10.094676 7.337674 5.436630 42 H 11.095403 12.250704 13.926902 11.579323 9.493990 43 H 9.730047 11.174317 13.144514 11.550549 9.240082 44 H 6.035829 7.110414 9.065772 8.310200 6.115966 45 H 4.829718 5.526744 7.346555 6.682393 4.607598 46 H 5.809674 6.878670 8.454963 6.376981 4.040939 47 H 5.372867 6.965418 8.864074 7.541875 5.154642 48 H 6.703382 8.112800 9.925000 8.087726 5.702612 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494974 6.393851 6.057146 4.767436 4.407280 47 H 4.896814 6.873348 5.984931 4.911370 4.822663 48 H 3.556671 5.131635 4.543202 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498571543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000010 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2867 39. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2781 383. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 0.000000062 -0.000000101 2 9 0.000000220 0.000000671 0.000000412 3 9 0.000000109 0.000000814 0.000000152 4 8 0.000000045 0.000000069 -0.000000086 5 7 0.000000144 0.000000020 0.000000492 6 7 0.000000323 -0.000000299 0.000000438 7 7 0.000000341 -0.000000052 0.000000799 8 7 -0.000000172 -0.000000031 -0.000000269 9 7 -0.000000501 -0.000001435 -0.000000810 10 6 0.000000269 -0.000000232 0.000000575 11 6 0.000000441 0.000000102 0.000000675 12 6 0.000000167 0.000000021 0.000000356 13 6 0.000000086 0.000000346 0.000000117 14 6 0.000000018 0.000000296 -0.000000037 15 6 -0.000000104 0.000000498 -0.000000257 16 6 0.000000040 0.000000075 -0.000000124 17 6 -0.000000158 -0.000000196 -0.000000230 18 6 -0.000000191 -0.000000365 -0.000000226 19 6 -0.000000180 -0.000001381 -0.000000486 20 6 -0.000000203 -0.000000566 -0.000000328 21 6 -0.000000256 -0.000000748 -0.000000423 22 6 -0.000000335 -0.000000979 -0.000000493 23 6 -0.000000388 -0.000001006 -0.000000575 24 6 -0.000000336 -0.000000782 -0.000000675 25 6 -0.000000232 -0.000000588 -0.000000477 26 6 0.000000105 0.000000524 0.000000188 27 6 0.000000120 0.000000547 0.000000121 28 6 0.000000120 0.000000760 0.000000248 29 6 0.000000223 0.000000981 0.000000338 30 6 0.000000260 0.000000926 0.000000398 31 6 0.000000180 0.000000718 0.000000323 32 1 0.000000272 -0.000000431 0.000000618 33 1 0.000000364 0.000000309 0.000000708 34 1 -0.000000092 -0.000000031 0.000000015 35 1 0.000000036 0.000000490 0.000000043 36 1 -0.000000122 -0.000000370 -0.000000276 37 1 -0.000000180 -0.000000762 -0.000000322 38 1 -0.000000284 -0.000001189 -0.000000462 39 1 -0.000000318 -0.000000845 -0.000000617 40 1 -0.000000249 -0.000000412 -0.000000450 41 1 0.000000030 0.000000416 0.000000037 42 1 0.000000251 0.000001135 0.000000416 43 1 0.000000289 0.000001079 0.000000518 44 1 0.000000214 0.000000243 0.000000395 45 1 0.000000111 -0.000000071 0.000000305 46 1 -0.000000173 0.000000411 -0.000000372 47 1 -0.000000169 0.000000559 -0.000000375 48 1 -0.000000072 0.000000699 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000032 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 1.50D-11 DEPred=-5.75D-12 R=-2.61D+00 Trust test=-2.61D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.71970759D-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= 2.25815733D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.01256 D103 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.937367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977464 6.695197 2 9 0 -2.003128 10.812770 2.790485 3 9 0 2.382337 9.359617 -0.049471 4 8 0 1.084527 8.430854 4.470818 5 7 0 1.112614 11.208235 5.094552 6 7 0 2.114123 10.936100 5.958483 7 7 0 2.699035 12.629223 4.575610 8 7 0 -0.487528 7.380561 6.491538 9 7 0 3.764023 4.202899 11.977353 10 6 0 3.038410 11.812931 5.606698 11 6 0 1.479357 12.215165 4.279702 12 6 0 -0.110888 10.438688 5.110346 13 6 0 -0.054231 9.196520 4.177880 14 6 0 -1.351267 8.341295 4.376553 15 6 0 -1.364430 7.115303 3.453923 16 6 0 -1.472844 7.893721 5.807507 17 6 0 -2.182968 7.278226 8.052157 18 6 0 -0.862869 7.032151 7.771471 19 6 0 2.980636 4.685576 11.266068 20 6 0 0.124825 6.437177 8.682567 21 6 0 -0.109514 6.367901 10.064136 22 6 0 0.820633 5.792457 10.914127 23 6 0 2.016764 5.277909 10.392551 24 6 0 2.266458 5.349257 9.015130 25 6 0 1.326683 5.924081 8.173674 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183170 9.291830 1.968384 28 6 0 1.294977 9.718861 0.653793 29 6 0 0.327564 10.500705 0.041344 30 6 0 -0.791198 10.863458 0.784796 31 6 0 -0.900687 10.436255 2.098348 32 1 0 3.989775 11.868476 6.118718 33 1 0 0.834740 12.611519 3.507627 34 1 0 0.911037 7.992845 5.326940 35 1 0 -2.211545 8.973727 4.140462 36 1 0 -2.733153 7.070298 8.958603 37 1 0 -1.019385 6.782809 10.485358 38 1 0 0.631890 5.746172 11.981247 39 1 0 3.191847 4.952009 8.611901 40 1 0 1.515546 5.972962 7.107179 41 1 0 1.958836 8.682245 2.414586 42 1 0 0.449149 10.815766 -0.988879 43 1 0 -1.580378 11.473009 0.358544 44 1 0 -0.939874 11.090007 4.828554 45 1 0 -0.258184 10.114526 6.141989 46 1 0 -0.481612 6.497545 3.633675 47 1 0 -2.257024 6.511270 3.636147 48 1 0 -1.367284 7.422574 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246252 4.793738 0.000000 5 N 5.442847 3.895249 5.611645 2.846696 0.000000 6 N 5.923758 5.196458 6.217133 3.090222 1.350354 7 N 7.629522 5.347570 5.672918 4.499324 2.192085 8 N 2.556217 5.270189 7.411989 2.767269 4.377569 9 N 9.350106 12.702322 13.158469 9.022382 10.172397 10 C 7.206469 5.860758 6.200116 4.067718 2.082461 11 C 6.598677 4.038835 5.264150 3.809650 1.346250 12 C 4.088243 3.016996 5.831319 2.422687 1.445479 13 C 4.036573 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847801 15 C 3.716195 3.810426 5.599015 2.960091 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263672 17 C 1.715054 6.341179 9.529458 4.983078 5.920579 18 C 2.543572 6.356375 8.781549 4.079587 5.339299 19 C 8.190032 11.585160 12.257489 7.987350 9.171816 20 C 3.983391 7.641377 9.480796 4.757584 6.050833 21 C 4.700281 8.732047 10.837192 6.080027 7.044090 22 C 6.074745 9.958451 11.634605 6.967569 7.955085 23 C 6.765589 10.226711 11.217388 6.773260 8.003439 24 C 6.297203 9.318023 9.912789 5.616402 7.143522 25 C 4.981808 7.997854 8.974265 4.478135 6.119568 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162539 30 C 6.927193 2.343956 3.609552 4.798194 4.724126 31 C 5.606862 1.355061 4.068234 3.686641 3.691418 32 H 7.989824 6.935888 6.850167 4.793046 3.124563 33 H 6.787559 3.435591 5.061904 4.297452 2.136527 34 H 4.110213 4.783089 5.739215 0.977188 3.230073 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449403 7.251532 10.609176 6.046983 6.844219 37 H 4.424573 8.741820 11.366366 6.581580 7.293189 38 H 6.771749 10.820529 12.683029 7.988676 8.802943 39 H 7.122530 9.758338 9.752008 5.804457 7.472303 40 H 4.925498 7.378256 7.964822 3.630070 5.623265 41 H 6.562144 4.514155 2.590321 2.248489 3.778747 42 H 8.874429 4.505248 2.596165 5.991644 6.132075 43 H 7.368067 2.555185 4.509546 5.767774 5.454547 44 H 4.155993 2.315404 6.150322 3.361141 2.073026 45 H 3.492622 3.842519 6.773213 2.725883 2.042647 46 H 4.210570 4.652650 5.473501 2.625125 5.183273 47 H 3.465306 4.391186 6.574232 3.943024 5.961785 48 H 4.611166 3.470748 4.882390 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432216 0.000000 9 N 9.180685 11.266008 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951099 0.000000 11 C 2.203915 1.321597 5.668708 11.343278 2.086470 12 C 2.432577 3.602784 3.376639 10.052651 3.471741 13 C 3.301279 4.418384 2.972955 10.017340 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940694 3.172763 10.364941 6.788752 16 C 4.705868 6.430172 1.304637 8.894602 5.979293 17 C 6.019012 8.034519 2.306626 7.760896 7.335299 18 C 5.233567 7.363959 1.378587 6.863107 6.539272 19 C 8.245626 10.389564 6.487468 1.163013 9.101154 20 C 5.623010 7.863528 2.462835 5.393642 6.844610 21 C 6.532182 8.787264 3.732538 4.832382 7.708861 22 C 7.258691 9.510340 4.877772 3.510083 8.326671 23 C 7.189267 9.399154 5.090238 2.592328 8.164230 24 C 6.370173 8.537819 4.251958 3.511639 7.347952 25 C 5.536016 7.732292 2.870937 4.834363 6.648153 26 C 4.037250 4.386132 4.430074 11.353618 4.670799 27 C 4.414882 4.498184 5.186819 11.521175 4.799499 28 C 5.503854 5.081559 6.536378 12.835305 5.652960 29 C 6.196280 5.542024 7.211426 13.926232 6.328016 30 C 5.934071 5.447011 6.692510 13.798059 6.230420 31 C 4.923369 4.889165 5.367315 12.578116 5.451627 32 H 2.100731 2.150797 6.350324 9.650681 1.081825 33 H 3.232730 2.148603 6.165633 12.289095 3.146427 34 H 3.241760 5.025677 1.920199 8.168918 4.381442 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887759 8.923056 3.350449 7.716744 8.187721 37 H 6.896470 9.106718 4.073179 5.635865 8.097478 38 H 8.087401 10.319541 5.836200 3.491699 9.123145 39 H 6.634113 8.687583 4.891994 3.494971 7.491798 40 H 5.129379 7.219092 2.524412 5.648661 6.218987 41 H 4.202758 4.560323 4.929565 10.713065 4.599593 42 H 7.145100 6.270100 8.284602 14.927880 7.155435 43 H 6.730299 6.118321 7.453594 14.711012 6.999419 44 H 3.259958 3.959144 4.090246 10.984727 4.117629 45 H 2.517240 4.185974 2.765745 9.229137 3.746818 46 H 5.642990 6.971458 2.991176 9.638868 6.673582 47 H 6.639223 7.929341 3.469876 10.543117 7.748052 48 H 6.090165 6.953729 4.180073 11.327871 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212310 4.789185 4.818858 3.915598 4.673362 18 C 6.673988 4.387660 4.272269 3.671221 4.347379 19 C 10.380648 8.974895 8.933165 8.921608 9.263519 20 C 7.389528 5.369210 5.285663 4.934194 5.478727 21 C 8.377034 6.411814 6.530862 6.146938 6.769664 22 C 9.257467 7.492602 7.598030 7.345312 7.885371 23 C 9.261816 7.685195 7.633260 7.544547 7.934296 24 C 8.377618 6.841156 6.601970 6.599744 6.872357 25 C 7.400275 5.642010 5.346228 5.237602 5.562118 26 C 3.316568 2.517995 1.524988 2.537873 2.998597 27 C 3.738423 3.586334 2.534190 3.623005 3.665291 28 C 4.405991 4.728158 3.809514 4.770664 4.657433 29 C 4.714837 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399276 3.851600 4.424444 4.636971 31 C 3.686114 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221129 6.633466 7.639457 33 H 1.081077 2.860789 3.591897 4.875292 5.920103 34 H 4.387218 2.659585 1.923776 2.478442 3.075066 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130622 5.747295 5.878159 4.951790 5.672471 37 H 8.617678 6.563656 6.822155 6.313203 7.047744 38 H 10.093556 8.353485 8.559684 8.276409 8.864258 39 H 8.628673 7.298808 6.943589 7.075685 7.214169 40 H 6.852812 5.155128 4.629937 4.613452 4.790145 41 H 4.023690 3.825699 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059784 43 H 5.028744 5.080241 4.700942 5.099463 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227070 45 H 3.301491 1.091359 2.177626 2.730557 4.176700 46 H 6.078974 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297916 6.766872 27 C 4.873190 7.238631 6.555017 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992234 8.555867 12.917002 9.551130 30 C 5.874658 8.222253 7.968544 12.737740 9.099772 31 C 4.533178 6.860410 6.616168 11.497046 7.771501 32 H 6.762820 7.931666 7.047679 8.894247 7.142140 33 H 5.733411 7.629110 7.224375 11.296851 8.087427 34 H 2.433857 4.184538 3.169449 7.105949 3.781331 35 H 2.119229 4.263438 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034316 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765560 6.905904 42 H 7.643512 10.058955 9.632283 13.934539 10.621398 43 H 6.520281 8.783565 8.671075 13.632541 9.877079 44 H 3.385062 5.144567 5.013271 9.890840 6.134804 45 H 2.553283 3.924046 3.538629 8.137545 4.485993 46 H 2.767200 4.798652 4.189573 8.574603 5.085540 47 H 2.690895 4.482728 4.394985 9.433023 5.580775 48 H 3.436289 5.707284 5.403941 10.242492 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081599 9.037361 7.929038 6.717922 27 C 8.704114 9.612667 9.368725 8.147024 7.061724 28 C 10.087423 10.996187 10.727834 9.484153 8.423181 29 C 10.850229 11.858674 11.716589 10.527371 9.385016 30 C 10.333484 11.441871 11.462633 10.367934 9.136651 31 C 8.979490 10.111665 10.193814 9.151514 7.888630 32 H 7.913711 8.364055 8.099011 7.338885 6.830135 33 H 9.102867 10.067574 10.128237 9.226204 8.169200 34 H 5.111066 6.005543 5.852684 4.735870 3.543507 35 H 6.804321 8.074474 8.403944 7.546634 6.171402 36 H 2.932414 4.252806 5.275469 5.287844 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255294 9.049231 8.674144 7.400717 6.416711 42 H 11.927479 12.924907 12.753910 11.544069 10.423581 43 H 11.064543 12.225133 12.328827 11.279847 10.015881 44 H 7.099233 8.258186 8.572062 7.795138 6.558498 45 H 5.426099 6.528204 6.829021 6.110364 4.919287 46 H 6.442523 7.429534 7.308337 6.150651 4.920405 47 H 6.778746 7.934587 8.089217 7.123596 5.811790 48 H 7.832750 8.935562 8.935738 7.822561 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641969 5.633951 6.461284 7.226137 7.233152 33 H 3.159580 3.675732 4.089458 4.089974 3.621216 34 H 3.196343 3.611276 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000779 5.057816 4.104749 36 H 7.302341 8.314803 9.602634 10.032606 9.217937 37 H 8.342176 9.147966 10.518382 11.167563 10.526380 38 H 10.059770 10.636401 12.022194 12.855329 12.392430 39 H 8.152418 8.185666 9.468499 10.604083 10.586475 40 H 5.899041 6.126383 7.465025 8.475717 8.319288 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929830 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654137 4.734220 5.439200 5.222370 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666692 3.192152 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490859 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012589 4.964662 0.000000 35 H 2.833296 7.123864 4.786843 3.481434 0.000000 36 H 7.858160 8.734141 8.552667 5.226872 5.206688 37 H 9.148972 8.367989 9.279028 5.639148 6.817557 38 H 11.046147 9.117414 10.907629 7.028888 8.943162 39 H 9.447336 7.395280 9.501455 5.023917 8.084839 40 H 7.130747 6.469617 7.582262 2.759458 5.630028 41 H 3.369485 5.291254 4.230546 3.170956 4.522797 42 H 3.390732 8.010129 4.857158 6.933383 6.064861 43 H 2.136295 8.022631 4.128647 6.557717 4.576864 44 H 2.807659 5.154801 2.684977 3.642344 2.563056 45 H 4.106987 4.595871 3.790688 2.555956 3.020456 46 H 4.248092 7.417253 6.255345 2.653779 3.062839 47 H 4.428316 8.595657 6.840216 3.884644 2.513980 48 H 3.064998 7.890091 5.743620 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313144 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762706 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809939 10.094667 7.337689 5.436648 42 H 11.095403 12.250692 13.926893 11.579335 9.494004 43 H 9.730045 11.174304 13.144505 11.550561 9.240094 44 H 6.035827 7.110395 9.065761 8.310225 6.115992 45 H 4.829712 5.526719 7.346543 6.682422 4.607631 46 H 5.809677 6.878673 8.454963 6.376967 4.040923 47 H 5.372871 6.965427 8.864079 7.541857 5.154621 48 H 6.703385 8.112802 9.925000 8.087716 5.702602 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987246 4.531879 0.000000 45 H 4.567290 7.200093 6.086206 1.772392 0.000000 46 H 3.494979 6.393853 6.057145 4.767435 4.407279 47 H 4.896818 6.873349 5.984930 4.911369 4.822661 48 H 3.556674 5.131636 4.543201 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496495649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000009 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2469 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3142 1527. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 0.000000098 -0.000000150 2 9 0.000000216 0.000000700 0.000000374 3 9 0.000000123 0.000000789 0.000000172 4 8 -0.000000052 0.000000144 0.000000076 5 7 0.000000418 -0.000000057 0.000000551 6 7 0.000000028 -0.000000151 0.000000347 7 7 0.000000483 0.000000024 0.000000679 8 7 -0.000000121 -0.000000169 -0.000000149 9 7 -0.000000389 -0.000001481 -0.000000711 10 6 0.000000294 -0.000000370 0.000000699 11 6 0.000000123 0.000000037 0.000000677 12 6 0.000000215 0.000000219 0.000000341 13 6 0.000000039 0.000000185 0.000000108 14 6 -0.000000047 0.000000393 -0.000000054 15 6 -0.000000114 0.000000522 -0.000000268 16 6 -0.000000037 0.000000073 -0.000000076 17 6 -0.000000103 -0.000000288 -0.000000221 18 6 -0.000000052 -0.000000234 -0.000000419 19 6 -0.000000479 -0.000001227 -0.000000749 20 6 -0.000000224 -0.000000551 -0.000000403 21 6 -0.000000214 -0.000000802 -0.000000375 22 6 -0.000000273 -0.000001034 -0.000000461 23 6 -0.000000279 -0.000001042 -0.000000580 24 6 -0.000000280 -0.000000822 -0.000000487 25 6 -0.000000287 -0.000000546 -0.000000462 26 6 0.000000123 0.000000505 0.000000207 27 6 0.000000055 0.000000551 0.000000178 28 6 0.000000163 0.000000783 0.000000193 29 6 0.000000198 0.000000962 0.000000367 30 6 0.000000218 0.000000940 0.000000433 31 6 0.000000242 0.000000686 0.000000329 32 1 0.000000329 -0.000000442 0.000000627 33 1 0.000000388 0.000000316 0.000000739 34 1 0.000000003 -0.000000020 -0.000000203 35 1 0.000000061 0.000000432 0.000000079 36 1 -0.000000191 -0.000000338 -0.000000275 37 1 -0.000000195 -0.000000790 -0.000000319 38 1 -0.000000300 -0.000001192 -0.000000504 39 1 -0.000000348 -0.000000799 -0.000000618 40 1 -0.000000232 -0.000000389 -0.000000428 41 1 0.000000045 0.000000383 0.000000042 42 1 0.000000250 0.000001146 0.000000402 43 1 0.000000308 0.000001082 0.000000507 44 1 0.000000249 0.000000204 0.000000500 45 1 0.000000159 -0.000000062 0.000000233 46 1 -0.000000165 0.000000388 -0.000000365 47 1 -0.000000163 0.000000552 -0.000000382 48 1 -0.000000080 0.000000691 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001481 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000032 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -3.77D-11 DEPred=-4.94D-12 R= 7.64D+00 Trust test= 7.64D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.41763745D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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-0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 0.00000 0.00000 -0.00000 -0.00000 -1.56633 D15 2.57044 -0.00000 0.00000 -0.00001 -0.00001 2.57043 D16 0.53114 -0.00000 0.00000 -0.00001 -0.00001 0.53113 D17 1.54006 0.00000 0.00000 -0.00000 -0.00000 1.54005 D18 -0.60637 -0.00000 0.00000 -0.00001 -0.00001 -0.60637 D19 -2.64567 -0.00000 0.00000 -0.00001 -0.00001 -2.64567 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 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0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.403798D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964722 7.977459 6.695196 2 9 0 -2.003126 10.812777 2.790487 3 9 0 2.382331 9.359610 -0.049473 4 8 0 1.084525 8.430852 4.470816 5 7 0 1.112618 11.208231 5.094552 6 7 0 2.114126 10.936095 5.958483 7 7 0 2.699045 12.629211 4.575606 8 7 0 -0.487529 7.380562 6.491538 9 7 0 3.764028 4.202913 11.977357 10 6 0 3.038417 11.812922 5.606696 11 6 0 1.479365 12.215158 4.279699 12 6 0 -0.110885 10.438688 5.110347 13 6 0 -0.054233 9.196519 4.177880 14 6 0 -1.351270 8.341297 4.376554 15 6 0 -1.364437 7.115307 3.453922 16 6 0 -1.472846 7.893721 5.807507 17 6 0 -2.182971 7.278220 8.052155 18 6 0 -0.862871 7.032149 7.771471 19 6 0 2.980639 4.685587 11.266070 20 6 0 0.124824 6.437177 8.682566 21 6 0 -0.109524 6.367884 10.064134 22 6 0 0.820625 5.792443 10.914126 23 6 0 2.016766 5.277916 10.392552 24 6 0 2.266468 5.349281 9.015134 25 6 0 1.326692 5.924101 8.173677 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183166 9.291827 1.968383 28 6 0 1.294974 9.718857 0.653792 29 6 0 0.327563 10.500705 0.041345 30 6 0 -0.791198 10.863463 0.784798 31 6 0 -0.900687 10.436259 2.098350 32 1 0 3.989782 11.868464 6.118716 33 1 0 0.834749 12.611512 3.507623 34 1 0 0.911035 7.992842 5.326938 35 1 0 -2.211547 8.973731 4.140465 36 1 0 -2.733157 7.070292 8.958600 37 1 0 -1.019403 6.782775 10.485354 38 1 0 0.631875 5.746145 11.981243 39 1 0 3.191865 4.952049 8.611907 40 1 0 1.515562 5.972995 7.107184 41 1 0 1.958830 8.682239 2.414584 42 1 0 0.449148 10.815767 -0.988878 43 1 0 -1.580375 11.473016 0.358546 44 1 0 -0.939870 11.090008 4.828559 45 1 0 -0.258179 10.114525 6.141990 46 1 0 -0.481619 6.497546 3.633672 47 1 0 -2.257031 6.511275 3.636147 48 1 0 -1.367291 7.422578 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920411 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642179 4.246252 4.793736 0.000000 5 N 5.442853 3.895248 5.611645 2.846695 0.000000 6 N 5.923763 5.196458 6.217136 3.090223 1.350354 7 N 7.629529 5.347568 5.672914 4.499320 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377567 9 N 9.350107 12.702320 13.158466 9.022381 10.172387 10 C 7.206475 5.860757 6.200116 4.067716 2.082461 11 C 6.598684 4.038832 5.264146 3.809645 1.346250 12 C 4.088248 3.016996 5.831319 2.422687 1.445478 13 C 4.036574 2.887098 4.882004 1.403149 2.499762 14 C 2.848106 3.008112 5.879324 2.439262 3.847801 15 C 3.716191 3.810428 5.599013 2.960092 5.057618 16 C 1.738016 4.231371 7.163479 2.935199 4.263673 17 C 1.715054 6.341182 9.529457 4.983079 5.920584 18 C 2.543572 6.356377 8.781547 4.079588 5.339299 19 C 8.190033 11.585158 12.257487 7.987349 9.171807 20 C 3.983391 7.641377 9.480794 4.757584 6.050830 21 C 4.700280 8.732053 10.837196 6.080032 7.044100 22 C 6.074744 9.958455 11.634608 6.967574 7.955091 23 C 6.765589 10.226710 11.217386 6.773259 8.003432 24 C 6.297204 9.318017 9.912782 5.616395 7.143503 25 C 4.981809 7.997848 8.974257 4.478128 6.119549 26 C 5.266010 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648240 3.667494 28 C 7.594474 4.079165 1.343870 4.033971 4.687412 29 C 7.840896 3.617635 2.352110 4.947474 5.162539 30 C 6.927195 2.343956 3.609552 4.798193 4.724125 31 C 5.606864 1.355061 4.068234 3.686640 3.691417 32 H 7.989829 6.935887 6.850168 4.793044 3.124562 33 H 6.787565 3.435588 5.061898 4.297446 2.136527 34 H 4.110214 4.783090 5.739212 0.977188 3.230072 35 H 2.843674 2.290845 6.229623 3.356775 4.117444 36 H 2.449403 7.251535 10.609174 6.046984 6.844224 37 H 4.424572 8.741831 11.366374 6.581591 7.293211 38 H 6.771748 10.820536 12.683034 7.988683 8.802956 39 H 7.122531 9.758329 9.751996 5.804445 7.472273 40 H 4.925501 7.378247 7.964809 3.630053 5.623233 41 H 6.562143 4.514155 2.590321 2.248487 3.778748 42 H 8.874429 4.505248 2.596166 5.991643 6.132075 43 H 7.368070 2.555185 4.509547 5.767774 5.454546 44 H 4.155998 2.315406 6.150325 3.361141 2.073026 45 H 3.492630 3.842521 6.773212 2.725881 2.042647 46 H 4.210566 4.652651 5.473498 2.625126 5.183272 47 H 3.465300 4.391188 6.574229 3.943025 5.961785 48 H 4.611163 3.470749 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432213 0.000000 9 N 9.180672 11.265993 7.633309 0.000000 10 C 1.321701 1.358179 5.732456 9.951083 0.000000 11 C 2.203915 1.321597 5.668705 11.343266 2.086470 12 C 2.432576 3.602784 3.376637 10.052644 3.471741 13 C 3.301280 4.418382 2.972954 10.017337 4.295528 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742095 6.940692 3.172765 10.364947 6.788751 16 C 4.705869 6.430173 1.304637 8.894602 5.979293 17 C 6.019016 8.034524 2.306626 7.760896 7.335303 18 C 5.233567 7.363960 1.378587 6.863107 6.539272 19 C 8.245615 10.389551 6.487468 1.163013 9.101140 20 C 5.623007 7.863525 2.462836 5.393642 6.844606 21 C 6.532193 8.787276 3.732539 4.832382 7.708873 22 C 7.258698 9.510347 4.877774 3.510083 8.326679 23 C 7.189258 9.399144 5.090238 2.592327 8.164220 24 C 6.370149 8.537793 4.251957 3.511639 7.347925 25 C 5.535993 7.732268 2.870936 4.834363 6.648128 26 C 4.037251 4.386130 4.430074 11.353616 4.670799 27 C 4.414884 4.498181 5.186818 11.521173 4.799499 28 C 5.503856 5.081555 6.536377 12.835302 5.652960 29 C 6.196282 5.542020 7.211426 13.926229 6.328015 30 C 5.934072 5.447007 6.692510 13.798057 6.230419 31 C 4.923369 4.889162 5.367316 12.578113 5.451626 32 H 2.100731 2.150797 6.350321 9.650664 1.081825 33 H 3.232730 2.148603 6.165630 12.289084 3.146427 34 H 3.241761 5.025674 1.920199 8.168916 4.381441 35 H 5.086012 6.137247 3.322344 10.949204 6.145971 36 H 6.887764 8.923062 3.350449 7.716745 8.187726 37 H 6.896494 9.106744 4.073182 5.635864 8.097504 38 H 8.087415 10.319557 5.836202 3.491699 9.123162 39 H 6.634077 8.687543 4.891992 3.494972 7.491756 40 H 5.129342 7.219053 2.524409 5.648661 6.218946 41 H 4.202762 4.560320 4.929563 10.713063 4.599593 42 H 7.145101 6.270096 8.284602 14.927877 7.155434 43 H 6.730299 6.118318 7.453595 14.711009 6.999418 44 H 3.259956 3.959146 4.090244 10.984719 4.117629 45 H 2.517237 4.185974 2.765743 9.229128 3.746816 46 H 5.642992 6.971454 2.991178 9.638876 6.673582 47 H 6.639225 7.929339 3.469878 10.543124 7.748051 48 H 6.090166 6.953726 4.180075 11.327877 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387398 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897254 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969482 2.522981 1.504239 2.481340 17 C 7.212315 4.789188 4.818859 3.915598 4.673360 18 C 6.673988 4.387661 4.272270 3.671221 4.347380 19 C 10.380638 8.974888 8.933163 8.921608 9.263525 20 C 7.389525 5.369208 5.285663 4.934194 5.478730 21 C 8.377044 6.411821 6.530867 6.146940 6.769664 22 C 9.257474 7.492606 7.598034 7.345314 7.885373 23 C 9.261808 7.685190 7.633258 7.544548 7.934301 24 C 8.377597 6.841142 6.601963 6.599744 6.872365 25 C 7.400255 5.641996 5.346220 5.237601 5.562125 26 C 3.316564 2.517995 1.524987 2.537873 2.998596 27 C 3.738419 3.586335 2.534189 3.623004 3.665289 28 C 4.405987 4.728158 3.809514 4.770663 4.657432 29 C 4.714833 5.088307 4.354032 5.125969 5.096025 30 C 4.381424 4.399277 3.851600 4.424444 4.636971 31 C 3.686111 3.113827 2.564738 3.127635 3.616817 32 H 3.131193 4.458311 5.221129 6.633466 7.639456 33 H 1.081077 2.860789 3.591894 4.875290 5.920099 34 H 4.387215 2.659585 1.923776 2.478442 3.075066 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130628 5.747299 5.878160 4.951789 5.672469 37 H 8.617701 6.563673 6.822165 6.313206 7.047742 38 H 10.093570 8.353494 8.559691 8.276411 8.864258 39 H 8.628640 7.298786 6.943578 7.075683 7.214179 40 H 6.852778 5.155104 4.629923 4.613450 4.790156 41 H 4.023687 3.825699 2.725091 3.862943 3.818325 42 H 5.547752 6.136480 5.437900 6.176760 6.059783 43 H 5.028740 5.080241 4.700942 5.099464 5.349543 44 H 2.723951 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730558 4.176700 46 H 6.078971 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406812 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248259 5.758514 10.297914 6.766872 27 C 4.873189 7.238630 6.555016 10.530685 7.372202 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579245 8.992234 8.555867 12.917000 9.551130 30 C 5.874659 8.222255 7.968544 12.737738 9.099772 31 C 4.533179 6.860412 6.616169 11.497044 7.771501 32 H 6.762820 7.931671 7.047679 8.894231 7.142136 33 H 5.733412 7.629115 7.224375 11.296841 8.087425 34 H 2.433857 4.184539 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829292 2.742228 2.729808 4.583454 2.163039 38 H 6.867092 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675855 3.408422 40 H 3.782714 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275430 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520283 8.783567 8.671076 13.632539 9.877079 44 H 3.385063 5.144570 5.013270 9.890832 6.134801 45 H 2.553285 3.924051 3.538630 8.137537 4.485990 46 H 2.767200 4.798650 4.189574 8.574610 5.085543 47 H 2.690894 4.482725 4.394985 9.433031 5.580778 48 H 3.436289 5.707282 5.403941 10.242497 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039567 9.081602 9.037360 7.929032 6.717916 27 C 8.704118 9.612670 9.368724 8.147018 7.061717 28 C 10.087427 10.996190 10.727833 9.484147 8.423174 29 C 10.850234 11.858677 11.716588 10.527365 9.385009 30 C 10.333489 11.441875 11.462632 10.367929 9.136646 31 C 8.979495 10.111669 10.193813 9.151508 7.888624 32 H 7.913723 8.364063 8.098999 7.338855 6.830107 33 H 9.102877 10.067580 10.128229 9.226184 8.169182 34 H 5.111072 6.005547 5.852684 4.735863 3.543499 35 H 6.804322 8.074475 8.403944 7.546632 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255298 9.049234 8.674142 7.400709 6.416703 42 H 11.927484 12.924910 12.753909 11.544063 10.423575 43 H 11.064547 12.225137 12.328826 11.279842 10.015876 44 H 7.099238 8.258188 8.572055 7.795124 6.558485 45 H 5.426106 6.528207 6.829014 6.110347 4.919270 46 H 6.442523 7.429537 7.308344 6.150661 4.920414 47 H 6.778744 7.934587 8.089223 7.123607 5.811801 48 H 7.832751 8.935564 8.935743 7.822568 6.540418 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641969 5.633952 6.461285 7.226137 7.233151 33 H 3.159575 3.675726 4.089451 4.089967 3.621209 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104751 36 H 7.302342 8.314802 9.602634 10.032606 9.217939 37 H 8.342186 9.147975 10.518390 11.167572 10.526390 38 H 10.059776 10.636407 12.022200 12.855335 12.392436 39 H 8.152407 8.185655 9.468487 10.604072 10.586465 40 H 5.899028 6.126369 7.465012 8.475705 8.319277 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462660 4.491469 5.717443 6.140855 5.435487 46 H 3.324067 3.654134 4.734217 5.439198 5.222370 47 H 4.008189 4.727353 5.639128 5.959722 5.405589 48 H 2.666691 3.192151 3.927895 4.235058 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490858 0.000000 33 H 3.119217 4.162229 0.000000 34 H 4.435809 5.012588 4.964658 0.000000 35 H 2.833297 7.123864 4.786842 3.481434 0.000000 36 H 7.858162 8.734146 8.552673 5.226874 5.206687 37 H 9.148982 8.368016 9.279050 5.639159 6.817559 38 H 11.046153 9.117432 10.907642 7.028895 8.943163 39 H 9.447325 7.395233 9.501424 5.023906 8.084837 40 H 7.130736 6.469574 7.582232 2.759440 5.630025 41 H 3.369485 5.291256 4.230541 3.170953 4.522796 42 H 3.390732 8.010129 4.857151 6.933382 6.064862 43 H 2.136296 8.022630 4.128642 6.557717 4.576867 44 H 2.807661 5.154801 2.684980 3.642344 2.563057 45 H 4.106988 4.595869 3.790689 2.555955 3.020457 46 H 4.248092 7.417252 6.255340 2.653779 3.062839 47 H 4.428317 8.595656 6.840213 3.884645 2.513980 48 H 3.064998 7.890091 5.743615 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809947 10.094673 7.337676 5.436633 42 H 11.095404 12.250701 13.926899 11.579325 9.493993 43 H 9.730047 11.174314 13.144512 11.550552 9.240085 44 H 6.035829 7.110409 9.065768 8.310204 6.115971 45 H 4.829717 5.526738 7.346551 6.682398 4.607604 46 H 5.809675 6.878671 8.454964 6.376980 4.040937 47 H 5.372868 6.965420 8.864076 7.541873 5.154639 48 H 6.703383 8.112800 9.925001 8.087725 5.702611 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987249 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494975 6.393851 6.057145 4.767436 4.407280 47 H 4.896814 6.873348 5.984931 4.911370 4.822662 48 H 3.556672 5.131635 4.543201 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498729722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000005 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2458 1407. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 0.000000051 -0.000000088 2 9 0.000000210 0.000000672 0.000000420 3 9 0.000000101 0.000000815 0.000000163 4 8 0.000000046 0.000000080 -0.000000075 5 7 0.000000104 0.000000010 0.000000459 6 7 0.000000351 -0.000000330 0.000000514 7 7 0.000000291 -0.000000129 0.000000835 8 7 -0.000000106 -0.000000058 -0.000000269 9 7 -0.000000475 -0.000001450 -0.000000785 10 6 0.000000290 -0.000000150 0.000000503 11 6 0.000000528 0.000000190 0.000000648 12 6 0.000000144 0.000000008 0.000000345 13 6 0.000000084 0.000000286 0.000000120 14 6 0.000000021 0.000000305 -0.000000041 15 6 -0.000000112 0.000000509 -0.000000260 16 6 -0.000000053 0.000000126 -0.000000180 17 6 -0.000000173 -0.000000195 -0.000000236 18 6 -0.000000238 -0.000000361 -0.000000167 19 6 -0.000000279 -0.000001321 -0.000000576 20 6 -0.000000197 -0.000000567 -0.000000330 21 6 -0.000000237 -0.000000759 -0.000000391 22 6 -0.000000291 -0.000000999 -0.000000506 23 6 -0.000000372 -0.000001017 -0.000000572 24 6 -0.000000323 -0.000000801 -0.000000596 25 6 -0.000000221 -0.000000595 -0.000000463 26 6 0.000000099 0.000000528 0.000000200 27 6 0.000000138 0.000000545 0.000000102 28 6 0.000000123 0.000000771 0.000000231 29 6 0.000000227 0.000000971 0.000000348 30 6 0.000000265 0.000000928 0.000000389 31 6 0.000000173 0.000000729 0.000000312 32 1 0.000000249 -0.000000444 0.000000615 33 1 0.000000363 0.000000297 0.000000724 34 1 -0.000000091 -0.000000030 0.000000002 35 1 0.000000039 0.000000488 0.000000048 36 1 -0.000000116 -0.000000362 -0.000000298 37 1 -0.000000177 -0.000000758 -0.000000321 38 1 -0.000000283 -0.000001181 -0.000000479 39 1 -0.000000334 -0.000000845 -0.000000620 40 1 -0.000000247 -0.000000417 -0.000000470 41 1 0.000000032 0.000000412 0.000000041 42 1 0.000000249 0.000001135 0.000000420 43 1 0.000000291 0.000001077 0.000000518 44 1 0.000000206 0.000000251 0.000000399 45 1 0.000000112 -0.000000079 0.000000323 46 1 -0.000000163 0.000000402 -0.000000369 47 1 -0.000000166 0.000000561 -0.000000374 48 1 -0.000000072 0.000000700 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001450 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000036 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 4.41D-11 DEPred=-3.40D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.49805019D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 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0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.555524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695198 2 9 0 -2.003130 10.812767 2.790482 3 9 0 2.382341 9.359621 -0.049469 4 8 0 1.084527 8.430855 4.470819 5 7 0 1.112611 11.208237 5.094552 6 7 0 2.114120 10.936102 5.958483 7 7 0 2.699030 12.629227 4.575613 8 7 0 -0.487527 7.380560 6.491537 9 7 0 3.764022 4.202893 11.977351 10 6 0 3.038406 11.812936 5.606700 11 6 0 1.479353 12.215168 4.279704 12 6 0 -0.110890 10.438689 5.110345 13 6 0 -0.054231 9.196520 4.177880 14 6 0 -1.351266 8.341294 4.376552 15 6 0 -1.364427 7.115302 3.453923 16 6 0 -1.472843 7.893720 5.807507 17 6 0 -2.182966 7.278229 8.052158 18 6 0 -0.862868 7.032151 7.771471 19 6 0 2.980635 4.685571 11.266066 20 6 0 0.124826 6.437177 8.682566 21 6 0 -0.109508 6.367911 10.064138 22 6 0 0.820639 5.792465 10.914128 23 6 0 2.016763 5.277906 10.392549 24 6 0 2.266452 5.349244 9.015127 25 6 0 1.326678 5.924069 8.173672 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183172 9.291832 1.968386 28 6 0 1.294980 9.718863 0.653794 29 6 0 0.327566 10.500705 0.041344 30 6 0 -0.791198 10.863457 0.784795 31 6 0 -0.900687 10.436253 2.098347 32 1 0 3.989770 11.868482 6.118721 33 1 0 0.834736 12.611521 3.507629 34 1 0 0.911038 7.992846 5.326941 35 1 0 -2.211545 8.973725 4.140461 36 1 0 -2.733151 7.070303 8.958604 37 1 0 -1.019374 6.782829 10.485361 38 1 0 0.631900 5.746189 11.981249 39 1 0 3.191837 4.951987 8.611896 40 1 0 1.515537 5.972942 7.107175 41 1 0 1.958839 8.682249 2.414588 42 1 0 0.449151 10.815767 -0.988879 43 1 0 -1.580378 11.473005 0.358542 44 1 0 -0.939876 11.090006 4.828552 45 1 0 -0.258187 10.114527 6.141988 46 1 0 -0.481608 6.497544 3.633676 47 1 0 -2.257021 6.511267 3.636147 48 1 0 -1.367280 7.422572 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642177 4.246252 4.793738 0.000000 5 N 5.442844 3.895250 5.611644 2.846697 0.000000 6 N 5.923754 5.196459 6.217132 3.090222 1.350354 7 N 7.629518 5.347572 5.672918 4.499325 2.192085 8 N 2.556217 5.270190 7.411989 2.767269 4.377570 9 N 9.350106 12.702324 13.158468 9.022382 10.172401 10 C 7.206465 5.860759 6.200115 4.067719 2.082461 11 C 6.598673 4.038836 5.264150 3.809651 1.346250 12 C 4.088239 3.016997 5.831318 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716197 3.810426 5.599017 2.960091 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263671 17 C 1.715054 6.341177 9.529458 4.983077 5.920576 18 C 2.543572 6.356375 8.781548 4.079587 5.339297 19 C 8.190032 11.585161 12.257489 7.987350 9.171819 20 C 3.983391 7.641377 9.480796 4.757583 6.050833 21 C 4.700281 8.732045 10.837189 6.080023 7.044083 22 C 6.074745 9.958450 11.634602 6.967566 7.955079 23 C 6.765588 10.226712 11.217387 6.773260 8.003442 24 C 6.297203 9.318026 9.912792 5.616405 7.143532 25 C 4.981807 7.997857 8.974267 4.478140 6.119578 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162539 30 C 6.927192 2.343956 3.609552 4.798194 4.724126 31 C 5.606861 1.355062 4.068234 3.686641 3.691419 32 H 7.989820 6.935889 6.850166 4.793046 3.124562 33 H 6.787555 3.435593 5.061905 4.297453 2.136527 34 H 4.110212 4.783090 5.739215 0.977188 3.230073 35 H 2.843674 2.290841 6.229624 3.356775 4.117444 36 H 2.449404 7.251531 10.609176 6.046982 6.844215 37 H 4.424574 8.741815 11.366360 6.581573 7.293175 38 H 6.771750 10.820526 12.683024 7.988671 8.802933 39 H 7.122529 9.758344 9.752013 5.804464 7.472319 40 H 4.925497 7.378262 7.964828 3.630080 5.623282 41 H 6.562145 4.514155 2.590321 2.248489 3.778746 42 H 8.874429 4.505248 2.596165 5.991644 6.132075 43 H 7.368066 2.555185 4.509546 5.767774 5.454547 44 H 4.155990 2.315404 6.150321 3.361141 2.073026 45 H 3.492617 3.842519 6.773213 2.725883 2.042647 46 H 4.210572 4.652649 5.473503 2.625125 5.183273 47 H 3.465309 4.391185 6.574234 3.943024 5.961785 48 H 4.611168 3.470748 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432217 0.000000 9 N 9.180689 11.266013 7.633308 0.000000 10 C 1.321700 1.358178 5.732459 9.951104 0.000000 11 C 2.203915 1.321597 5.668709 11.343282 2.086470 12 C 2.432577 3.602784 3.376640 10.052654 3.471741 13 C 3.301279 4.418384 2.972955 10.017341 4.295528 14 C 4.609169 5.901771 2.478349 10.053093 5.730164 15 C 5.742093 6.940695 3.172762 10.364938 6.788752 16 C 4.705867 6.430172 1.304637 8.894602 5.979292 17 C 6.019008 8.034515 2.306626 7.760895 7.335295 18 C 5.233566 7.363958 1.378587 6.863107 6.539271 19 C 8.245630 10.389568 6.487468 1.163013 9.101158 20 C 5.623011 7.863529 2.462835 5.393642 6.844610 21 C 6.532173 8.787256 3.732537 4.832383 7.708852 22 C 7.258685 9.510333 4.877772 3.510083 8.326664 23 C 7.189269 9.399157 5.090238 2.592328 8.164234 24 C 6.370185 8.537831 4.251959 3.511639 7.347965 25 C 5.536027 7.732304 2.870938 4.834363 6.648165 26 C 4.037250 4.386133 4.430075 11.353619 4.670800 27 C 4.414880 4.498185 5.186819 11.521175 4.799499 28 C 5.503853 5.081559 6.536378 12.835305 5.652960 29 C 6.196280 5.542025 7.211426 13.926232 6.328016 30 C 5.934071 5.447012 6.692510 13.798060 6.230421 31 C 4.923369 4.889166 5.367316 12.578116 5.451628 32 H 2.100731 2.150797 6.350324 9.650687 1.081825 33 H 3.232730 2.148603 6.165634 12.289099 3.146427 34 H 3.241760 5.025678 1.920199 8.168918 4.381443 35 H 5.086011 6.137247 3.322344 10.949205 6.145971 36 H 6.887755 8.923051 3.350449 7.716743 8.187716 37 H 6.896454 9.106701 4.073177 5.635865 8.097461 38 H 8.087390 10.319529 5.836199 3.491699 9.123133 39 H 6.634132 8.687604 4.891995 3.494971 7.491820 40 H 5.129400 7.219113 2.524414 5.648661 6.219009 41 H 4.202756 4.560323 4.929565 10.713064 4.599592 42 H 7.145099 6.270101 8.284602 14.927880 7.155435 43 H 6.730300 6.118323 7.453594 14.711012 6.999420 44 H 3.259958 3.959143 4.090248 10.984731 4.117629 45 H 2.517241 4.185974 2.765747 9.229141 3.746818 46 H 5.642989 6.971459 2.991174 9.638865 6.673583 47 H 6.639223 7.929342 3.469875 10.543113 7.748052 48 H 6.090165 6.953731 4.180072 11.327869 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798822 2.544808 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212306 4.789182 4.818857 3.915599 4.673363 18 C 6.673987 4.387660 4.272269 3.671221 4.347379 19 C 10.380652 8.974897 8.933166 8.921607 9.263517 20 C 7.389528 5.369211 5.285663 4.934194 5.478726 21 C 8.377026 6.411808 6.530858 6.146937 6.769664 22 C 9.257462 7.492598 7.598028 7.345311 7.885371 23 C 9.261819 7.685198 7.633261 7.544547 7.934294 24 C 8.377629 6.841164 6.601974 6.599744 6.872353 25 C 7.400286 5.642018 5.346232 5.237603 5.562114 26 C 3.316569 2.517995 1.524988 2.537874 2.998597 27 C 3.738424 3.586334 2.534190 3.623005 3.665293 28 C 4.405991 4.728157 3.809514 4.770665 4.657435 29 C 4.714838 5.088307 4.354032 5.125969 5.096027 30 C 4.381429 4.399277 3.851600 4.424444 4.636971 31 C 3.686116 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221129 6.633466 7.639457 33 H 1.081077 2.860788 3.591898 4.875292 5.920104 34 H 4.387219 2.659586 1.923776 2.478442 3.075065 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130618 5.747293 5.878158 4.951790 5.672473 37 H 8.617663 6.563645 6.822149 6.313201 7.047746 38 H 10.093545 8.353478 8.559680 8.276408 8.864259 39 H 8.628690 7.298819 6.943596 7.075686 7.214164 40 H 6.852830 5.155141 4.629945 4.613453 4.790139 41 H 4.023690 3.825698 2.725091 3.862945 3.818329 42 H 5.547757 6.136479 5.437900 6.176760 6.059785 43 H 5.028745 5.080241 4.700942 5.099462 5.349542 44 H 2.723948 1.091256 2.189299 2.815841 4.227070 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078976 4.224997 2.786266 2.169696 1.092385 47 H 6.849025 4.712088 3.515158 2.172001 1.093063 48 H 5.880958 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402392 26 C 3.865350 6.248257 5.758514 10.297916 6.766872 27 C 4.873190 7.238631 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579246 8.992234 8.555867 12.917002 9.551130 30 C 5.874658 8.222253 7.968543 12.737741 9.099772 31 C 4.533177 6.860410 6.616168 11.497046 7.771501 32 H 6.762819 7.931662 7.047678 8.894252 7.142140 33 H 5.733411 7.629107 7.224374 11.296854 8.087427 34 H 2.433856 4.184537 3.169448 7.105949 3.781330 35 H 2.119229 4.263438 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829289 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058955 9.632283 13.934539 10.621398 43 H 6.520281 8.783564 8.671074 13.632542 9.877078 44 H 3.385062 5.144565 5.013271 9.890843 6.134805 45 H 2.553282 3.924043 3.538629 8.137549 4.485994 46 H 2.767200 4.798653 4.189572 8.574600 5.085538 47 H 2.690895 4.482730 4.394985 9.433021 5.580774 48 H 3.436289 5.707285 5.403940 10.242489 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039559 9.081596 9.037362 7.929042 6.717926 27 C 8.704110 9.612664 9.368725 8.147028 7.061728 28 C 10.087419 10.996184 10.727834 9.484156 8.423184 29 C 10.850226 11.858671 11.716589 10.527374 9.385019 30 C 10.333481 11.441869 11.462633 10.367938 9.136654 31 C 8.979487 10.111663 10.193814 9.151518 7.888633 32 H 7.913701 8.364048 8.099015 7.338900 6.830148 33 H 9.102860 10.067569 10.128239 9.226214 8.169210 34 H 5.111062 6.005540 5.852684 4.735873 3.543511 35 H 6.804320 8.074474 8.403944 7.546634 6.171403 36 H 2.932415 4.252806 5.275469 5.287842 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674144 7.400720 6.416715 42 H 11.927476 12.924904 12.753910 11.544071 10.423584 43 H 11.064540 12.225131 12.328828 11.279850 10.015884 44 H 7.099229 8.258183 8.572064 7.795146 6.558506 45 H 5.426094 6.528200 6.829024 6.110372 4.919296 46 H 6.442523 7.429534 7.308334 6.150646 4.920400 47 H 6.778748 7.934588 8.089214 7.123590 5.811784 48 H 7.832750 8.935562 8.935736 7.822558 6.540409 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641969 5.633951 6.461284 7.226137 7.233153 33 H 3.159582 3.675733 4.089459 4.089975 3.621217 34 H 3.196343 3.611276 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302340 8.314803 9.602634 10.032606 9.217937 37 H 8.342170 9.147960 10.518376 11.167557 10.526374 38 H 10.059765 10.636396 12.022190 12.855324 12.392426 39 H 8.152424 8.185672 9.468504 10.604088 10.586480 40 H 5.899048 6.126390 7.465031 8.475723 8.319294 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987088 4.052826 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654139 4.734221 5.439201 5.222371 47 H 4.008190 4.727356 5.639131 5.959724 5.405589 48 H 2.666692 3.192154 3.927898 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490859 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012590 4.964663 0.000000 35 H 2.833296 7.123864 4.786843 3.481434 0.000000 36 H 7.858160 8.734135 8.552664 5.226871 5.206688 37 H 9.148966 8.367970 9.279015 5.639142 6.817555 38 H 11.046143 9.117400 10.907619 7.028883 8.943161 39 H 9.447341 7.395304 9.501471 5.023923 8.084841 40 H 7.130753 6.469641 7.582279 2.759468 5.630029 41 H 3.369485 5.291253 4.230547 3.170956 4.522797 42 H 3.390732 8.010129 4.857159 6.933383 6.064862 43 H 2.136295 8.022632 4.128649 6.557717 4.576864 44 H 2.807658 5.154801 2.684975 3.642344 2.563056 45 H 4.106987 4.595871 3.790687 2.555957 3.020456 46 H 4.248092 7.417253 6.255347 2.653778 3.062839 47 H 4.428316 8.595657 6.840217 3.884644 2.513980 48 H 3.064998 7.890092 5.743622 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809933 10.094662 7.337695 5.436656 42 H 11.095403 12.250687 13.926889 11.579341 9.494009 43 H 9.730044 11.174298 13.144502 11.550566 9.240099 44 H 6.035825 7.110385 9.065756 8.310236 6.116005 45 H 4.829708 5.526708 7.346536 6.682435 4.607646 46 H 5.809678 6.878675 8.454964 6.376961 4.040915 47 H 5.372874 6.965432 8.864081 7.541849 5.154612 48 H 6.703387 8.112803 9.925000 8.087712 5.702597 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987245 4.531879 0.000000 45 H 4.567289 7.200092 6.086206 1.772392 0.000000 46 H 3.494981 6.393854 6.057145 4.767435 4.407279 47 H 4.896819 6.873350 5.984930 4.911369 4.822661 48 H 3.556676 5.131637 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496107577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000010 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3566. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3595 1033. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3566. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3052 2483. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 0.000000097 -0.000000153 2 9 0.000000243 0.000000695 0.000000362 3 9 0.000000128 0.000000783 0.000000170 4 8 -0.000000068 0.000000165 0.000000081 5 7 0.000000415 -0.000000012 0.000000508 6 7 0.000000006 -0.000000158 0.000000380 7 7 0.000000452 0.000000017 0.000000651 8 7 -0.000000049 -0.000000203 -0.000000098 9 7 -0.000000332 -0.000001517 -0.000000658 10 6 0.000000322 -0.000000375 0.000000704 11 6 0.000000104 0.000000024 0.000000679 12 6 0.000000217 0.000000238 0.000000311 13 6 0.000000058 0.000000182 0.000000109 14 6 -0.000000036 0.000000386 -0.000000059 15 6 -0.000000118 0.000000522 -0.000000272 16 6 -0.000000170 0.000000109 -0.000000101 17 6 -0.000000056 -0.000000294 -0.000000268 18 6 -0.000000054 -0.000000256 -0.000000348 19 6 -0.000000611 -0.000001146 -0.000000868 20 6 -0.000000215 -0.000000540 -0.000000448 21 6 -0.000000198 -0.000000814 -0.000000392 22 6 -0.000000261 -0.000001039 -0.000000455 23 6 -0.000000220 -0.000001072 -0.000000541 24 6 -0.000000283 -0.000000822 -0.000000468 25 6 -0.000000308 -0.000000536 -0.000000431 26 6 0.000000149 0.000000490 0.000000187 27 6 0.000000039 0.000000554 0.000000191 28 6 0.000000164 0.000000779 0.000000203 29 6 0.000000213 0.000000952 0.000000356 30 6 0.000000203 0.000000951 0.000000438 31 6 0.000000212 0.000000687 0.000000369 32 1 0.000000341 -0.000000447 0.000000634 33 1 0.000000403 0.000000309 0.000000767 34 1 0.000000004 -0.000000023 -0.000000215 35 1 0.000000068 0.000000432 0.000000084 36 1 -0.000000204 -0.000000332 -0.000000276 37 1 -0.000000204 -0.000000801 -0.000000317 38 1 -0.000000309 -0.000001195 -0.000000521 39 1 -0.000000359 -0.000000781 -0.000000617 40 1 -0.000000224 -0.000000384 -0.000000420 41 1 0.000000034 0.000000385 0.000000038 42 1 0.000000249 0.000001151 0.000000396 43 1 0.000000308 0.000001086 0.000000502 44 1 0.000000261 0.000000192 0.000000524 45 1 0.000000168 -0.000000065 0.000000230 46 1 -0.000000165 0.000000389 -0.000000363 47 1 -0.000000163 0.000000548 -0.000000383 48 1 -0.000000081 0.000000692 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001517 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000044 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -1.91D-11 DEPred=-7.56D-12 R= 2.53D+00 Trust test= 2.53D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.28954964D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 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-1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11130 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 -0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36132 0.00000 0.00000 0.00001 0.00001 2.36133 D64 -0.80828 0.00000 0.00000 0.00001 0.00001 -0.80828 D65 -1.77117 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34241 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D103 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.445082D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964722 7.977458 6.695195 2 9 0 -2.003125 10.812779 2.790489 3 9 0 2.382330 9.359609 -0.049474 4 8 0 1.084525 8.430851 4.470815 5 7 0 1.112619 11.208231 5.094551 6 7 0 2.114128 10.936094 5.958482 7 7 0 2.699046 12.629210 4.575604 8 7 0 -0.487529 7.380562 6.491538 9 7 0 3.764028 4.202916 11.977358 10 6 0 3.038418 11.812920 5.606694 11 6 0 1.479366 12.215157 4.279699 12 6 0 -0.110885 10.438687 5.110348 13 6 0 -0.054233 9.196519 4.177880 14 6 0 -1.351270 8.341297 4.376553 15 6 0 -1.364437 7.115307 3.453921 16 6 0 -1.472846 7.893721 5.807507 17 6 0 -2.182971 7.278219 8.052155 18 6 0 -0.862871 7.032148 7.771470 19 6 0 2.980639 4.685589 11.266071 20 6 0 0.124824 6.437177 8.682566 21 6 0 -0.109526 6.367881 10.064134 22 6 0 0.820623 5.792441 10.914126 23 6 0 2.016766 5.277918 10.392553 24 6 0 2.266470 5.349285 9.015135 25 6 0 1.326694 5.924104 8.173678 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183166 9.291826 1.968383 28 6 0 1.294973 9.718857 0.653791 29 6 0 0.327562 10.500706 0.041345 30 6 0 -0.791198 10.863464 0.784799 31 6 0 -0.900687 10.436260 2.098351 32 1 0 3.989784 11.868463 6.118713 33 1 0 0.834749 12.611511 3.507623 34 1 0 0.911035 7.992841 5.326937 35 1 0 -2.211547 8.973731 4.140465 36 1 0 -2.733158 7.070291 8.958599 37 1 0 -1.019406 6.782770 10.485353 38 1 0 0.631872 5.746141 11.981243 39 1 0 3.191868 4.952056 8.611909 40 1 0 1.515565 5.973000 7.107185 41 1 0 1.958829 8.682237 2.414583 42 1 0 0.449147 10.815768 -0.988878 43 1 0 -1.580375 11.473018 0.358548 44 1 0 -0.939870 11.090007 4.828561 45 1 0 -0.258176 10.114523 6.141990 46 1 0 -0.481620 6.497546 3.633671 47 1 0 -2.257032 6.511275 3.636146 48 1 0 -1.367292 7.422579 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920411 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246252 4.793736 0.000000 5 N 5.442854 3.895247 5.611645 2.846695 0.000000 6 N 5.923765 5.196457 6.217136 3.090223 1.350354 7 N 7.629530 5.347567 5.672913 4.499320 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377567 9 N 9.350106 12.702319 13.158467 9.022381 10.172386 10 C 7.206476 5.860755 6.200115 4.067716 2.082461 11 C 6.598684 4.038831 5.264146 3.809645 1.346250 12 C 4.088249 3.016996 5.831320 2.422687 1.445478 13 C 4.036575 2.887098 4.882003 1.403149 2.499762 14 C 2.848106 3.008112 5.879323 2.439262 3.847801 15 C 3.716191 3.810428 5.599012 2.960092 5.057618 16 C 1.738015 4.231371 7.163479 2.935200 4.263673 17 C 1.715054 6.341182 9.529457 4.983079 5.920585 18 C 2.543572 6.356377 8.781547 4.079588 5.339300 19 C 8.190033 11.585157 12.257487 7.987349 9.171805 20 C 3.983391 7.641377 9.480795 4.757584 6.050830 21 C 4.700280 8.732053 10.837197 6.080034 7.044102 22 C 6.074744 9.958455 11.634609 6.967575 7.955092 23 C 6.765589 10.226710 11.217387 6.773259 8.003431 24 C 6.297205 9.318016 9.912782 5.616394 7.143500 25 C 4.981810 7.997847 8.974257 4.478127 6.119546 26 C 5.266010 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667494 28 C 7.594474 4.079165 1.343870 4.033971 4.687412 29 C 7.840896 3.617635 2.352110 4.947474 5.162538 30 C 6.927195 2.343956 3.609552 4.798193 4.724124 31 C 5.606864 1.355061 4.068234 3.686640 3.691416 32 H 7.989831 6.935885 6.850167 4.793044 3.124562 33 H 6.787566 3.435586 5.061898 4.297446 2.136527 34 H 4.110215 4.783090 5.739212 0.977187 3.230073 35 H 2.843674 2.290845 6.229622 3.356775 4.117444 36 H 2.449403 7.251535 10.609174 6.046985 6.844225 37 H 4.424572 8.741831 11.366376 6.581593 7.293215 38 H 6.771748 10.820536 12.683036 7.988685 8.802958 39 H 7.122532 9.758328 9.751996 5.804443 7.472269 40 H 4.925501 7.378245 7.964808 3.630051 5.623228 41 H 6.562143 4.514155 2.590321 2.248487 3.778749 42 H 8.874429 4.505248 2.596166 5.991643 6.132074 43 H 7.368070 2.555185 4.509547 5.767774 5.454545 44 H 4.155997 2.315406 6.150326 3.361141 2.073026 45 H 3.492631 3.842521 6.773212 2.725880 2.042646 46 H 4.210566 4.652652 5.473497 2.625126 5.183273 47 H 3.465299 4.391189 6.574228 3.943025 5.961785 48 H 4.611162 3.470750 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432213 0.000000 9 N 9.180671 11.265992 7.633308 0.000000 10 C 1.321701 1.358179 5.732457 9.951082 0.000000 11 C 2.203915 1.321597 5.668705 11.343264 2.086470 12 C 2.432576 3.602784 3.376637 10.052642 3.471741 13 C 3.301280 4.418381 2.972954 10.017337 4.295527 14 C 4.609170 5.901768 2.478350 10.053094 5.730164 15 C 5.742095 6.940691 3.172765 10.364948 6.788751 16 C 4.705870 6.430173 1.304637 8.894602 5.979294 17 C 6.019018 8.034525 2.306626 7.760896 7.335305 18 C 5.233569 7.363960 1.378587 6.863107 6.539273 19 C 8.245614 10.389550 6.487468 1.163013 9.101139 20 C 5.623008 7.863525 2.462836 5.393642 6.844607 21 C 6.532196 8.787279 3.732540 4.832382 7.708876 22 C 7.258700 9.510349 4.877774 3.510083 8.326681 23 C 7.189257 9.399143 5.090238 2.592327 8.164219 24 C 6.370146 8.537790 4.251957 3.511639 7.347922 25 C 5.535990 7.732266 2.870936 4.834363 6.648125 26 C 4.037251 4.386129 4.430074 11.353616 4.670798 27 C 4.414884 4.498180 5.186818 11.521173 4.799499 28 C 5.503856 5.081554 6.536377 12.835303 5.652959 29 C 6.196281 5.542018 7.211426 13.926229 6.328014 30 C 5.934071 5.447005 6.692510 13.798056 6.230417 31 C 4.923368 4.889160 5.367316 12.578112 5.451625 32 H 2.100731 2.150797 6.350322 9.650662 1.081825 33 H 3.232730 2.148603 6.165630 12.289082 3.146427 34 H 3.241762 5.025674 1.920199 8.168916 4.381442 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887766 8.923064 3.350449 7.716746 8.187728 37 H 6.896499 9.106749 4.073182 5.635864 8.097510 38 H 8.087419 10.319561 5.836202 3.491699 9.123166 39 H 6.634072 8.687538 4.891992 3.494972 7.491750 40 H 5.129336 7.219048 2.524409 5.648661 6.218940 41 H 4.202762 4.560321 4.929563 10.713063 4.599594 42 H 7.145100 6.270094 8.284602 14.927878 7.155432 43 H 6.730298 6.118315 7.453595 14.711009 6.999416 44 H 3.259956 3.959146 4.090243 10.984716 4.117629 45 H 2.517237 4.185974 2.765742 9.229124 3.746816 46 H 5.642992 6.971454 2.991179 9.638877 6.673582 47 H 6.639225 7.929339 3.469879 10.543126 7.748051 48 H 6.090166 6.953725 4.180075 11.327878 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387398 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897253 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969482 2.522981 1.504239 2.481340 17 C 7.212315 4.789189 4.818859 3.915598 4.673359 18 C 6.673989 4.387660 4.272270 3.671221 4.347380 19 C 10.380637 8.974886 8.933162 8.921608 9.263526 20 C 7.389525 5.369207 5.285663 4.934194 5.478730 21 C 8.377046 6.411822 6.530868 6.146940 6.769664 22 C 9.257475 7.492606 7.598034 7.345314 7.885373 23 C 9.261807 7.685189 7.633258 7.544548 7.934302 24 C 8.377594 6.841139 6.601962 6.599744 6.872366 25 C 7.400252 5.641993 5.346219 5.237601 5.562127 26 C 3.316563 2.517995 1.524987 2.537873 2.998596 27 C 3.738419 3.586335 2.534189 3.623003 3.665289 28 C 4.405986 4.728159 3.809514 4.770663 4.657431 29 C 4.714831 5.088308 4.354032 5.125969 5.096025 30 C 4.381422 4.399277 3.851600 4.424444 4.636971 31 C 3.686109 3.113827 2.564738 3.127635 3.616817 32 H 3.131193 4.458311 5.221129 6.633466 7.639456 33 H 1.081077 2.860789 3.591894 4.875289 5.920099 34 H 4.387216 2.659585 1.923776 2.478442 3.075066 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130628 5.747299 5.878160 4.951789 5.672469 37 H 8.617705 6.563675 6.822167 6.313207 7.047742 38 H 10.093572 8.353495 8.559692 8.276412 8.864258 39 H 8.628635 7.298782 6.943576 7.075683 7.214181 40 H 6.852774 5.155100 4.629921 4.613450 4.790158 41 H 4.023688 3.825700 2.725091 3.862942 3.818324 42 H 5.547751 6.136480 5.437899 6.176760 6.059783 43 H 5.028738 5.080241 4.700942 5.099464 5.349543 44 H 2.723952 1.091256 2.189300 2.815842 4.227072 45 H 3.301491 1.091358 2.177626 2.730559 4.176701 46 H 6.078971 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712089 3.515158 2.172001 1.093063 48 H 5.880953 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029183 2.503015 3.718048 1.403015 22 C 5.979375 4.406812 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944254 3.764506 2.453007 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297914 6.766872 27 C 4.873189 7.238630 6.555016 10.530686 7.372202 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579245 8.992234 8.555867 12.917000 9.551130 30 C 5.874659 8.222255 7.968544 12.737738 9.099772 31 C 4.533179 6.860412 6.616169 11.497043 7.771501 32 H 6.762821 7.931673 7.047680 8.894230 7.142137 33 H 5.733411 7.629116 7.224375 11.296840 8.087424 34 H 2.433857 4.184540 3.169451 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829292 2.742227 2.729808 4.583454 2.163039 38 H 6.867092 5.070339 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675855 3.408422 40 H 3.782714 4.034320 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275430 9.765559 6.905902 42 H 7.643512 10.058955 9.632283 13.934538 10.621398 43 H 6.520283 8.783567 8.671076 13.632539 9.877079 44 H 3.385062 5.144569 5.013269 9.890829 6.134799 45 H 2.553285 3.924052 3.538629 8.137534 4.485988 46 H 2.767200 4.798650 4.189574 8.574611 5.085544 47 H 2.690894 4.482724 4.394986 9.433032 5.580778 48 H 3.436289 5.707281 5.403942 10.242498 6.526976 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039567 9.081603 9.037360 7.929031 6.717915 27 C 8.704119 9.612671 9.368724 8.147017 7.061717 28 C 10.087428 10.996191 10.727833 9.484146 8.423174 29 C 10.850234 11.858678 11.716588 10.527365 9.385009 30 C 10.333489 11.441875 11.462632 10.367928 9.136645 31 C 8.979495 10.111669 10.193812 9.151508 7.888623 32 H 7.913727 8.364066 8.098999 7.338851 6.830105 33 H 9.102879 10.067581 10.128228 9.226182 8.169179 34 H 5.111073 6.005549 5.852684 4.735862 3.543498 35 H 6.804322 8.074475 8.403944 7.546632 6.171400 36 H 2.932411 4.252804 5.275471 5.287848 4.290948 37 H 1.085100 2.133144 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255299 9.049235 8.674143 7.400709 6.416702 42 H 11.927485 12.924911 12.753909 11.544062 10.423575 43 H 11.064548 12.225137 12.328826 11.279841 10.015875 44 H 7.099238 8.258187 8.572053 7.795121 6.558481 45 H 5.426107 6.528207 6.829011 6.110343 4.919266 46 H 6.442524 7.429537 7.308345 6.150663 4.920416 47 H 6.778744 7.934587 8.089224 7.123609 5.811803 48 H 7.832751 8.935565 8.935744 7.822570 6.540420 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641968 5.633951 6.461283 7.226135 7.233149 33 H 3.159574 3.675726 4.089451 4.089966 3.621208 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104751 36 H 7.302342 8.314802 9.602634 10.032606 9.217938 37 H 8.342187 9.147976 10.518392 11.167573 10.526391 38 H 10.059777 10.636408 12.022202 12.855336 12.392437 39 H 8.152405 8.185654 9.468487 10.604071 10.586463 40 H 5.899027 6.126367 7.465011 8.475704 8.319276 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987093 4.052830 45 H 3.462660 4.491469 5.717443 6.140855 5.435488 46 H 3.324067 3.654134 4.734217 5.439198 5.222370 47 H 4.008189 4.727352 5.639128 5.959722 5.405590 48 H 2.666691 3.192150 3.927894 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490857 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012589 4.964659 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858162 8.734148 8.552674 5.226874 5.206686 37 H 9.148983 8.368023 9.279054 5.639161 6.817560 38 H 11.046153 9.117437 10.907644 7.028896 8.943163 39 H 9.447324 7.395226 9.501420 5.023904 8.084836 40 H 7.130735 6.469568 7.582228 2.759437 5.630025 41 H 3.369485 5.291256 4.230542 3.170953 4.522795 42 H 3.390732 8.010127 4.857150 6.933382 6.064862 43 H 2.136296 8.022627 4.128640 6.557717 4.576867 44 H 2.807662 5.154801 2.684981 3.642344 2.563057 45 H 4.106988 4.595869 3.790689 2.555955 3.020458 46 H 4.248092 7.417252 6.255340 2.653779 3.062839 47 H 4.428317 8.595656 6.840213 3.884644 2.513980 48 H 3.064998 7.890090 5.743614 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313134 0.000000 38 H 4.713085 2.457439 0.000000 39 H 6.301829 4.959450 4.305411 0.000000 40 H 4.762712 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809949 10.094675 7.337675 5.436631 42 H 11.095403 12.250703 13.926900 11.579324 9.493992 43 H 9.730046 11.174315 13.144512 11.550551 9.240083 44 H 6.035828 7.110410 9.065768 8.310200 6.115967 45 H 4.829717 5.526740 7.346552 6.682393 4.607599 46 H 5.809674 6.878671 8.454964 6.376982 4.040940 47 H 5.372867 6.965419 8.864076 7.541876 5.154643 48 H 6.703383 8.112800 9.925001 8.087727 5.702613 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987250 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494974 6.393851 6.057146 4.767437 4.407280 47 H 4.896813 6.873348 5.984932 4.911370 4.822663 48 H 3.556671 5.131635 4.543202 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499271233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1614 1398. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 0.000000046 -0.000000097 2 9 0.000000220 0.000000668 0.000000413 3 9 0.000000101 0.000000819 0.000000153 4 8 0.000000067 0.000000057 -0.000000126 5 7 0.000000054 0.000000051 0.000000432 6 7 0.000000438 -0.000000354 0.000000536 7 7 0.000000253 -0.000000118 0.000000824 8 7 -0.000000156 -0.000000017 -0.000000316 9 7 -0.000000516 -0.000001431 -0.000000822 10 6 0.000000266 -0.000000168 0.000000518 11 6 0.000000586 0.000000189 0.000000652 12 6 0.000000110 -0.000000050 0.000000350 13 6 0.000000099 0.000000375 0.000000130 14 6 0.000000026 0.000000280 -0.000000028 15 6 -0.000000101 0.000000488 -0.000000255 16 6 0.000000003 0.000000109 -0.000000165 17 6 -0.000000186 -0.000000176 -0.000000224 18 6 -0.000000253 -0.000000375 -0.000000163 19 6 -0.000000226 -0.000001348 -0.000000530 20 6 -0.000000200 -0.000000566 -0.000000330 21 6 -0.000000235 -0.000000762 -0.000000359 22 6 -0.000000262 -0.000001010 -0.000000527 23 6 -0.000000405 -0.000001001 -0.000000567 24 6 -0.000000347 -0.000000787 -0.000000604 25 6 -0.000000170 -0.000000621 -0.000000463 26 6 0.000000106 0.000000521 0.000000206 27 6 0.000000146 0.000000541 0.000000100 28 6 0.000000111 0.000000763 0.000000244 29 6 0.000000223 0.000000980 0.000000342 30 6 0.000000278 0.000000921 0.000000380 31 6 0.000000146 0.000000743 0.000000314 32 1 0.000000246 -0.000000435 0.000000614 33 1 0.000000364 0.000000294 0.000000714 34 1 -0.000000104 -0.000000035 0.000000054 35 1 0.000000029 0.000000497 0.000000040 36 1 -0.000000110 -0.000000376 -0.000000281 37 1 -0.000000191 -0.000000754 -0.000000322 38 1 -0.000000286 -0.000001187 -0.000000484 39 1 -0.000000330 -0.000000839 -0.000000617 40 1 -0.000000251 -0.000000410 -0.000000477 41 1 0.000000034 0.000000416 0.000000040 42 1 0.000000250 0.000001132 0.000000425 43 1 0.000000289 0.000001077 0.000000522 44 1 0.000000213 0.000000256 0.000000377 45 1 0.000000104 -0.000000079 0.000000337 46 1 -0.000000173 0.000000412 -0.000000373 47 1 -0.000000170 0.000000563 -0.000000373 48 1 -0.000000071 0.000000703 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001431 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000040 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 7.28D-12 DEPred=-9.45D-12 R=-7.70D-01 Trust test=-7.70D-01 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.49473696D-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= 2.25815733D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56633 -0.00000 0.00000 0.00000 0.00000 -1.56632 D15 2.57043 0.00000 0.00000 0.00001 0.00001 2.57044 D16 0.53113 0.00000 0.00000 0.00001 0.00001 0.53114 D17 1.54005 -0.00000 0.00000 0.00001 0.00001 1.54006 D18 -0.60637 0.00000 0.00000 0.00001 0.00001 -0.60637 D19 -2.64567 0.00000 0.00000 0.00001 0.00001 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 0.00000 0.00000 -0.00000 -0.00000 0.91814 D31 3.03379 0.00000 0.00000 -0.00000 -0.00000 3.03379 D32 -1.13545 -0.00000 0.00000 -0.00000 -0.00000 -1.13545 D33 3.04831 0.00000 0.00000 -0.00000 -0.00000 3.04830 D34 -1.11923 -0.00000 0.00000 -0.00000 -0.00000 -1.11923 D35 0.99471 -0.00000 0.00000 -0.00000 -0.00000 0.99471 D36 -1.14767 0.00000 0.00000 -0.00000 -0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 -0.00000 -0.00000 0.96798 D38 3.08193 -0.00000 0.00000 -0.00000 -0.00000 3.08192 D39 -1.05376 -0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 -0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 0.00000 0.00000 0.00000 0.00000 1.01135 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36133 D64 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77116 D66 1.34242 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-0.00000 0.01256 D103 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.264628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977466 6.695198 2 9 0 -2.003128 10.812769 2.790484 3 9 0 2.382338 9.359618 -0.049470 4 8 0 1.084527 8.430855 4.470818 5 7 0 1.112612 11.208236 5.094552 6 7 0 2.114122 10.936102 5.958482 7 7 0 2.699032 12.629225 4.575610 8 7 0 -0.487527 7.380561 6.491538 9 7 0 3.764022 4.202894 11.977352 10 6 0 3.038408 11.812934 5.606698 11 6 0 1.479355 12.215167 4.279702 12 6 0 -0.110889 10.438689 5.110346 13 6 0 -0.054231 9.196520 4.177880 14 6 0 -1.351266 8.341295 4.376553 15 6 0 -1.364429 7.115302 3.453923 16 6 0 -1.472843 7.893721 5.807507 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032151 7.771472 19 6 0 2.980635 4.685573 11.266067 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109512 6.367904 10.064137 22 6 0 0.820635 5.792459 10.914128 23 6 0 2.016763 5.277907 10.392550 24 6 0 2.266456 5.349252 9.015129 25 6 0 1.326681 5.924076 8.173673 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183171 9.291831 1.968385 28 6 0 1.294978 9.718861 0.653793 29 6 0 0.327565 10.500704 0.041344 30 6 0 -0.791198 10.863457 0.784796 31 6 0 -0.900687 10.436254 2.098348 32 1 0 3.989772 11.868480 6.118718 33 1 0 0.834738 12.611520 3.507627 34 1 0 0.911038 7.992846 5.326941 35 1 0 -2.211545 8.973726 4.140461 36 1 0 -2.733152 7.070301 8.958604 37 1 0 -1.019381 6.782816 10.485359 38 1 0 0.631894 5.746177 11.981248 39 1 0 3.191843 4.952000 8.611899 40 1 0 1.515543 5.972955 7.107177 41 1 0 1.958837 8.682247 2.414587 42 1 0 0.449150 10.815766 -0.988879 43 1 0 -1.580378 11.473007 0.358543 44 1 0 -0.939875 11.090006 4.828553 45 1 0 -0.258184 10.114527 6.141988 46 1 0 -0.481610 6.497545 3.633676 47 1 0 -2.257022 6.511269 3.636148 48 1 0 -1.367282 7.422572 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246252 4.793738 0.000000 5 N 5.442845 3.895249 5.611645 2.846697 0.000000 6 N 5.923757 5.196458 6.217133 3.090222 1.350354 7 N 7.629520 5.347570 5.672918 4.499325 2.192085 8 N 2.556217 5.270189 7.411989 2.767269 4.377570 9 N 9.350106 12.702323 13.158469 9.022383 10.172401 10 C 7.206467 5.860758 6.200115 4.067719 2.082461 11 C 6.598675 4.038834 5.264150 3.809650 1.346250 12 C 4.088241 3.016996 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847801 15 C 3.716196 3.810426 5.599016 2.960091 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263672 17 C 1.715054 6.341178 9.529458 4.983078 5.920578 18 C 2.543572 6.356375 8.781549 4.079587 5.339299 19 C 8.190032 11.585161 12.257489 7.987350 9.171819 20 C 3.983391 7.641377 9.480796 4.757584 6.050834 21 C 4.700281 8.732047 10.837192 6.080025 7.044089 22 C 6.074745 9.958451 11.634605 6.967568 7.955084 23 C 6.765589 10.226712 11.217388 6.773260 8.003442 24 C 6.297203 9.318024 9.912791 5.616403 7.143527 25 C 4.981808 7.997855 8.974266 4.478137 6.119573 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947476 5.162539 30 C 6.927192 2.343956 3.609552 4.798194 4.724126 31 C 5.606861 1.355062 4.068234 3.686641 3.691418 32 H 7.989822 6.935887 6.850167 4.793046 3.124562 33 H 6.787557 3.435591 5.061905 4.297452 2.136527 34 H 4.110212 4.783089 5.739215 0.977188 3.230073 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449404 7.251531 10.609176 6.046983 6.844217 37 H 4.424574 8.741819 11.366364 6.581578 7.293185 38 H 6.771749 10.820529 12.683027 7.988674 8.802941 39 H 7.122530 9.758341 9.752010 5.804460 7.472311 40 H 4.925498 7.378258 7.964824 3.630074 5.623272 41 H 6.562145 4.514155 2.590321 2.248489 3.778747 42 H 8.874428 4.505248 2.596165 5.991645 6.132075 43 H 7.368066 2.555185 4.509546 5.767775 5.454547 44 H 4.155991 2.315404 6.150322 3.361141 2.073026 45 H 3.492620 3.842519 6.773213 2.725883 2.042647 46 H 4.210571 4.652650 5.473502 2.625125 5.183273 47 H 3.465308 4.391186 6.574233 3.943024 5.961785 48 H 4.611167 3.470748 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432217 0.000000 9 N 9.180689 11.266013 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951103 0.000000 11 C 2.203915 1.321597 5.668709 11.343281 2.086470 12 C 2.432577 3.602784 3.376639 10.052653 3.471741 13 C 3.301279 4.418384 2.972955 10.017341 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940695 3.172762 10.364939 6.788752 16 C 4.705868 6.430172 1.304637 8.894602 5.979293 17 C 6.019011 8.034518 2.306626 7.760896 7.335298 18 C 5.233568 7.363960 1.378587 6.863107 6.539273 19 C 8.245630 10.389568 6.487468 1.163013 9.101158 20 C 5.623012 7.863530 2.462836 5.393642 6.844611 21 C 6.532180 8.787263 3.732538 4.832382 7.708860 22 C 7.258691 9.510340 4.877772 3.510083 8.326671 23 C 7.189270 9.399157 5.090238 2.592327 8.164234 24 C 6.370179 8.537825 4.251959 3.511639 7.347959 25 C 5.536022 7.732298 2.870938 4.834363 6.648159 26 C 4.037250 4.386133 4.430075 11.353619 4.670799 27 C 4.414881 4.498184 5.186820 11.521176 4.799499 28 C 5.503853 5.081559 6.536378 12.835305 5.652960 29 C 6.196280 5.542024 7.211426 13.926232 6.328016 30 C 5.934071 5.447010 6.692510 13.798060 6.230420 31 C 4.923369 4.889165 5.367316 12.578116 5.451627 32 H 2.100731 2.150797 6.350325 9.650687 1.081825 33 H 3.232730 2.148603 6.165634 12.289098 3.146427 34 H 3.241760 5.025678 1.920199 8.168918 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887758 8.923054 3.350449 7.716743 8.187719 37 H 6.896466 9.106714 4.073178 5.635865 8.097474 38 H 8.087399 10.319539 5.836200 3.491699 9.123143 39 H 6.634122 8.687593 4.891994 3.494971 7.491808 40 H 5.129388 7.219101 2.524412 5.648661 6.218996 41 H 4.202757 4.560324 4.929565 10.713065 4.599592 42 H 7.145100 6.270100 8.284602 14.927880 7.155435 43 H 6.730299 6.118321 7.453594 14.711012 6.999419 44 H 3.259958 3.959144 4.090247 10.984729 4.117629 45 H 2.517240 4.185974 2.765746 9.229139 3.746818 46 H 5.642990 6.971458 2.991175 9.638866 6.673583 47 H 6.639224 7.929342 3.469875 10.543114 7.748052 48 H 6.090165 6.953730 4.180072 11.327870 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212308 4.789184 4.818858 3.915598 4.673362 18 C 6.673988 4.387660 4.272269 3.671221 4.347379 19 C 10.380652 8.974897 8.933166 8.921608 9.263518 20 C 7.389529 5.369211 5.285663 4.934194 5.478727 21 C 8.377032 6.411812 6.530861 6.146938 6.769664 22 C 9.257467 7.492601 7.598030 7.345312 7.885371 23 C 9.261819 7.685197 7.633261 7.544547 7.934294 24 C 8.377624 6.841160 6.601972 6.599744 6.872355 25 C 7.400280 5.642013 5.346230 5.237602 5.562116 26 C 3.316568 2.517995 1.524988 2.537873 2.998597 27 C 3.738423 3.586334 2.534190 3.623005 3.665292 28 C 4.405991 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399276 3.851600 4.424443 4.636971 31 C 3.686114 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221129 6.633466 7.639457 33 H 1.081077 2.860789 3.591898 4.875292 5.920103 34 H 4.387219 2.659585 1.923776 2.478442 3.075065 35 H 4.914170 2.738530 2.169111 1.093521 2.154688 36 H 8.130620 5.747294 5.878158 4.951790 5.672472 37 H 8.617674 6.563653 6.822153 6.313202 7.047744 38 H 10.093554 8.353484 8.559683 8.276409 8.864258 39 H 8.628681 7.298813 6.943592 7.075685 7.214167 40 H 6.852820 5.155133 4.629940 4.613452 4.790142 41 H 4.023690 3.825699 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059785 43 H 5.028743 5.080241 4.700942 5.099463 5.349542 44 H 2.723949 1.091256 2.189299 2.815841 4.227070 45 H 3.301491 1.091359 2.177626 2.730557 4.176700 46 H 6.078975 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402392 26 C 3.865350 6.248258 5.758514 10.297917 6.766872 27 C 4.873190 7.238631 6.555017 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992234 8.555867 12.917002 9.551130 30 C 5.874658 8.222253 7.968544 12.737741 9.099772 31 C 4.533177 6.860410 6.616168 11.497046 7.771501 32 H 6.762820 7.931665 7.047680 8.894252 7.142142 33 H 5.733411 7.629109 7.224375 11.296854 8.087428 34 H 2.433856 4.184537 3.169449 7.105949 3.781331 35 H 2.119229 4.263438 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829290 2.742232 2.729808 4.583455 2.163039 38 H 6.867091 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034315 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058955 9.632283 13.934540 10.621398 43 H 6.520281 8.783564 8.671075 13.632542 9.877079 44 H 3.385062 5.144566 5.013271 9.890842 6.134805 45 H 2.553282 3.924045 3.538629 8.137547 4.485994 46 H 2.767200 4.798653 4.189572 8.574601 5.085539 47 H 2.690895 4.482729 4.394985 9.433021 5.580774 48 H 3.436289 5.707284 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039561 9.081598 9.037362 7.929040 6.717924 27 C 8.704113 9.612666 9.368726 8.147026 7.061726 28 C 10.087422 10.996186 10.727835 9.484155 8.423182 29 C 10.850228 11.858673 11.716590 10.527373 9.385017 30 C 10.333483 11.441871 11.462634 10.367936 9.136653 31 C 8.979489 10.111665 10.193814 9.151516 7.888631 32 H 7.913710 8.364055 8.099016 7.338893 6.830142 33 H 9.102866 10.067574 10.128239 9.226209 8.169204 34 H 5.111065 6.005542 5.852685 4.735871 3.543509 35 H 6.804321 8.074474 8.403944 7.546634 6.171403 36 H 2.932414 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255293 9.049230 8.674144 7.400718 6.416713 42 H 11.927479 12.924906 12.753910 11.544070 10.423582 43 H 11.064542 12.225133 12.328828 11.279849 10.015882 44 H 7.099232 8.258185 8.572063 7.795141 6.558501 45 H 5.426098 6.528203 6.829023 6.110367 4.919291 46 H 6.442522 7.429533 7.308335 6.150648 4.920402 47 H 6.778746 7.934586 8.089215 7.123593 5.811787 48 H 7.832750 8.935562 8.935736 7.822559 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641969 5.633951 6.461284 7.226137 7.233152 33 H 3.159581 3.675733 4.089458 4.089974 3.621216 34 H 3.196343 3.611276 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000779 5.057816 4.104749 36 H 7.302341 8.314803 9.602634 10.032606 9.217937 37 H 8.342174 9.147964 10.518380 11.167561 10.526378 38 H 10.059769 10.636399 12.022193 12.855328 12.392429 39 H 8.152420 8.185669 9.468501 10.604085 10.586477 40 H 5.899044 6.126385 7.465027 8.475719 8.319290 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990153 4.929830 4.987088 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654138 4.734221 5.439200 5.222371 47 H 4.008190 4.727355 5.639131 5.959723 5.405589 48 H 2.666692 3.192153 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490859 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012590 4.964662 0.000000 35 H 2.833295 7.123864 4.786842 3.481434 0.000000 36 H 7.858160 8.734139 8.552666 5.226871 5.206688 37 H 9.148970 8.367984 9.279024 5.639146 6.817556 38 H 11.046146 9.117412 10.907627 7.028886 8.943162 39 H 9.447338 7.395291 9.501462 5.023919 8.084840 40 H 7.130749 6.469628 7.582269 2.759462 5.630028 41 H 3.369485 5.291254 4.230547 3.170956 4.522797 42 H 3.390732 8.010129 4.857158 6.933383 6.064861 43 H 2.136295 8.022631 4.128647 6.557717 4.576864 44 H 2.807659 5.154801 2.684976 3.642344 2.563056 45 H 4.106988 4.595871 3.790687 2.555956 3.020456 46 H 4.248092 7.417253 6.255346 2.653778 3.062839 47 H 4.428316 8.595657 6.840216 3.884644 2.513980 48 H 3.064998 7.890091 5.743620 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313146 0.000000 38 H 4.713090 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809937 10.094666 7.337692 5.436651 42 H 11.095403 12.250691 13.926892 11.579338 9.494006 43 H 9.730044 11.174302 13.144505 11.550563 9.240096 44 H 6.035826 7.110392 9.065760 8.310230 6.115997 45 H 4.829710 5.526716 7.346541 6.682427 4.607637 46 H 5.809677 6.878673 8.454963 6.376964 4.040919 47 H 5.372872 6.965429 8.864079 7.541853 5.154617 48 H 6.703386 8.112802 9.925000 8.087714 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987246 4.531879 0.000000 45 H 4.567289 7.200093 6.086206 1.772392 0.000000 46 H 3.494980 6.393853 6.057146 4.767435 4.407279 47 H 4.896818 6.873350 5.984930 4.911369 4.822661 48 H 3.556675 5.131637 4.543201 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496087386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000007 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2208. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2208. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3642 725. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 0.000000085 -0.000000135 2 9 0.000000227 0.000000700 0.000000368 3 9 0.000000121 0.000000787 0.000000174 4 8 -0.000000046 0.000000152 0.000000060 5 7 0.000000315 -0.000000034 0.000000473 6 7 0.000000105 -0.000000188 0.000000443 7 7 0.000000413 -0.000000052 0.000000711 8 7 -0.000000036 -0.000000206 -0.000000126 9 7 -0.000000390 -0.000001479 -0.000000712 10 6 0.000000313 -0.000000303 0.000000636 11 6 0.000000222 0.000000105 0.000000670 12 6 0.000000185 0.000000187 0.000000316 13 6 0.000000052 0.000000204 0.000000120 14 6 -0.000000031 0.000000396 -0.000000056 15 6 -0.000000118 0.000000518 -0.000000268 16 6 -0.000000157 0.000000098 -0.000000102 17 6 -0.000000072 -0.000000292 -0.000000271 18 6 -0.000000093 -0.000000249 -0.000000321 19 6 -0.000000341 -0.000001315 -0.000000625 20 6 -0.000000219 -0.000000543 -0.000000416 21 6 -0.000000224 -0.000000794 -0.000000437 22 6 -0.000000400 -0.000000978 -0.000000421 23 6 -0.000000318 -0.000001015 -0.000000609 24 6 -0.000000264 -0.000000809 -0.000000630 25 6 -0.000000339 -0.000000520 -0.000000456 26 6 0.000000137 0.000000497 0.000000205 27 6 0.000000061 0.000000547 0.000000171 28 6 0.000000159 0.000000784 0.000000197 29 6 0.000000207 0.000000956 0.000000368 30 6 0.000000223 0.000000942 0.000000423 31 6 0.000000209 0.000000696 0.000000345 32 1 0.000000321 -0.000000457 0.000000632 33 1 0.000000381 0.000000302 0.000000752 34 1 0.000000003 -0.000000029 -0.000000198 35 1 0.000000063 0.000000434 0.000000080 36 1 -0.000000183 -0.000000330 -0.000000289 37 1 -0.000000185 -0.000000801 -0.000000320 38 1 -0.000000292 -0.000001203 -0.000000482 39 1 -0.000000323 -0.000000804 -0.000000611 40 1 -0.000000224 -0.000000386 -0.000000420 41 1 0.000000040 0.000000382 0.000000044 42 1 0.000000249 0.000001148 0.000000401 43 1 0.000000307 0.000001085 0.000000508 44 1 0.000000253 0.000000207 0.000000507 45 1 0.000000169 -0.000000060 0.000000247 46 1 -0.000000162 0.000000389 -0.000000362 47 1 -0.000000164 0.000000551 -0.000000380 48 1 -0.000000080 0.000000695 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001479 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000035 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 1.00D-11 DEPred=-6.26D-12 R=-1.60D+00 Trust test=-1.60D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.24513310D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00000 0.00000 1.26630 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 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0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.297028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964723 7.977458 6.695195 2 9 0 -2.003125 10.812779 2.790489 3 9 0 2.382330 9.359608 -0.049474 4 8 0 1.084525 8.430850 4.470816 5 7 0 1.112619 11.208231 5.094551 6 7 0 2.114129 10.936094 5.958481 7 7 0 2.699045 12.629211 4.575603 8 7 0 -0.487530 7.380562 6.491538 9 7 0 3.764028 4.202916 11.977358 10 6 0 3.038419 11.812921 5.606693 11 6 0 1.479365 12.215158 4.279698 12 6 0 -0.110884 10.438687 5.110348 13 6 0 -0.054232 9.196519 4.177880 14 6 0 -1.351270 8.341297 4.376554 15 6 0 -1.364437 7.115307 3.453922 16 6 0 -1.472846 7.893721 5.807507 17 6 0 -2.182972 7.278219 8.052155 18 6 0 -0.862871 7.032148 7.771471 19 6 0 2.980639 4.685589 11.266072 20 6 0 0.124824 6.437177 8.682567 21 6 0 -0.109526 6.367880 10.064134 22 6 0 0.820623 5.792440 10.914126 23 6 0 2.016766 5.277918 10.392553 24 6 0 2.266470 5.349286 9.015135 25 6 0 1.326694 5.924105 8.173678 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183166 9.291826 1.968383 28 6 0 1.294973 9.718857 0.653791 29 6 0 0.327563 10.500706 0.041345 30 6 0 -0.791198 10.863464 0.784799 31 6 0 -0.900687 10.436260 2.098351 32 1 0 3.989784 11.868463 6.118711 33 1 0 0.834748 12.611512 3.507624 34 1 0 0.911036 7.992841 5.326937 35 1 0 -2.211547 8.973732 4.140465 36 1 0 -2.733158 7.070290 8.958599 37 1 0 -1.019407 6.782768 10.485353 38 1 0 0.631871 5.746139 11.981243 39 1 0 3.191869 4.952057 8.611909 40 1 0 1.515565 5.973002 7.107185 41 1 0 1.958829 8.682237 2.414583 42 1 0 0.449147 10.815768 -0.988878 43 1 0 -1.580375 11.473018 0.358548 44 1 0 -0.939870 11.090007 4.828561 45 1 0 -0.258176 10.114523 6.141991 46 1 0 -0.481620 6.497546 3.633672 47 1 0 -2.257032 6.511276 3.636146 48 1 0 -1.367292 7.422579 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920411 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246252 4.793736 0.000000 5 N 5.442855 3.895246 5.611645 2.846696 0.000000 6 N 5.923766 5.196456 6.217135 3.090223 1.350354 7 N 7.629531 5.347566 5.672914 4.499321 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377567 9 N 9.350107 12.702319 13.158467 9.022381 10.172386 10 C 7.206478 5.860755 6.200115 4.067717 2.082461 11 C 6.598685 4.038830 5.264147 3.809646 1.346250 12 C 4.088249 3.016996 5.831320 2.422687 1.445478 13 C 4.036575 2.887098 4.882003 1.403149 2.499762 14 C 2.848106 3.008112 5.879323 2.439262 3.847801 15 C 3.716191 3.810429 5.599012 2.960092 5.057618 16 C 1.738015 4.231371 7.163479 2.935200 4.263674 17 C 1.715054 6.341182 9.529457 4.983079 5.920585 18 C 2.543572 6.356377 8.781547 4.079588 5.339300 19 C 8.190033 11.585157 12.257488 7.987349 9.171806 20 C 3.983391 7.641377 9.480795 4.757584 6.050831 21 C 4.700280 8.732053 10.837197 6.080034 7.044103 22 C 6.074744 9.958455 11.634610 6.967575 7.955093 23 C 6.765589 10.226710 11.217387 6.773259 8.003432 24 C 6.297205 9.318016 9.912782 5.616393 7.143500 25 C 4.981809 7.997847 8.974257 4.478126 6.119546 26 C 5.266010 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667494 28 C 7.594474 4.079165 1.343870 4.033971 4.687412 29 C 7.840896 3.617635 2.352110 4.947474 5.162538 30 C 6.927195 2.343956 3.609552 4.798193 4.724124 31 C 5.606864 1.355061 4.068234 3.686640 3.691416 32 H 7.989832 6.935884 6.850166 4.793045 3.124563 33 H 6.787565 3.435585 5.061900 4.297447 2.136527 34 H 4.110215 4.783090 5.739212 0.977188 3.230073 35 H 2.843674 2.290845 6.229622 3.356775 4.117444 36 H 2.449403 7.251535 10.609174 6.046985 6.844226 37 H 4.424572 8.741832 11.366376 6.581593 7.293217 38 H 6.771748 10.820536 12.683036 7.988685 8.802959 39 H 7.122532 9.758327 9.751995 5.804443 7.472268 40 H 4.925501 7.378244 7.964807 3.630050 5.623227 41 H 6.562143 4.514155 2.590321 2.248487 3.778749 42 H 8.874429 4.505248 2.596166 5.991643 6.132074 43 H 7.368070 2.555185 4.509547 5.767774 5.454544 44 H 4.155997 2.315406 6.150326 3.361141 2.073026 45 H 3.492632 3.842522 6.773212 2.725880 2.042647 46 H 4.210566 4.652652 5.473497 2.625125 5.183273 47 H 3.465299 4.391189 6.574228 3.943025 5.961785 48 H 4.611162 3.470750 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432214 0.000000 9 N 9.180672 11.265994 7.633309 0.000000 10 C 1.321701 1.358178 5.732457 9.951084 0.000000 11 C 2.203915 1.321597 5.668706 11.343265 2.086470 12 C 2.432576 3.602784 3.376637 10.052642 3.471741 13 C 3.301280 4.418381 2.972954 10.017337 4.295527 14 C 4.609171 5.901769 2.478350 10.053094 5.730164 15 C 5.742095 6.940691 3.172765 10.364948 6.788751 16 C 4.705871 6.430173 1.304637 8.894602 5.979295 17 C 6.019019 8.034526 2.306626 7.760897 7.335307 18 C 5.233570 7.363961 1.378587 6.863107 6.539275 19 C 8.245615 10.389552 6.487468 1.163013 9.101141 20 C 5.623009 7.863527 2.462835 5.393643 6.844608 21 C 6.532198 8.787281 3.732540 4.832382 7.708879 22 C 7.258702 9.510351 4.877774 3.510084 8.326684 23 C 7.189258 9.399145 5.090238 2.592328 8.164221 24 C 6.370146 8.537791 4.251957 3.511639 7.347922 25 C 5.535990 7.732266 2.870935 4.834363 6.648126 26 C 4.037250 4.386128 4.430074 11.353616 4.670798 27 C 4.414883 4.498180 5.186818 11.521173 4.799498 28 C 5.503855 5.081554 6.536377 12.835303 5.652959 29 C 6.196280 5.542018 7.211426 13.926229 6.328013 30 C 5.934070 5.447004 6.692510 13.798056 6.230416 31 C 4.923368 4.889159 5.367316 12.578113 5.451624 32 H 2.100731 2.150797 6.350323 9.650665 1.081825 33 H 3.232730 2.148603 6.165630 12.289083 3.146427 34 H 3.241762 5.025675 1.920199 8.168916 4.381442 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887767 8.923065 3.350449 7.716746 8.187730 37 H 6.896502 9.106752 4.073182 5.635865 8.097513 38 H 8.087421 10.319563 5.836202 3.491699 9.123169 39 H 6.634071 8.687538 4.891991 3.494972 7.491750 40 H 5.129336 7.219048 2.524408 5.648661 6.218940 41 H 4.202761 4.560321 4.929563 10.713063 4.599593 42 H 7.145099 6.270093 8.284602 14.927878 7.155431 43 H 6.730297 6.118314 7.453595 14.711009 6.999415 44 H 3.259956 3.959146 4.090243 10.984716 4.117629 45 H 2.517237 4.185974 2.765742 9.229124 3.746816 46 H 5.642992 6.971454 2.991179 9.638878 6.673582 47 H 6.639225 7.929339 3.469879 10.543126 7.748051 48 H 6.090166 6.953725 4.180075 11.327879 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387398 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897253 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969482 2.522981 1.504239 2.481340 17 C 7.212316 4.789189 4.818859 3.915598 4.673359 18 C 6.673989 4.387660 4.272270 3.671221 4.347380 19 C 10.380638 8.974886 8.933162 8.921609 9.263526 20 C 7.389526 5.369207 5.285662 4.934194 5.478730 21 C 8.377047 6.411822 6.530868 6.146940 6.769664 22 C 9.257477 7.492607 7.598035 7.345314 7.885373 23 C 9.261808 7.685189 7.633258 7.544548 7.934301 24 C 8.377594 6.841138 6.601961 6.599743 6.872366 25 C 7.400252 5.641992 5.346219 5.237601 5.562127 26 C 3.316563 2.517995 1.524987 2.537873 2.998596 27 C 3.738420 3.586335 2.534189 3.623003 3.665289 28 C 4.405987 4.728159 3.809514 4.770663 4.657431 29 C 4.714831 5.088308 4.354032 5.125969 5.096025 30 C 4.381421 4.399277 3.851600 4.424444 4.636971 31 C 3.686109 3.113827 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221129 6.633466 7.639456 33 H 1.081077 2.860789 3.591894 4.875289 5.920099 34 H 4.387216 2.659585 1.923776 2.478442 3.075066 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130629 5.747300 5.878160 4.951789 5.672468 37 H 8.617707 6.563676 6.822168 6.313207 7.047741 38 H 10.093574 8.353495 8.559692 8.276412 8.864258 39 H 8.628635 7.298781 6.943575 7.075683 7.214181 40 H 6.852773 5.155098 4.629920 4.613450 4.790158 41 H 4.023688 3.825700 2.725091 3.862942 3.818324 42 H 5.547751 6.136480 5.437899 6.176760 6.059783 43 H 5.028737 5.080241 4.700942 5.099464 5.349543 44 H 2.723951 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078971 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712089 3.515158 2.172001 1.093063 48 H 5.880953 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029183 2.503015 3.718048 1.403015 22 C 5.979376 4.406812 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801318 24 C 5.544863 4.944254 3.764506 2.453008 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248259 5.758514 10.297914 6.766872 27 C 4.873189 7.238630 6.555016 10.530686 7.372202 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579245 8.992234 8.555867 12.917000 9.551130 30 C 5.874659 8.222255 7.968544 12.737738 9.099772 31 C 4.533179 6.860412 6.616169 11.497043 7.771501 32 H 6.762822 7.931675 7.047682 8.894233 7.142139 33 H 5.733411 7.629116 7.224375 11.296841 8.087425 34 H 2.433858 4.184540 3.169451 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829293 2.742227 2.729808 4.583454 2.163039 38 H 6.867092 5.070339 4.648683 2.674500 3.408210 39 H 6.186891 5.883304 4.634008 2.675856 3.408422 40 H 3.782714 4.034320 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275431 9.765559 6.905902 42 H 7.643512 10.058955 9.632283 13.934538 10.621398 43 H 6.520283 8.783567 8.671076 13.632539 9.877079 44 H 3.385062 5.144569 5.013269 9.890829 6.134799 45 H 2.553285 3.924052 3.538629 8.137534 4.485988 46 H 2.767200 4.798650 4.189574 8.574611 5.085544 47 H 2.690894 4.482724 4.394986 9.433032 5.580778 48 H 3.436289 5.707281 5.403942 10.242498 6.526976 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039568 9.081603 9.037360 7.929030 6.717914 27 C 8.704119 9.612671 9.368724 8.147017 7.061716 28 C 10.087428 10.996191 10.727833 9.484146 8.423173 29 C 10.850235 11.858678 11.716588 10.527364 9.385009 30 C 10.333489 11.441875 11.462632 10.367928 9.136644 31 C 8.979496 10.111669 10.193812 9.151507 7.888623 32 H 7.913730 8.364069 8.099001 7.338852 6.830105 33 H 9.102879 10.067582 10.128229 9.226182 8.169179 34 H 5.111074 6.005549 5.852684 4.735862 3.543498 35 H 6.804322 8.074475 8.403944 7.546632 6.171400 36 H 2.932410 4.252804 5.275471 5.287848 4.290948 37 H 1.085100 2.133144 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255299 9.049236 8.674143 7.400709 6.416702 42 H 11.927485 12.924911 12.753909 11.544062 10.423574 43 H 11.064548 12.225137 12.328826 11.279841 10.015875 44 H 7.099238 8.258187 8.572052 7.795120 6.558480 45 H 5.426107 6.528207 6.829011 6.110342 4.919265 46 H 6.442524 7.429537 7.308345 6.150662 4.920416 47 H 6.778744 7.934587 8.089224 7.123609 5.811803 48 H 7.832751 8.935565 8.935744 7.822569 6.540420 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641968 5.633950 6.461282 7.226134 7.233148 33 H 3.159575 3.675727 4.089452 4.089966 3.621208 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104750 36 H 7.302342 8.314802 9.602634 10.032606 9.217938 37 H 8.342188 9.147977 10.518392 11.167574 10.526391 38 H 10.059777 10.636408 12.022202 12.855336 12.392437 39 H 8.152405 8.185653 9.468486 10.604071 10.586463 40 H 5.899026 6.126367 7.465010 8.475704 8.319275 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987093 4.052831 45 H 3.462660 4.491469 5.717443 6.140855 5.435488 46 H 3.324067 3.654134 4.734217 5.439198 5.222370 47 H 4.008189 4.727352 5.639127 5.959722 5.405590 48 H 2.666691 3.192150 3.927894 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490856 0.000000 33 H 3.119215 4.162229 0.000000 34 H 4.435809 5.012589 4.964659 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858162 8.734151 8.552674 5.226874 5.206686 37 H 9.148984 8.368026 9.279055 5.639161 6.817560 38 H 11.046154 9.117440 10.907645 7.028896 8.943164 39 H 9.447323 7.395227 9.501420 5.023903 8.084836 40 H 7.130734 6.469568 7.582227 2.759436 5.630024 41 H 3.369485 5.291255 4.230543 3.170953 4.522795 42 H 3.390732 8.010125 4.857150 6.933382 6.064862 43 H 2.136296 8.022626 4.128639 6.557717 4.576867 44 H 2.807662 5.154801 2.684980 3.642344 2.563057 45 H 4.106989 4.595869 3.790689 2.555954 3.020458 46 H 4.248093 7.417252 6.255341 2.653779 3.062839 47 H 4.428317 8.595656 6.840212 3.884645 2.513980 48 H 3.064998 7.890090 5.743614 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313134 0.000000 38 H 4.713085 2.457439 0.000000 39 H 6.301829 4.959450 4.305412 0.000000 40 H 4.762712 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809949 10.094675 7.337675 5.436630 42 H 11.095403 12.250703 13.926901 11.579324 9.493991 43 H 9.730046 11.174315 13.144513 11.550550 9.240083 44 H 6.035828 7.110410 9.065768 8.310199 6.115965 45 H 4.829718 5.526741 7.346552 6.682391 4.607598 46 H 5.809674 6.878671 8.454964 6.376982 4.040940 47 H 5.372867 6.965419 8.864075 7.541876 5.154643 48 H 6.703382 8.112800 9.925001 8.087727 5.702613 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987251 4.531883 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494974 6.393851 6.057146 4.767436 4.407280 47 H 4.896813 6.873348 5.984932 4.911370 4.822663 48 H 3.556671 5.131635 4.543202 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498777167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000007 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 0.000000061 -0.000000110 2 9 0.000000219 0.000000669 0.000000415 3 9 0.000000106 0.000000816 0.000000154 4 8 0.000000046 0.000000060 -0.000000077 5 7 0.000000145 0.000000028 0.000000473 6 7 0.000000338 -0.000000308 0.000000459 7 7 0.000000323 -0.000000066 0.000000797 8 7 -0.000000178 -0.000000014 -0.000000300 9 7 -0.000000495 -0.000001440 -0.000000804 10 6 0.000000264 -0.000000221 0.000000566 11 6 0.000000471 0.000000125 0.000000673 12 6 0.000000152 0.000000004 0.000000368 13 6 0.000000081 0.000000337 0.000000118 14 6 0.000000014 0.000000299 -0.000000030 15 6 -0.000000101 0.000000494 -0.000000261 16 6 0.000000049 0.000000091 -0.000000139 17 6 -0.000000187 -0.000000188 -0.000000210 18 6 -0.000000206 -0.000000362 -0.000000235 19 6 -0.000000332 -0.000001287 -0.000000622 20 6 -0.000000193 -0.000000573 -0.000000319 21 6 -0.000000227 -0.000000768 -0.000000371 22 6 -0.000000203 -0.000001039 -0.000000532 23 6 -0.000000377 -0.000001013 -0.000000569 24 6 -0.000000343 -0.000000799 -0.000000522 25 6 -0.000000183 -0.000000614 -0.000000454 26 6 0.000000100 0.000000528 0.000000190 27 6 0.000000123 0.000000550 0.000000115 28 6 0.000000127 0.000000756 0.000000249 29 6 0.000000217 0.000000982 0.000000338 30 6 0.000000263 0.000000926 0.000000391 31 6 0.000000183 0.000000719 0.000000327 32 1 0.000000265 -0.000000431 0.000000618 33 1 0.000000365 0.000000304 0.000000708 34 1 -0.000000094 -0.000000021 0.000000011 35 1 0.000000036 0.000000488 0.000000043 36 1 -0.000000124 -0.000000373 -0.000000271 37 1 -0.000000194 -0.000000756 -0.000000319 38 1 -0.000000287 -0.000001186 -0.000000490 39 1 -0.000000343 -0.000000833 -0.000000615 40 1 -0.000000250 -0.000000410 -0.000000468 41 1 0.000000032 0.000000417 0.000000036 42 1 0.000000251 0.000001134 0.000000416 43 1 0.000000289 0.000001078 0.000000519 44 1 0.000000215 0.000000247 0.000000388 45 1 0.000000108 -0.000000075 0.000000309 46 1 -0.000000174 0.000000409 -0.000000374 47 1 -0.000000169 0.000000561 -0.000000374 48 1 -0.000000072 0.000000698 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000032 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -2.09D-11 DEPred=-6.30D-12 R= 3.32D+00 Trust test= 3.32D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.83900018D-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= 2.25815733D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.000106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977465 6.695198 2 9 0 -2.003128 10.812770 2.790484 3 9 0 2.382337 9.359617 -0.049471 4 8 0 1.084527 8.430854 4.470818 5 7 0 1.112613 11.208236 5.094551 6 7 0 2.114123 10.936101 5.958482 7 7 0 2.699034 12.629224 4.575610 8 7 0 -0.487528 7.380561 6.491538 9 7 0 3.764022 4.202896 11.977353 10 6 0 3.038409 11.812933 5.606698 11 6 0 1.479357 12.215166 4.279702 12 6 0 -0.110888 10.438689 5.110346 13 6 0 -0.054231 9.196520 4.177880 14 6 0 -1.351267 8.341295 4.376553 15 6 0 -1.364430 7.115303 3.453923 16 6 0 -1.472843 7.893721 5.807507 17 6 0 -2.182967 7.278227 8.052158 18 6 0 -0.862868 7.032151 7.771472 19 6 0 2.980635 4.685574 11.266068 20 6 0 0.124825 6.437177 8.682567 21 6 0 -0.109514 6.367901 10.064137 22 6 0 0.820633 5.792456 10.914128 23 6 0 2.016764 5.277908 10.392551 24 6 0 2.266457 5.349256 9.015129 25 6 0 1.326683 5.924080 8.173674 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183171 9.291830 1.968384 28 6 0 1.294977 9.718861 0.653793 29 6 0 0.327564 10.500704 0.041344 30 6 0 -0.791198 10.863458 0.784796 31 6 0 -0.900687 10.436255 2.098348 32 1 0 3.989774 11.868478 6.118718 33 1 0 0.834739 12.611519 3.507627 34 1 0 0.911038 7.992846 5.326941 35 1 0 -2.211545 8.973727 4.140462 36 1 0 -2.733153 7.070300 8.958603 37 1 0 -1.019384 6.782810 10.485359 38 1 0 0.631891 5.746172 11.981247 39 1 0 3.191846 4.952007 8.611900 40 1 0 1.515546 5.972961 7.107178 41 1 0 1.958837 8.682246 2.414587 42 1 0 0.449149 10.815766 -0.988879 43 1 0 -1.580378 11.473008 0.358543 44 1 0 -0.939874 11.090007 4.828553 45 1 0 -0.258184 10.114527 6.141989 46 1 0 -0.481611 6.497545 3.633676 47 1 0 -2.257023 6.511270 3.636148 48 1 0 -1.367283 7.422573 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920406 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246252 4.793738 0.000000 5 N 5.442847 3.895249 5.611645 2.846697 0.000000 6 N 5.923758 5.196458 6.217133 3.090222 1.350354 7 N 7.629522 5.347570 5.672918 4.499324 2.192085 8 N 2.556217 5.270189 7.411989 2.767269 4.377569 9 N 9.350106 12.702323 13.158469 9.022383 10.172399 10 C 7.206468 5.860758 6.200116 4.067719 2.082461 11 C 6.598676 4.038834 5.264150 3.809650 1.346250 12 C 4.088242 3.016996 5.831319 2.422687 1.445479 13 C 4.036573 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847801 15 C 3.716195 3.810426 5.599015 2.960091 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263672 17 C 1.715054 6.341178 9.529458 4.983078 5.920579 18 C 2.543572 6.356375 8.781549 4.079587 5.339299 19 C 8.190032 11.585160 12.257490 7.987350 9.171817 20 C 3.983391 7.641377 9.480796 4.757584 6.050833 21 C 4.700281 8.732048 10.837192 6.080027 7.044091 22 C 6.074745 9.958452 11.634605 6.967569 7.955086 23 C 6.765589 10.226712 11.217388 6.773260 8.003441 24 C 6.297203 9.318023 9.912790 5.616402 7.143524 25 C 4.981808 7.997854 8.974265 4.478136 6.119569 26 C 5.266009 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162539 30 C 6.927192 2.343956 3.609552 4.798194 4.724126 31 C 5.606861 1.355062 4.068234 3.686641 3.691418 32 H 7.989823 6.935887 6.850168 4.793046 3.124563 33 H 6.787558 3.435591 5.061904 4.297452 2.136527 34 H 4.110213 4.783089 5.739215 0.977188 3.230073 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449403 7.251532 10.609176 6.046983 6.844219 37 H 4.424573 8.741820 11.366366 6.581580 7.293189 38 H 6.771749 10.820530 12.683029 7.988676 8.802943 39 H 7.122530 9.758339 9.752009 5.804458 7.472306 40 H 4.925498 7.378256 7.964822 3.630071 5.623267 41 H 6.562144 4.514155 2.590321 2.248489 3.778747 42 H 8.874428 4.505248 2.596165 5.991645 6.132075 43 H 7.368067 2.555185 4.509546 5.767775 5.454547 44 H 4.155992 2.315404 6.150322 3.361141 2.073026 45 H 3.492621 3.842519 6.773213 2.725883 2.042647 46 H 4.210570 4.652650 5.473502 2.625125 5.183273 47 H 3.465306 4.391186 6.574232 3.943024 5.961785 48 H 4.611166 3.470748 4.882390 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432217 0.000000 9 N 9.180687 11.266011 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951101 0.000000 11 C 2.203915 1.321597 5.668708 11.343280 2.086470 12 C 2.432577 3.602784 3.376639 10.052653 3.471741 13 C 3.301279 4.418384 2.972955 10.017341 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940694 3.172763 10.364940 6.788752 16 C 4.705868 6.430172 1.304637 8.894602 5.979293 17 C 6.019012 8.034519 2.306626 7.760896 7.335299 18 C 5.233568 7.363960 1.378587 6.863107 6.539273 19 C 8.245628 10.389567 6.487468 1.163013 9.101156 20 C 5.623012 7.863529 2.462836 5.393642 6.844611 21 C 6.532182 8.787265 3.732538 4.832382 7.708862 22 C 7.258692 9.510341 4.877772 3.510083 8.326673 23 C 7.189268 9.399156 5.090238 2.592328 8.164233 24 C 6.370175 8.537821 4.251958 3.511639 7.347955 25 C 5.536018 7.732294 2.870937 4.834363 6.648155 26 C 4.037250 4.386132 4.430075 11.353619 4.670799 27 C 4.414882 4.498184 5.186819 11.521176 4.799499 28 C 5.503854 5.081559 6.536378 12.835305 5.652961 29 C 6.196280 5.542024 7.211426 13.926232 6.328016 30 C 5.934071 5.447010 6.692510 13.798060 6.230420 31 C 4.923369 4.889165 5.367316 12.578116 5.451627 32 H 2.100731 2.150797 6.350324 9.650685 1.081825 33 H 3.232730 2.148603 6.165633 12.289097 3.146427 34 H 3.241760 5.025677 1.920199 8.168918 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887759 8.923056 3.350449 7.716744 8.187721 37 H 6.896470 9.106718 4.073179 5.635865 8.097478 38 H 8.087402 10.319542 5.836200 3.491699 9.123146 39 H 6.634116 8.687587 4.891994 3.494971 7.491801 40 H 5.129382 7.219094 2.524412 5.648661 6.218990 41 H 4.202758 4.560323 4.929565 10.713065 4.599593 42 H 7.145100 6.270100 8.284602 14.927880 7.155435 43 H 6.730299 6.118321 7.453594 14.711012 6.999419 44 H 3.259958 3.959144 4.090247 10.984728 4.117629 45 H 2.517240 4.185974 2.765746 9.229138 3.746818 46 H 5.642990 6.971458 2.991175 9.638867 6.673583 47 H 6.639224 7.929342 3.469876 10.543115 7.748052 48 H 6.090165 6.953729 4.180073 11.327871 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212309 4.789184 4.818858 3.915598 4.673362 18 C 6.673988 4.387660 4.272270 3.671221 4.347379 19 C 10.380650 8.974896 8.933166 8.921608 9.263518 20 C 7.389529 5.369211 5.285663 4.934194 5.478727 21 C 8.377034 6.411814 6.530862 6.146938 6.769664 22 C 9.257468 7.492602 7.598031 7.345312 7.885371 23 C 9.261818 7.685196 7.633260 7.544547 7.934295 24 C 8.377620 6.841157 6.601971 6.599744 6.872356 25 C 7.400277 5.642011 5.346229 5.237602 5.562117 26 C 3.316567 2.517995 1.524988 2.537873 2.998597 27 C 3.738423 3.586334 2.534190 3.623005 3.665292 28 C 4.405991 4.728158 3.809514 4.770664 4.657434 29 C 4.714836 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399276 3.851600 4.424443 4.636971 31 C 3.686114 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221129 6.633466 7.639457 33 H 1.081077 2.860789 3.591897 4.875291 5.920103 34 H 4.387218 2.659585 1.923776 2.478442 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130621 5.747295 5.878159 4.951790 5.672471 37 H 8.617678 6.563656 6.822155 6.313203 7.047744 38 H 10.093556 8.353485 8.559685 8.276409 8.864258 39 H 8.628676 7.298809 6.943590 7.075685 7.214168 40 H 6.852814 5.155129 4.629938 4.613452 4.790144 41 H 4.023690 3.825699 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059784 43 H 5.028743 5.080241 4.700942 5.099463 5.349542 44 H 2.723949 1.091256 2.189299 2.815841 4.227070 45 H 3.301491 1.091359 2.177626 2.730557 4.176700 46 H 6.078975 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297917 6.766872 27 C 4.873190 7.238631 6.555017 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992234 8.555867 12.917002 9.551130 30 C 5.874658 8.222253 7.968544 12.737741 9.099772 31 C 4.533178 6.860410 6.616168 11.497046 7.771501 32 H 6.762820 7.931666 7.047680 8.894250 7.142141 33 H 5.733411 7.629110 7.224375 11.296853 8.087428 34 H 2.433856 4.184538 3.169449 7.105949 3.781331 35 H 2.119229 4.263438 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867091 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034316 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058955 9.632283 13.934540 10.621398 43 H 6.520281 8.783564 8.671075 13.632542 9.877079 44 H 3.385062 5.144567 5.013271 9.890841 6.134805 45 H 2.553283 3.924046 3.538630 8.137546 4.485994 46 H 2.767200 4.798652 4.189572 8.574602 5.085539 47 H 2.690895 4.482728 4.394985 9.433022 5.580774 48 H 3.436289 5.707284 5.403941 10.242491 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081599 9.037362 7.929039 6.717923 27 C 8.704114 9.612667 9.368726 8.147025 7.061725 28 C 10.087423 10.996187 10.727835 9.484154 8.423181 29 C 10.850229 11.858674 11.716590 10.527372 9.385016 30 C 10.333484 11.441871 11.462633 10.367935 9.136652 31 C 8.979490 10.111665 10.193814 9.151515 7.888630 32 H 7.913712 8.364057 8.099014 7.338888 6.830137 33 H 9.102868 10.067575 10.128238 9.226206 8.169202 34 H 5.111066 6.005543 5.852685 4.735870 3.543508 35 H 6.804321 8.074474 8.403944 7.546634 6.171402 36 H 2.932414 4.252806 5.275469 5.287844 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255294 9.049231 8.674144 7.400717 6.416712 42 H 11.927480 12.924907 12.753910 11.544069 10.423581 43 H 11.064543 12.225133 12.328828 11.279848 10.015881 44 H 7.099233 8.258186 8.572062 7.795139 6.558499 45 H 5.426099 6.528204 6.829022 6.110365 4.919288 46 H 6.442522 7.429534 7.308336 6.150650 4.920404 47 H 6.778746 7.934586 8.089216 7.123595 5.811789 48 H 7.832750 8.935562 8.935737 7.822560 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641969 5.633951 6.461284 7.226137 7.233152 33 H 3.159580 3.675732 4.089457 4.089973 3.621215 34 H 3.196343 3.611276 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302341 8.314803 9.602634 10.032606 9.217937 37 H 8.342176 9.147966 10.518382 11.167563 10.526380 38 H 10.059770 10.636401 12.022195 12.855329 12.392430 39 H 8.152418 8.185667 9.468499 10.604084 10.586475 40 H 5.899041 6.126383 7.465025 8.475717 8.319288 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654138 4.734220 5.439200 5.222371 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666692 3.192152 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490859 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012590 4.964662 0.000000 35 H 2.833296 7.123864 4.786842 3.481434 0.000000 36 H 7.858160 8.734140 8.552667 5.226872 5.206688 37 H 9.148972 8.367989 9.279028 5.639148 6.817557 38 H 11.046147 9.117415 10.907629 7.028888 8.943162 39 H 9.447336 7.395284 9.501457 5.023918 8.084839 40 H 7.130747 6.469620 7.582264 2.759459 5.630028 41 H 3.369485 5.291255 4.230546 3.170956 4.522797 42 H 3.390732 8.010129 4.857157 6.933383 6.064861 43 H 2.136295 8.022631 4.128647 6.557717 4.576864 44 H 2.807659 5.154801 2.684977 3.642344 2.563056 45 H 4.106987 4.595871 3.790688 2.555956 3.020456 46 H 4.248092 7.417253 6.255345 2.653779 3.062839 47 H 4.428316 8.595657 6.840216 3.884644 2.513980 48 H 3.064998 7.890091 5.743620 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313144 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762706 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809939 10.094667 7.337690 5.436649 42 H 11.095403 12.250692 13.926893 11.579336 9.494004 43 H 9.730044 11.174304 13.144506 11.550562 9.240094 44 H 6.035827 7.110394 9.065762 8.310226 6.115993 45 H 4.829711 5.526719 7.346543 6.682423 4.607633 46 H 5.809677 6.878673 8.454963 6.376966 4.040921 47 H 5.372872 6.965427 8.864078 7.541856 5.154620 48 H 6.703385 8.112802 9.925000 8.087715 5.702601 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987246 4.531879 0.000000 45 H 4.567289 7.200093 6.086206 1.772392 0.000000 46 H 3.494979 6.393853 6.057146 4.767435 4.407279 47 H 4.896818 6.873349 5.984930 4.911369 4.822661 48 H 3.556674 5.131636 4.543201 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496175868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000006 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2251 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2210 1156. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 0.000000092 -0.000000136 2 9 0.000000219 0.000000701 0.000000370 3 9 0.000000123 0.000000789 0.000000172 4 8 -0.000000047 0.000000149 0.000000058 5 7 0.000000385 -0.000000053 0.000000539 6 7 0.000000046 -0.000000159 0.000000357 7 7 0.000000470 0.000000012 0.000000689 8 7 -0.000000087 -0.000000191 -0.000000122 9 7 -0.000000349 -0.000001505 -0.000000674 10 6 0.000000305 -0.000000357 0.000000691 11 6 0.000000136 0.000000038 0.000000679 12 6 0.000000217 0.000000219 0.000000330 13 6 0.000000047 0.000000203 0.000000111 14 6 -0.000000036 0.000000391 -0.000000063 15 6 -0.000000117 0.000000522 -0.000000265 16 6 -0.000000082 0.000000076 -0.000000084 17 6 -0.000000079 -0.000000292 -0.000000249 18 6 -0.000000068 -0.000000238 -0.000000377 19 6 -0.000000569 -0.000001172 -0.000000832 20 6 -0.000000222 -0.000000548 -0.000000406 21 6 -0.000000218 -0.000000798 -0.000000395 22 6 -0.000000268 -0.000001036 -0.000000464 23 6 -0.000000229 -0.000001072 -0.000000528 24 6 -0.000000283 -0.000000822 -0.000000487 25 6 -0.000000299 -0.000000542 -0.000000458 26 6 0.000000133 0.000000499 0.000000207 27 6 0.000000059 0.000000547 0.000000176 28 6 0.000000157 0.000000784 0.000000197 29 6 0.000000205 0.000000960 0.000000367 30 6 0.000000220 0.000000941 0.000000431 31 6 0.000000224 0.000000692 0.000000332 32 1 0.000000329 -0.000000445 0.000000626 33 1 0.000000387 0.000000314 0.000000742 34 1 0.000000002 -0.000000031 -0.000000191 35 1 0.000000060 0.000000436 0.000000079 36 1 -0.000000184 -0.000000334 -0.000000285 37 1 -0.000000191 -0.000000792 -0.000000322 38 1 -0.000000305 -0.000001189 -0.000000511 39 1 -0.000000354 -0.000000793 -0.000000621 40 1 -0.000000232 -0.000000387 -0.000000426 41 1 0.000000042 0.000000383 0.000000043 42 1 0.000000250 0.000001146 0.000000403 43 1 0.000000307 0.000001083 0.000000508 44 1 0.000000248 0.000000203 0.000000502 45 1 0.000000160 -0.000000059 0.000000239 46 1 -0.000000163 0.000000390 -0.000000362 47 1 -0.000000164 0.000000551 -0.000000381 48 1 -0.000000080 0.000000694 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000034 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -1.73D-11 DEPred=-5.00D-12 R= 3.46D+00 Trust test= 3.46D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.71598235D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 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0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 -0.00000 0.00000 0.00000 0.00000 0.91814 D31 3.03379 -0.00000 0.00000 0.00000 0.00000 3.03379 D32 -1.13545 0.00000 0.00000 0.00000 0.00000 -1.13545 D33 3.04830 -0.00000 0.00000 0.00000 0.00000 3.04830 D34 -1.11923 -0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 0.00000 0.00000 0.00000 0.00000 0.99471 D36 -1.14767 -0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08192 0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 -0.00000 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0.00000 0.00000 0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.091682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964723 7.977458 6.695195 2 9 0 -2.003125 10.812778 2.790489 3 9 0 2.382330 9.359609 -0.049474 4 8 0 1.084524 8.430851 4.470815 5 7 0 1.112619 11.208231 5.094552 6 7 0 2.114128 10.936093 5.958482 7 7 0 2.699045 12.629211 4.575605 8 7 0 -0.487529 7.380562 6.491538 9 7 0 3.764028 4.202916 11.977358 10 6 0 3.038418 11.812921 5.606694 11 6 0 1.479365 12.215158 4.279700 12 6 0 -0.110885 10.438687 5.110348 13 6 0 -0.054233 9.196519 4.177880 14 6 0 -1.351270 8.341297 4.376553 15 6 0 -1.364437 7.115307 3.453921 16 6 0 -1.472846 7.893720 5.807507 17 6 0 -2.182971 7.278219 8.052155 18 6 0 -0.862871 7.032148 7.771470 19 6 0 2.980639 4.685589 11.266071 20 6 0 0.124824 6.437177 8.682566 21 6 0 -0.109525 6.367883 10.064134 22 6 0 0.820624 5.792443 10.914126 23 6 0 2.016766 5.277918 10.392553 24 6 0 2.266469 5.349283 9.015134 25 6 0 1.326693 5.924102 8.173678 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183166 9.291826 1.968383 28 6 0 1.294973 9.718858 0.653792 29 6 0 0.327563 10.500706 0.041345 30 6 0 -0.791198 10.863464 0.784799 31 6 0 -0.900687 10.436260 2.098351 32 1 0 3.989784 11.868463 6.118713 33 1 0 0.834748 12.611513 3.507625 34 1 0 0.911035 7.992841 5.326937 35 1 0 -2.211547 8.973731 4.140465 36 1 0 -2.733158 7.070290 8.958599 37 1 0 -1.019404 6.782773 10.485354 38 1 0 0.631874 5.746144 11.981243 39 1 0 3.191867 4.952053 8.611908 40 1 0 1.515563 5.972997 7.107184 41 1 0 1.958830 8.682238 2.414584 42 1 0 0.449147 10.815768 -0.988878 43 1 0 -1.580375 11.473018 0.358548 44 1 0 -0.939870 11.090007 4.828560 45 1 0 -0.258177 10.114523 6.141990 46 1 0 -0.481620 6.497546 3.633671 47 1 0 -2.257032 6.511275 3.636146 48 1 0 -1.367292 7.422579 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920411 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246253 4.793736 0.000000 5 N 5.442855 3.895247 5.611645 2.846696 0.000000 6 N 5.923765 5.196457 6.217135 3.090223 1.350354 7 N 7.629530 5.347567 5.672914 4.499321 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377567 9 N 9.350106 12.702319 13.158467 9.022380 10.172385 10 C 7.206477 5.860756 6.200115 4.067717 2.082461 11 C 6.598684 4.038831 5.264147 3.809647 1.346250 12 C 4.088249 3.016996 5.831320 2.422687 1.445478 13 C 4.036575 2.887098 4.882003 1.403149 2.499762 14 C 2.848106 3.008112 5.879323 2.439262 3.847801 15 C 3.716191 3.810428 5.599012 2.960092 5.057618 16 C 1.738016 4.231371 7.163479 2.935200 4.263673 17 C 1.715054 6.341182 9.529457 4.983079 5.920585 18 C 2.543572 6.356377 8.781547 4.079588 5.339299 19 C 8.190033 11.585157 12.257487 7.987348 9.171805 20 C 3.983391 7.641377 9.480795 4.757584 6.050830 21 C 4.700280 8.732052 10.837196 6.080033 7.044100 22 C 6.074744 9.958454 11.634609 6.967574 7.955090 23 C 6.765589 10.226710 11.217386 6.773259 8.003431 24 C 6.297204 9.318016 9.912782 5.616394 7.143501 25 C 4.981809 7.997848 8.974258 4.478127 6.119547 26 C 5.266010 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667494 28 C 7.594474 4.079165 1.343870 4.033971 4.687412 29 C 7.840896 3.617635 2.352110 4.947474 5.162538 30 C 6.927195 2.343956 3.609552 4.798193 4.724124 31 C 5.606864 1.355061 4.068234 3.686640 3.691417 32 H 7.989831 6.935885 6.850166 4.793044 3.124563 33 H 6.787565 3.435586 5.061901 4.297448 2.136527 34 H 4.110215 4.783090 5.739212 0.977188 3.230073 35 H 2.843674 2.290845 6.229622 3.356775 4.117444 36 H 2.449403 7.251535 10.609174 6.046985 6.844225 37 H 4.424572 8.741830 11.366374 6.581591 7.293212 38 H 6.771748 10.820535 12.683035 7.988684 8.802956 39 H 7.122531 9.758328 9.751996 5.804444 7.472271 40 H 4.925501 7.378246 7.964809 3.630052 5.623231 41 H 6.562143 4.514155 2.590321 2.248487 3.778749 42 H 8.874429 4.505248 2.596166 5.991643 6.132074 43 H 7.368070 2.555185 4.509547 5.767774 5.454545 44 H 4.155998 2.315406 6.150325 3.361141 2.073026 45 H 3.492631 3.842521 6.773212 2.725881 2.042647 46 H 4.210566 4.652651 5.473497 2.625125 5.183273 47 H 3.465299 4.391189 6.574229 3.943025 5.961785 48 H 4.611162 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432213 0.000000 9 N 9.180670 11.265992 7.633308 0.000000 10 C 1.321701 1.358179 5.732456 9.951082 0.000000 11 C 2.203915 1.321597 5.668705 11.343264 2.086470 12 C 2.432576 3.602784 3.376637 10.052642 3.471741 13 C 3.301280 4.418382 2.972954 10.017337 4.295527 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742095 6.940692 3.172765 10.364948 6.788751 16 C 4.705870 6.430173 1.304637 8.894602 5.979294 17 C 6.019018 8.034525 2.306626 7.760896 7.335305 18 C 5.233568 7.363960 1.378587 6.863107 6.539273 19 C 8.245614 10.389550 6.487468 1.163013 9.101139 20 C 5.623008 7.863525 2.462836 5.393642 6.844606 21 C 6.532194 8.787277 3.732539 4.832382 7.708874 22 C 7.258698 9.510347 4.877774 3.510083 8.326679 23 C 7.189257 9.399143 5.090238 2.592327 8.164219 24 C 6.370147 8.537792 4.251957 3.511639 7.347923 25 C 5.535991 7.732267 2.870936 4.834363 6.648127 26 C 4.037250 4.386129 4.430074 11.353615 4.670798 27 C 4.414883 4.498181 5.186818 11.521173 4.799498 28 C 5.503855 5.081555 6.536377 12.835303 5.652959 29 C 6.196280 5.542019 7.211426 13.926229 6.328014 30 C 5.934070 5.447006 6.692510 13.798056 6.230418 31 C 4.923368 4.889161 5.367316 12.578112 5.451625 32 H 2.100731 2.150797 6.350321 9.650662 1.081825 33 H 3.232730 2.148603 6.165630 12.289082 3.146427 34 H 3.241761 5.025674 1.920199 8.168916 4.381441 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887766 8.923063 3.350449 7.716745 8.187728 37 H 6.896496 9.106746 4.073182 5.635864 8.097507 38 H 8.087416 10.319558 5.836202 3.491699 9.123163 39 H 6.634074 8.687541 4.891992 3.494972 7.491753 40 H 5.129339 7.219051 2.524409 5.648661 6.218944 41 H 4.202761 4.560321 4.929563 10.713063 4.599593 42 H 7.145100 6.270095 8.284602 14.927877 7.155432 43 H 6.730298 6.118316 7.453595 14.711008 6.999416 44 H 3.259957 3.959146 4.090243 10.984716 4.117629 45 H 2.517238 4.185974 2.765742 9.229125 3.746817 46 H 5.642991 6.971455 2.991179 9.638877 6.673582 47 H 6.639225 7.929339 3.469879 10.543126 7.748051 48 H 6.090166 6.953726 4.180075 11.327878 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897254 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969482 2.522981 1.504239 2.481340 17 C 7.212315 4.789189 4.818859 3.915598 4.673359 18 C 6.673988 4.387660 4.272269 3.671221 4.347380 19 C 10.380636 8.974886 8.933162 8.921608 9.263525 20 C 7.389525 5.369207 5.285662 4.934194 5.478731 21 C 8.377044 6.411820 6.530867 6.146940 6.769665 22 C 9.257474 7.492605 7.598034 7.345314 7.885374 23 C 9.261807 7.685188 7.633258 7.544548 7.934301 24 C 8.377595 6.841140 6.601962 6.599744 6.872366 25 C 7.400254 5.641994 5.346220 5.237601 5.562126 26 C 3.316564 2.517995 1.524987 2.537873 2.998596 27 C 3.738420 3.586335 2.534189 3.623003 3.665289 28 C 4.405988 4.728159 3.809514 4.770663 4.657431 29 C 4.714832 5.088308 4.354032 5.125969 5.096025 30 C 4.381423 4.399277 3.851600 4.424444 4.636971 31 C 3.686110 3.113827 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639456 33 H 1.081077 2.860789 3.591895 4.875290 5.920100 34 H 4.387216 2.659585 1.923776 2.478442 3.075066 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130628 5.747299 5.878160 4.951789 5.672469 37 H 8.617702 6.563673 6.822166 6.313206 7.047742 38 H 10.093570 8.353493 8.559691 8.276411 8.864259 39 H 8.628638 7.298784 6.943577 7.075683 7.214180 40 H 6.852777 5.155102 4.629922 4.613450 4.790157 41 H 4.023689 3.825700 2.725091 3.862943 3.818324 42 H 5.547752 6.136480 5.437899 6.176760 6.059783 43 H 5.028739 5.080241 4.700942 5.099464 5.349543 44 H 2.723951 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176700 46 H 6.078972 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406812 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248259 5.758514 10.297914 6.766872 27 C 4.873189 7.238630 6.555016 10.530685 7.372202 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579245 8.992234 8.555867 12.917000 9.551130 30 C 5.874659 8.222255 7.968544 12.737738 9.099772 31 C 4.533179 6.860412 6.616169 11.497043 7.771501 32 H 6.762821 7.931673 7.047680 8.894230 7.142137 33 H 5.733412 7.629115 7.224375 11.296840 8.087424 34 H 2.433858 4.184540 3.169450 7.105947 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829292 2.742227 2.729808 4.583454 2.163039 38 H 6.867092 5.070339 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675855 3.408422 40 H 3.782714 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275430 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520283 8.783567 8.671076 13.632539 9.877079 44 H 3.385063 5.144569 5.013269 9.890830 6.134800 45 H 2.553285 3.924052 3.538629 8.137534 4.485988 46 H 2.767200 4.798650 4.189574 8.574611 5.085544 47 H 2.690894 4.482725 4.394986 9.433032 5.580778 48 H 3.436289 5.707282 5.403942 10.242498 6.526976 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039567 9.081602 9.037360 7.929031 6.717915 27 C 8.704118 9.612671 9.368724 8.147017 7.061717 28 C 10.087427 10.996190 10.727833 9.484146 8.423174 29 C 10.850234 11.858677 11.716588 10.527365 9.385009 30 C 10.333489 11.441875 11.462631 10.367928 9.136645 31 C 8.979495 10.111668 10.193812 9.151508 7.888623 32 H 7.913725 8.364064 8.098999 7.338853 6.830106 33 H 9.102877 10.067580 10.128228 9.226183 8.169181 34 H 5.111073 6.005548 5.852684 4.735863 3.543499 35 H 6.804322 8.074475 8.403944 7.546632 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255298 9.049235 8.674142 7.400709 6.416703 42 H 11.927484 12.924910 12.753909 11.544063 10.423575 43 H 11.064547 12.225136 12.328826 11.279842 10.015876 44 H 7.099237 8.258186 8.572053 7.795122 6.558482 45 H 5.426105 6.528206 6.829011 6.110344 4.919268 46 H 6.442524 7.429538 7.308345 6.150662 4.920416 47 H 6.778745 7.934588 8.089224 7.123609 5.811803 48 H 7.832751 8.935565 8.935744 7.822569 6.540419 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641968 5.633950 6.461283 7.226135 7.233149 33 H 3.159576 3.675728 4.089453 4.089968 3.621210 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000779 5.057817 4.104750 36 H 7.302342 8.314802 9.602634 10.032606 9.217939 37 H 8.342186 9.147975 10.518391 11.167572 10.526390 38 H 10.059776 10.636407 12.022201 12.855335 12.392436 39 H 8.152406 8.185654 9.468487 10.604072 10.586464 40 H 5.899028 6.126369 7.465012 8.475705 8.319277 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462660 4.491469 5.717443 6.140855 5.435488 46 H 3.324067 3.654134 4.734217 5.439198 5.222370 47 H 4.008189 4.727352 5.639128 5.959722 5.405590 48 H 2.666691 3.192150 3.927894 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490857 0.000000 33 H 3.119217 4.162229 0.000000 34 H 4.435809 5.012588 4.964659 0.000000 35 H 2.833297 7.123864 4.786842 3.481434 0.000000 36 H 7.858162 8.734149 8.552673 5.226874 5.206687 37 H 9.148982 8.368019 9.279050 5.639160 6.817559 38 H 11.046153 9.117434 10.907642 7.028895 8.943163 39 H 9.447325 7.395229 9.501423 5.023905 8.084837 40 H 7.130735 6.469571 7.582231 2.759439 5.630025 41 H 3.369485 5.291255 4.230544 3.170953 4.522795 42 H 3.390732 8.010126 4.857152 6.933382 6.064862 43 H 2.136296 8.022627 4.128641 6.557717 4.576867 44 H 2.807662 5.154801 2.684980 3.642344 2.563057 45 H 4.106988 4.595869 3.790689 2.555955 3.020458 46 H 4.248092 7.417252 6.255341 2.653779 3.062839 47 H 4.428317 8.595656 6.840213 3.884645 2.513980 48 H 3.064998 7.890090 5.743615 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313135 0.000000 38 H 4.713085 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809947 10.094674 7.337676 5.436632 42 H 11.095403 12.250701 13.926899 11.579325 9.493993 43 H 9.730047 11.174313 13.144511 11.550551 9.240084 44 H 6.035829 7.110408 9.065767 8.310202 6.115968 45 H 4.829717 5.526738 7.346550 6.682395 4.607601 46 H 5.809674 6.878671 8.454965 6.376982 4.040939 47 H 5.372867 6.965420 8.864076 7.541875 5.154641 48 H 6.703383 8.112801 9.925001 8.087727 5.702613 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494974 6.393851 6.057146 4.767436 4.407280 47 H 4.896814 6.873348 5.984932 4.911370 4.822663 48 H 3.556671 5.131635 4.543202 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498980575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000004 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3328 1965. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000063 -0.000000105 2 9 0.000000211 0.000000669 0.000000419 3 9 0.000000105 0.000000816 0.000000159 4 8 0.000000043 0.000000074 -0.000000063 5 7 0.000000161 0.000000005 0.000000483 6 7 0.000000313 -0.000000306 0.000000470 7 7 0.000000324 -0.000000083 0.000000806 8 7 -0.000000163 -0.000000032 -0.000000284 9 7 -0.000000505 -0.000001432 -0.000000813 10 6 0.000000275 -0.000000199 0.000000547 11 6 0.000000472 0.000000148 0.000000662 12 6 0.000000159 0.000000016 0.000000365 13 6 0.000000075 0.000000293 0.000000115 14 6 0.000000011 0.000000307 -0.000000032 15 6 -0.000000109 0.000000504 -0.000000264 16 6 0.000000020 0.000000103 -0.000000153 17 6 -0.000000182 -0.000000195 -0.000000209 18 6 -0.000000202 -0.000000358 -0.000000227 19 6 -0.000000172 -0.000001386 -0.000000477 20 6 -0.000000202 -0.000000570 -0.000000324 21 6 -0.000000248 -0.000000751 -0.000000396 22 6 -0.000000335 -0.000000978 -0.000000492 23 6 -0.000000401 -0.000001001 -0.000000601 24 6 -0.000000324 -0.000000792 -0.000000654 25 6 -0.000000223 -0.000000592 -0.000000477 26 6 0.000000094 0.000000531 0.000000198 27 6 0.000000129 0.000000549 0.000000111 28 6 0.000000129 0.000000764 0.000000237 29 6 0.000000219 0.000000978 0.000000343 30 6 0.000000261 0.000000926 0.000000393 31 6 0.000000188 0.000000722 0.000000316 32 1 0.000000260 -0.000000434 0.000000617 33 1 0.000000367 0.000000303 0.000000713 34 1 -0.000000091 -0.000000023 -0.000000003 35 1 0.000000038 0.000000484 0.000000047 36 1 -0.000000123 -0.000000367 -0.000000283 37 1 -0.000000177 -0.000000756 -0.000000319 38 1 -0.000000279 -0.000001184 -0.000000463 39 1 -0.000000323 -0.000000854 -0.000000618 40 1 -0.000000249 -0.000000419 -0.000000461 41 1 0.000000035 0.000000414 0.000000039 42 1 0.000000250 0.000001134 0.000000417 43 1 0.000000290 0.000001075 0.000000518 44 1 0.000000207 0.000000250 0.000000394 45 1 0.000000111 -0.000000077 0.000000308 46 1 -0.000000168 0.000000403 -0.000000372 47 1 -0.000000165 0.000000562 -0.000000375 48 1 -0.000000072 0.000000696 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001432 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000039 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 7.73D-12 DEPred=-4.09D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.11280919D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56633 -0.00000 0.00000 0.00000 0.00000 -1.56632 D15 2.57043 0.00000 0.00000 0.00000 0.00000 2.57044 D16 0.53113 0.00000 0.00000 0.00000 0.00000 0.53114 D17 1.54005 -0.00000 0.00000 0.00001 0.00001 1.54006 D18 -0.60637 0.00000 0.00000 0.00001 0.00001 -0.60636 D19 -2.64567 0.00000 0.00000 0.00001 0.00001 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 -0.00000 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0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.375061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977468 6.695198 2 9 0 -2.003130 10.812766 2.790481 3 9 0 2.382342 9.359621 -0.049468 4 8 0 1.084528 8.430856 4.470819 5 7 0 1.112610 11.208238 5.094552 6 7 0 2.114118 10.936104 5.958485 7 7 0 2.699029 12.629228 4.575614 8 7 0 -0.487527 7.380560 6.491537 9 7 0 3.764021 4.202890 11.977350 10 6 0 3.038404 11.812937 5.606702 11 6 0 1.479353 12.215169 4.279704 12 6 0 -0.110891 10.438689 5.110345 13 6 0 -0.054231 9.196520 4.177880 14 6 0 -1.351266 8.341294 4.376552 15 6 0 -1.364427 7.115301 3.453923 16 6 0 -1.472842 7.893721 5.807507 17 6 0 -2.182965 7.278231 8.052159 18 6 0 -0.862867 7.032152 7.771471 19 6 0 2.980634 4.685569 11.266066 20 6 0 0.124826 6.437177 8.682566 21 6 0 -0.109506 6.367913 10.064138 22 6 0 0.820640 5.792467 10.914128 23 6 0 2.016763 5.277905 10.392549 24 6 0 2.266451 5.349241 9.015126 25 6 0 1.326677 5.924066 8.173671 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183173 9.291833 1.968386 28 6 0 1.294980 9.718863 0.653794 29 6 0 0.327566 10.500704 0.041344 30 6 0 -0.791198 10.863456 0.784794 31 6 0 -0.900688 10.436253 2.098347 32 1 0 3.989768 11.868484 6.118724 33 1 0 0.834736 12.611521 3.507628 34 1 0 0.911038 7.992847 5.326941 35 1 0 -2.211545 8.973724 4.140460 36 1 0 -2.733150 7.070304 8.958605 37 1 0 -1.019371 6.782833 10.485361 38 1 0 0.631902 5.746192 11.981249 39 1 0 3.191835 4.951981 8.611895 40 1 0 1.515535 5.972939 7.107174 41 1 0 1.958840 8.682250 2.414589 42 1 0 0.449151 10.815766 -0.988879 43 1 0 -1.580379 11.473004 0.358541 44 1 0 -0.939877 11.090006 4.828551 45 1 0 -0.258188 10.114528 6.141988 46 1 0 -0.481607 6.497544 3.633677 47 1 0 -2.257020 6.511267 3.636147 48 1 0 -1.367279 7.422571 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642177 4.246252 4.793738 0.000000 5 N 5.442842 3.895251 5.611644 2.846696 0.000000 6 N 5.923752 5.196460 6.217133 3.090222 1.350354 7 N 7.629517 5.347573 5.672918 4.499325 2.192085 8 N 2.556217 5.270190 7.411989 2.767269 4.377570 9 N 9.350106 12.702325 13.158468 9.022383 10.172403 10 C 7.206463 5.860760 6.200116 4.067719 2.082461 11 C 6.598672 4.038837 5.264149 3.809650 1.346250 12 C 4.088238 3.016997 5.831318 2.422687 1.445479 13 C 4.036571 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716198 3.810425 5.599017 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935199 4.263671 17 C 1.715054 6.341177 9.529458 4.983077 5.920575 18 C 2.543572 6.356375 8.781548 4.079587 5.339297 19 C 8.190032 11.585162 12.257489 7.987351 9.171821 20 C 3.983391 7.641377 9.480795 4.757583 6.050833 21 C 4.700281 8.732045 10.837188 6.080022 7.044082 22 C 6.074745 9.958450 11.634601 6.967565 7.955079 23 C 6.765588 10.226713 11.217387 6.773260 8.003443 24 C 6.297203 9.318027 9.912792 5.616406 7.143535 25 C 4.981807 7.997858 8.974268 4.478141 6.119580 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424586 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162540 30 C 6.927192 2.343956 3.609552 4.798194 4.724127 31 C 5.606860 1.355062 4.068234 3.686641 3.691419 32 H 7.989817 6.935890 6.850168 4.793047 3.124562 33 H 6.787555 3.435594 5.061903 4.297452 2.136527 34 H 4.110211 4.783090 5.739215 0.977188 3.230073 35 H 2.843674 2.290841 6.229624 3.356775 4.117444 36 H 2.449404 7.251531 10.609176 6.046982 6.844214 37 H 4.424574 8.741814 11.366359 6.581572 7.293173 38 H 6.771750 10.820526 12.683023 7.988670 8.802932 39 H 7.122529 9.758346 9.752014 5.804466 7.472323 40 H 4.925497 7.378263 7.964829 3.630082 5.623286 41 H 6.562145 4.514155 2.590321 2.248489 3.778746 42 H 8.874429 4.505248 2.596165 5.991645 6.132076 43 H 7.368066 2.555185 4.509546 5.767775 5.454548 44 H 4.155989 2.315404 6.150320 3.361141 2.073026 45 H 3.492616 3.842519 6.773213 2.725884 2.042647 46 H 4.210573 4.652649 5.473504 2.625125 5.183273 47 H 3.465310 4.391185 6.574234 3.943024 5.961785 48 H 4.611169 3.470747 4.882392 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432217 0.000000 9 N 9.180691 11.266015 7.633308 0.000000 10 C 1.321700 1.358179 5.732459 9.951106 0.000000 11 C 2.203915 1.321597 5.668709 11.343284 2.086470 12 C 2.432577 3.602784 3.376640 10.052656 3.471741 13 C 3.301279 4.418384 2.972956 10.017342 4.295528 14 C 4.609169 5.901771 2.478349 10.053093 5.730164 15 C 5.742093 6.940695 3.172761 10.364937 6.788752 16 C 4.705866 6.430171 1.304637 8.894602 5.979291 17 C 6.019006 8.034514 2.306626 7.760895 7.335293 18 C 5.233565 7.363958 1.378587 6.863107 6.539270 19 C 8.245632 10.389570 6.487468 1.163013 9.101160 20 C 5.623010 7.863528 2.462835 5.393642 6.844609 21 C 6.532171 8.787254 3.732537 4.832383 7.708850 22 C 7.258684 9.510332 4.877772 3.510084 8.326663 23 C 7.189271 9.399158 5.090238 2.592328 8.164235 24 C 6.370188 8.537834 4.251959 3.511639 7.347968 25 C 5.536030 7.732306 2.870938 4.834363 6.648168 26 C 4.037250 4.386134 4.430075 11.353619 4.670801 27 C 4.414881 4.498185 5.186820 11.521176 4.799500 28 C 5.503854 5.081560 6.536378 12.835305 5.652961 29 C 6.196281 5.542026 7.211426 13.926232 6.328018 30 C 5.934073 5.447013 6.692510 13.798060 6.230423 31 C 4.923370 4.889167 5.367316 12.578117 5.451629 32 H 2.100731 2.150797 6.350324 9.650689 1.081825 33 H 3.232730 2.148603 6.165634 12.289100 3.146427 34 H 3.241760 5.025677 1.920198 8.168918 4.381443 35 H 5.086011 6.137248 3.322344 10.949205 6.145971 36 H 6.887753 8.923050 3.350449 7.716743 8.187714 37 H 6.896450 9.106698 4.073177 5.635866 8.097457 38 H 8.087388 10.319527 5.836199 3.491699 9.123130 39 H 6.634137 8.687608 4.891995 3.494971 7.491825 40 H 5.129405 7.219117 2.524414 5.648662 6.219014 41 H 4.202757 4.560323 4.929565 10.713065 4.599592 42 H 7.145101 6.270102 8.284602 14.927880 7.155437 43 H 6.730301 6.118325 7.453594 14.711013 6.999422 44 H 3.259958 3.959143 4.090249 10.984733 4.117629 45 H 2.517240 4.185974 2.765748 9.229144 3.746818 46 H 5.642990 6.971459 2.991173 9.638863 6.673583 47 H 6.639223 7.929342 3.469874 10.543112 7.748052 48 H 6.090165 6.953731 4.180071 11.327868 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212305 4.789182 4.818857 3.915599 4.673363 18 C 6.673987 4.387660 4.272269 3.671221 4.347378 19 C 10.380653 8.974899 8.933167 8.921608 9.263516 20 C 7.389528 5.369211 5.285663 4.934194 5.478726 21 C 8.377025 6.411808 6.530858 6.146937 6.769664 22 C 9.257461 7.492599 7.598028 7.345311 7.885370 23 C 9.261820 7.685199 7.633261 7.544547 7.934292 24 C 8.377631 6.841166 6.601975 6.599744 6.872352 25 C 7.400288 5.642020 5.346233 5.237603 5.562113 26 C 3.316569 2.517995 1.524987 2.537874 2.998597 27 C 3.738423 3.586334 2.534190 3.623005 3.665293 28 C 4.405991 4.728157 3.809514 4.770665 4.657435 29 C 4.714838 5.088307 4.354032 5.125969 5.096027 30 C 4.381429 4.399277 3.851600 4.424444 4.636971 31 C 3.686116 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591898 4.875292 5.920104 34 H 4.387218 2.659586 1.923776 2.478442 3.075065 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130617 5.747292 5.878157 4.951790 5.672473 37 H 8.617661 6.563644 6.822148 6.313201 7.047746 38 H 10.093544 8.353478 8.559680 8.276408 8.864258 39 H 8.628694 7.298823 6.943597 7.075686 7.214163 40 H 6.852834 5.155145 4.629947 4.613453 4.790137 41 H 4.023689 3.825698 2.725092 3.862946 3.818330 42 H 5.547757 6.136479 5.437900 6.176760 6.059785 43 H 5.028746 5.080241 4.700942 5.099462 5.349542 44 H 2.723948 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078975 4.224997 2.786266 2.169696 1.092385 47 H 6.849025 4.712088 3.515158 2.172001 1.093063 48 H 5.880958 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766872 27 C 4.873190 7.238631 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579245 8.992234 8.555867 12.917002 9.551130 30 C 5.874658 8.222253 7.968543 12.737741 9.099772 31 C 4.533177 6.860409 6.616168 11.497047 7.771501 32 H 6.762818 7.931660 7.047677 8.894253 7.142140 33 H 5.733411 7.629107 7.224374 11.296856 8.087428 34 H 2.433856 4.184536 3.169448 7.105949 3.781330 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829289 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058955 9.632283 13.934540 10.621398 43 H 6.520281 8.783564 8.671074 13.632542 9.877079 44 H 3.385063 5.144566 5.013272 9.890845 6.134807 45 H 2.553282 3.924042 3.538629 8.137551 4.485995 46 H 2.767200 4.798653 4.189572 8.574598 5.085537 47 H 2.690895 4.482731 4.394985 9.433019 5.580773 48 H 3.436289 5.707285 5.403940 10.242488 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039558 9.081596 9.037362 7.929042 6.717927 27 C 8.704110 9.612664 9.368725 8.147028 7.061728 28 C 10.087419 10.996183 10.727834 9.484156 8.423185 29 C 10.850226 11.858671 11.716589 10.527375 9.385019 30 C 10.333481 11.441869 11.462634 10.367938 9.136655 31 C 8.979487 10.111663 10.193815 9.151518 7.888634 32 H 7.913698 8.364046 8.099016 7.338903 6.830151 33 H 9.102860 10.067569 10.128240 9.226216 8.169211 34 H 5.111062 6.005539 5.852685 4.735874 3.543512 35 H 6.804320 8.074474 8.403944 7.546635 6.171403 36 H 2.932416 4.252806 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410169 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674144 7.400721 6.416715 42 H 11.927476 12.924903 12.753910 11.544072 10.423584 43 H 11.064539 12.225131 12.328828 11.279851 10.015885 44 H 7.099229 8.258184 8.572066 7.795148 6.558509 45 H 5.426094 6.528201 6.829026 6.110376 4.919299 46 H 6.442522 7.429533 7.308333 6.150644 4.920398 47 H 6.778748 7.934587 8.089213 7.123588 5.811782 48 H 7.832750 8.935561 8.935735 7.822556 6.540408 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641971 5.633952 6.461286 7.226139 7.233155 33 H 3.159581 3.675732 4.089457 4.089975 3.621218 34 H 3.196343 3.611276 4.996484 5.879399 5.636409 35 H 2.764714 4.042674 5.000779 5.057817 4.104749 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342169 9.147959 10.518375 11.167556 10.526374 38 H 10.059765 10.636395 12.022189 12.855324 12.392425 39 H 8.152425 8.185673 9.468505 10.604089 10.586481 40 H 5.899049 6.126391 7.465032 8.475724 8.319295 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987087 4.052826 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654139 4.734222 5.439201 5.222371 47 H 4.008190 4.727356 5.639132 5.959724 5.405589 48 H 2.666692 3.192154 3.927898 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012590 4.964662 0.000000 35 H 2.833296 7.123864 4.786844 3.481434 0.000000 36 H 7.858160 8.734133 8.552663 5.226870 5.206688 37 H 9.148965 8.367965 9.279013 5.639141 6.817554 38 H 11.046142 9.117397 10.907619 7.028882 8.943161 39 H 9.447343 7.395310 9.501474 5.023925 8.084841 40 H 7.130754 6.469646 7.582282 2.759470 5.630029 41 H 3.369485 5.291254 4.230545 3.170956 4.522798 42 H 3.390732 8.010131 4.857158 6.933383 6.064862 43 H 2.136295 8.022634 4.128650 6.557717 4.576864 44 H 2.807658 5.154800 2.684976 3.642344 2.563057 45 H 4.106987 4.595871 3.790687 2.555958 3.020455 46 H 4.248092 7.417253 6.255346 2.653778 3.062839 47 H 4.428316 8.595657 6.840217 3.884643 2.513980 48 H 3.064998 7.890092 5.743621 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809931 10.094661 7.337696 5.436657 42 H 11.095403 12.250686 13.926888 11.579341 9.494010 43 H 9.730044 11.174297 13.144501 11.550568 9.240100 44 H 6.035825 7.110384 9.065757 8.310240 6.116008 45 H 4.829707 5.526706 7.346536 6.682439 4.607650 46 H 5.809678 6.878674 8.454963 6.376958 4.040912 47 H 5.372875 6.965433 8.864081 7.541847 5.154609 48 H 6.703387 8.112802 9.925000 8.087710 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987245 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494981 6.393854 6.057145 4.767436 4.407279 47 H 4.896820 6.873350 5.984929 4.911369 4.822661 48 H 3.556676 5.131637 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495836402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000009 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2762 360. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2849 2420. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 0.000000073 -0.000000115 2 9 0.000000228 0.000000699 0.000000368 3 9 0.000000119 0.000000786 0.000000182 4 8 -0.000000055 0.000000176 0.000000072 5 7 0.000000295 -0.000000032 0.000000474 6 7 0.000000093 -0.000000212 0.000000482 7 7 0.000000392 -0.000000093 0.000000732 8 7 0.000000038 -0.000000227 -0.000000137 9 7 -0.000000337 -0.000001510 -0.000000663 10 6 0.000000334 -0.000000247 0.000000584 11 6 0.000000260 0.000000143 0.000000644 12 6 0.000000200 0.000000203 0.000000297 13 6 0.000000052 0.000000127 0.000000117 14 6 -0.000000027 0.000000389 -0.000000060 15 6 -0.000000130 0.000000539 -0.000000270 16 6 -0.000000271 0.000000148 -0.000000148 17 6 -0.000000094 -0.000000282 -0.000000299 18 6 -0.000000130 -0.000000253 -0.000000253 19 6 -0.000000588 -0.000001164 -0.000000849 20 6 -0.000000212 -0.000000538 -0.000000443 21 6 -0.000000202 -0.000000814 -0.000000372 22 6 -0.000000264 -0.000001036 -0.000000456 23 6 -0.000000240 -0.000001062 -0.000000554 24 6 -0.000000265 -0.000000837 -0.000000451 25 6 -0.000000299 -0.000000538 -0.000000442 26 6 0.000000142 0.000000498 0.000000198 27 6 0.000000068 0.000000547 0.000000165 28 6 0.000000158 0.000000795 0.000000181 29 6 0.000000220 0.000000944 0.000000373 30 6 0.000000214 0.000000947 0.000000430 31 6 0.000000195 0.000000707 0.000000339 32 1 0.000000309 -0.000000467 0.000000631 33 1 0.000000384 0.000000298 0.000000776 34 1 0.000000003 -0.000000031 -0.000000210 35 1 0.000000074 0.000000434 0.000000088 36 1 -0.000000187 -0.000000323 -0.000000300 37 1 -0.000000192 -0.000000792 -0.000000320 38 1 -0.000000301 -0.000001184 -0.000000520 39 1 -0.000000362 -0.000000793 -0.000000620 40 1 -0.000000226 -0.000000392 -0.000000440 41 1 0.000000038 0.000000379 0.000000048 42 1 0.000000248 0.000001150 0.000000402 43 1 0.000000310 0.000001083 0.000000504 44 1 0.000000246 0.000000207 0.000000523 45 1 0.000000168 -0.000000066 0.000000257 46 1 -0.000000151 0.000000381 -0.000000359 47 1 -0.000000159 0.000000548 -0.000000383 48 1 -0.000000080 0.000000693 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001510 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000033 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 1.68D-11 DEPred=-9.38D-12 R=-1.79D+00 Trust test=-1.79D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.69231660D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.974593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977462 6.695196 2 9 0 -2.003127 10.812774 2.790486 3 9 0 2.382335 9.359614 -0.049471 4 8 0 1.084525 8.430852 4.470817 5 7 0 1.112615 11.208233 5.094552 6 7 0 2.114125 10.936097 5.958483 7 7 0 2.699038 12.629217 4.575607 8 7 0 -0.487529 7.380560 6.491537 9 7 0 3.764026 4.202908 11.977355 10 6 0 3.038413 11.812927 5.606696 11 6 0 1.479359 12.215162 4.279701 12 6 0 -0.110887 10.438687 5.110348 13 6 0 -0.054232 9.196519 4.177880 14 6 0 -1.351269 8.341295 4.376553 15 6 0 -1.364433 7.115304 3.453921 16 6 0 -1.472845 7.893720 5.807507 17 6 0 -2.182969 7.278223 8.052156 18 6 0 -0.862870 7.032149 7.771470 19 6 0 2.980638 4.685583 11.266069 20 6 0 0.124825 6.437176 8.682566 21 6 0 -0.109517 6.367895 10.064135 22 6 0 0.820631 5.792453 10.914127 23 6 0 2.016765 5.277913 10.392551 24 6 0 2.266462 5.349266 9.015131 25 6 0 1.326686 5.924087 8.173675 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968385 28 6 0 1.294976 9.718860 0.653793 29 6 0 0.327565 10.500707 0.041345 30 6 0 -0.791197 10.863462 0.784798 31 6 0 -0.900687 10.436257 2.098350 32 1 0 3.989778 11.868471 6.118715 33 1 0 0.834742 12.611515 3.507626 34 1 0 0.911036 7.992842 5.326938 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733155 7.070296 8.958602 37 1 0 -1.019391 6.782798 10.485357 38 1 0 0.631886 5.746165 11.981246 39 1 0 3.191854 4.952024 8.611903 40 1 0 1.515552 5.972973 7.107180 41 1 0 1.958833 8.682242 2.414586 42 1 0 0.449150 10.815769 -0.988877 43 1 0 -1.580375 11.473014 0.358546 44 1 0 -0.939873 11.090006 4.828559 45 1 0 -0.258180 10.114524 6.141990 46 1 0 -0.481615 6.497545 3.633673 47 1 0 -2.257028 6.511272 3.636145 48 1 0 -1.367287 7.422576 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793736 0.000000 5 N 5.442849 3.895248 5.611644 2.846696 0.000000 6 N 5.923760 5.196457 6.217132 3.090223 1.350354 7 N 7.629525 5.347567 5.672914 4.499322 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702321 13.158466 9.022381 10.172391 10 C 7.206472 5.860756 6.200113 4.067718 2.082461 11 C 6.598679 4.038832 5.264147 3.809648 1.346250 12 C 4.088244 3.016997 5.831319 2.422687 1.445478 13 C 4.036573 2.887098 4.882003 1.403149 2.499762 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716194 3.810428 5.599014 2.960091 5.057618 16 C 1.738016 4.231370 7.163480 2.935199 4.263673 17 C 1.715054 6.341180 9.529457 4.983078 5.920580 18 C 2.543572 6.356376 8.781547 4.079587 5.339299 19 C 8.190032 11.585158 12.257486 7.987349 9.171810 20 C 3.983391 7.641377 9.480794 4.757584 6.050831 21 C 4.700281 8.732049 10.837192 6.080028 7.044092 22 C 6.074745 9.958452 11.634605 6.967570 7.955085 23 C 6.765589 10.226711 11.217386 6.773259 8.003435 24 C 6.297204 9.318021 9.912785 5.616399 7.143514 25 C 4.981809 7.997852 8.974261 4.478132 6.119560 26 C 5.266009 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840895 3.617635 2.352110 4.947474 5.162537 30 C 6.927194 2.343956 3.609552 4.798193 4.724124 31 C 5.606863 1.355061 4.068234 3.686640 3.691417 32 H 7.989826 6.935886 6.850164 4.793045 3.124562 33 H 6.787560 3.435587 5.061901 4.297449 2.136527 34 H 4.110214 4.783090 5.739212 0.977188 3.230074 35 H 2.843674 2.290844 6.229623 3.356775 4.117444 36 H 2.449403 7.251533 10.609174 6.046983 6.844220 37 H 4.424573 8.741824 11.366367 6.581583 7.293196 38 H 6.771749 10.820531 12.683029 7.988678 8.802945 39 H 7.122531 9.758335 9.752003 5.804453 7.472291 40 H 4.925499 7.378253 7.964816 3.630064 5.623253 41 H 6.562143 4.514155 2.590321 2.248487 3.778747 42 H 8.874429 4.505248 2.596166 5.991643 6.132073 43 H 7.368069 2.555185 4.509547 5.767774 5.454545 44 H 4.155992 2.315406 6.150325 3.361141 2.073026 45 H 3.492625 3.842522 6.773212 2.725881 2.042647 46 H 4.210569 4.652651 5.473500 2.625125 5.183273 47 H 3.465304 4.391188 6.574231 3.943025 5.961785 48 H 4.611165 3.470749 4.882388 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180677 11.266000 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951090 0.000000 11 C 2.203915 1.321597 5.668707 11.343271 2.086470 12 C 2.432576 3.602784 3.376638 10.052646 3.471741 13 C 3.301280 4.418382 2.972955 10.017338 4.295528 14 C 4.609170 5.901769 2.478350 10.053093 5.730164 15 C 5.742095 6.940693 3.172764 10.364944 6.788752 16 C 4.705869 6.430173 1.304637 8.894602 5.979294 17 C 6.019014 8.034521 2.306626 7.760896 7.335301 18 C 5.233568 7.363959 1.378587 6.863107 6.539273 19 C 8.245620 10.389557 6.487468 1.163013 9.101147 20 C 5.623009 7.863527 2.462835 5.393642 6.844608 21 C 6.532185 8.787268 3.732538 4.832382 7.708865 22 C 7.258692 9.510341 4.877773 3.510083 8.326673 23 C 7.189262 9.399149 5.090238 2.592327 8.164225 24 C 6.370164 8.537808 4.251958 3.511639 7.347941 25 C 5.536007 7.732283 2.870937 4.834363 6.648144 26 C 4.037250 4.386130 4.430074 11.353616 4.670798 27 C 4.414882 4.498181 5.186818 11.521173 4.799498 28 C 5.503853 5.081554 6.536377 12.835302 5.652958 29 C 6.196279 5.542019 7.211426 13.926229 6.328013 30 C 5.934070 5.447006 6.692510 13.798057 6.230417 31 C 4.923368 4.889161 5.367316 12.578113 5.451625 32 H 2.100731 2.150797 6.350324 9.650672 1.081825 33 H 3.232730 2.148603 6.165632 12.289088 3.146427 34 H 3.241762 5.025677 1.920199 8.168916 4.381443 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887761 8.923058 3.350449 7.716745 8.187723 37 H 6.896478 9.106727 4.073180 5.635865 8.097487 38 H 8.087404 10.319545 5.836201 3.491699 9.123150 39 H 6.634099 8.687568 4.891993 3.494971 7.491782 40 H 5.129366 7.219078 2.524411 5.648661 6.218973 41 H 4.202759 4.560321 4.929563 10.713062 4.599592 42 H 7.145098 6.270094 8.284602 14.927877 7.155431 43 H 6.730297 6.118316 7.453595 14.711009 6.999416 44 H 3.259957 3.959145 4.090244 10.984720 4.117629 45 H 2.517238 4.185974 2.765744 9.229129 3.746817 46 H 5.642991 6.971456 2.991176 9.638873 6.673582 47 H 6.639225 7.929340 3.469877 10.543121 7.748052 48 H 6.090166 6.953727 4.180074 11.327875 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212311 4.789185 4.818858 3.915598 4.673361 18 C 6.673988 4.387659 4.272269 3.671221 4.347380 19 C 10.380642 8.974890 8.933163 8.921608 9.263522 20 C 7.389526 5.369208 5.285662 4.934194 5.478729 21 C 8.377036 6.411814 6.530863 6.146938 6.769665 22 C 9.257468 7.492601 7.598030 7.345313 7.885373 23 C 9.261812 7.685191 7.633258 7.544548 7.934298 24 C 8.377610 6.841149 6.601967 6.599744 6.872361 25 C 7.400267 5.642003 5.346225 5.237602 5.562122 26 C 3.316565 2.517995 1.524987 2.537873 2.998596 27 C 3.738421 3.586335 2.534189 3.623004 3.665290 28 C 4.405987 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125969 5.096026 30 C 4.381423 4.399277 3.851600 4.424444 4.636972 31 C 3.686111 3.113827 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221129 6.633466 7.639456 33 H 1.081077 2.860789 3.591896 4.875290 5.920100 34 H 4.387218 2.659586 1.923777 2.478442 3.075065 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130623 5.747295 5.878158 4.951790 5.672471 37 H 8.617685 6.563660 6.822158 6.313204 7.047744 38 H 10.093558 8.353485 8.559685 8.276410 8.864259 39 H 8.628660 7.298798 6.943585 7.075684 7.214174 40 H 6.852800 5.155118 4.629932 4.613452 4.790150 41 H 4.023689 3.825699 2.725091 3.862943 3.818326 42 H 5.547752 6.136479 5.437900 6.176760 6.059784 43 H 5.028739 5.080241 4.700942 5.099464 5.349543 44 H 2.723950 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176700 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764506 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297914 6.766871 27 C 4.873189 7.238630 6.555016 10.530685 7.372202 28 C 6.128029 8.531623 7.907973 11.865738 8.752137 29 C 6.579246 8.992234 8.555867 12.917000 9.551130 30 C 5.874659 8.222254 7.968544 12.737738 9.099772 31 C 4.533179 6.860411 6.616168 11.497044 7.771501 32 H 6.762821 7.931669 7.047680 8.894239 7.142139 33 H 5.733411 7.629111 7.224374 11.296845 8.087425 34 H 2.433857 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829291 2.742230 2.729808 4.583454 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675855 3.408422 40 H 3.782715 4.034317 2.687010 4.593496 2.152080 41 H 4.889795 7.134984 6.275430 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520283 8.783566 8.671075 13.632539 9.877079 44 H 3.385062 5.144565 5.013268 9.890833 6.134800 45 H 2.553284 3.924047 3.538628 8.137538 4.485989 46 H 2.767200 4.798652 4.189573 8.574607 5.085542 47 H 2.690895 4.482728 4.394986 9.433028 5.580777 48 H 3.436289 5.707283 5.403941 10.242494 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039563 9.081599 9.037360 7.929035 6.717920 27 C 8.704114 9.612667 9.368723 8.147021 7.061721 28 C 10.087423 10.996187 10.727833 9.484150 8.423178 29 C 10.850230 11.858674 11.716588 10.527368 9.385013 30 C 10.333485 11.441872 11.462632 10.367932 9.136649 31 C 8.979491 10.111665 10.193813 9.151512 7.888628 32 H 7.913715 8.364057 8.099006 7.338873 6.830125 33 H 9.102869 10.067575 10.128232 9.226196 8.169193 34 H 5.111068 6.005544 5.852684 4.735867 3.543504 35 H 6.804321 8.074474 8.403944 7.546633 6.171402 36 H 2.932413 4.252805 5.275470 5.287845 4.290946 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255294 9.049231 8.674142 7.400713 6.416707 42 H 11.927480 12.924907 12.753908 11.544066 10.423578 43 H 11.064544 12.225134 12.328826 11.279845 10.015879 44 H 7.099231 8.258182 8.572056 7.795130 6.558491 45 H 5.426099 6.528201 6.829015 6.110354 4.919278 46 H 6.442524 7.429536 7.308341 6.150656 4.920409 47 H 6.778747 7.934588 8.089221 7.123601 5.811795 48 H 7.832751 8.935564 8.935740 7.822565 6.540415 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641968 5.633949 6.461281 7.226134 7.233149 33 H 3.159577 3.675729 4.089454 4.089969 3.621210 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342179 9.147968 10.518384 11.167565 10.526383 38 H 10.059771 10.636401 12.022195 12.855330 12.392431 39 H 8.152413 8.185661 9.468494 10.604078 10.586471 40 H 5.899036 6.126377 7.465020 8.475713 8.319284 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929833 4.987092 4.052830 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324068 3.654136 4.734219 5.439199 5.222371 47 H 4.008189 4.727354 5.639129 5.959723 5.405590 48 H 2.666691 3.192151 3.927896 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490856 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012590 4.964661 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858161 8.734143 8.552668 5.226873 5.206687 37 H 9.148975 8.367998 9.279034 5.639152 6.817557 38 H 11.046148 9.117419 10.907631 7.028890 8.943162 39 H 9.447332 7.395262 9.501443 5.023912 8.084838 40 H 7.130743 6.469602 7.582251 2.759451 5.630027 41 H 3.369485 5.291254 4.230545 3.170953 4.522796 42 H 3.390732 8.010125 4.857153 6.933382 6.064863 43 H 2.136296 8.022627 4.128642 6.557717 4.576866 44 H 2.807661 5.154801 2.684979 3.642344 2.563057 45 H 4.106989 4.595869 3.790688 2.555956 3.020458 46 H 4.248093 7.417252 6.255343 2.653778 3.062839 47 H 4.428317 8.595657 6.840214 3.884644 2.513980 48 H 3.064998 7.890090 5.743617 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313141 0.000000 38 H 4.713088 2.457439 0.000000 39 H 6.301825 4.959450 4.305411 0.000000 40 H 4.762708 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809940 10.094668 7.337683 5.436642 42 H 11.095403 12.250695 13.926894 11.579331 9.494000 43 H 9.730046 11.174307 13.144507 11.550558 9.240091 44 H 6.035824 7.110396 9.065759 8.310215 6.115983 45 H 4.829712 5.526723 7.346542 6.682410 4.607619 46 H 5.809677 6.878673 8.454965 6.376973 4.040929 47 H 5.372871 6.965426 8.864079 7.541865 5.154629 48 H 6.703385 8.112802 9.925001 8.087720 5.702606 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987249 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494977 6.393853 6.057146 4.767436 4.407279 47 H 4.896815 6.873350 5.984932 4.911370 4.822663 48 H 3.556673 5.131636 4.543202 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498553548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000004 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2640 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1101 308. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000138 0.000000096 -0.000000104 2 9 0.000000209 0.000000673 0.000000418 3 9 0.000000104 0.000000815 0.000000161 4 8 0.000000026 0.000000085 -0.000000030 5 7 0.000000364 -0.000000007 0.000000620 6 7 0.000000120 -0.000000208 0.000000268 7 7 0.000000456 0.000000089 0.000000703 8 7 -0.000000231 -0.000000041 -0.000000186 9 7 -0.000000486 -0.000001445 -0.000000796 10 6 0.000000246 -0.000000387 0.000000712 11 6 0.000000224 -0.000000048 0.000000700 12 6 0.000000268 0.000000127 0.000000384 13 6 0.000000070 0.000000265 0.000000111 14 6 -0.000000002 0.000000304 -0.000000067 15 6 -0.000000104 0.000000516 -0.000000260 16 6 0.000000152 0.000000034 -0.000000060 17 6 -0.000000124 -0.000000221 -0.000000178 18 6 -0.000000106 -0.000000324 -0.000000420 19 6 -0.000000284 -0.000001316 -0.000000573 20 6 -0.000000220 -0.000000564 -0.000000328 21 6 -0.000000259 -0.000000740 -0.000000439 22 6 -0.000000275 -0.000001002 -0.000000498 23 6 -0.000000331 -0.000001039 -0.000000571 24 6 -0.000000331 -0.000000803 -0.000000577 25 6 -0.000000267 -0.000000568 -0.000000486 26 6 0.000000075 0.000000532 0.000000186 27 6 0.000000111 0.000000552 0.000000132 28 6 0.000000140 0.000000765 0.000000216 29 6 0.000000208 0.000000977 0.000000350 30 6 0.000000247 0.000000923 0.000000425 31 6 0.000000224 0.000000710 0.000000286 32 1 0.000000313 -0.000000409 0.000000623 33 1 0.000000376 0.000000337 0.000000693 34 1 -0.000000094 -0.000000015 -0.000000025 35 1 0.000000034 0.000000486 0.000000046 36 1 -0.000000149 -0.000000363 -0.000000275 37 1 -0.000000175 -0.000000762 -0.000000316 38 1 -0.000000288 -0.000001180 -0.000000459 39 1 -0.000000332 -0.000000847 -0.000000624 40 1 -0.000000249 -0.000000425 -0.000000430 41 1 0.000000035 0.000000413 0.000000040 42 1 0.000000251 0.000001136 0.000000413 43 1 0.000000297 0.000001073 0.000000514 44 1 0.000000202 0.000000237 0.000000407 45 1 0.000000109 -0.000000081 0.000000259 46 1 -0.000000174 0.000000406 -0.000000372 47 1 -0.000000170 0.000000553 -0.000000377 48 1 -0.000000074 0.000000693 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000038 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -1.18D-11 DEPred=-3.97D-12 R= 2.97D+00 Trust test= 2.97D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.70804375D-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= 2.25815735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25931 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 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-1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11130 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 -0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80829 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 D66 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-0.00000 0.01256 D103 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.301101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964716 7.977470 6.695199 2 9 0 -2.003132 10.812762 2.790479 3 9 0 2.382345 9.359626 -0.049466 4 8 0 1.084528 8.430858 4.470819 5 7 0 1.112607 11.208238 5.094554 6 7 0 2.114113 10.936104 5.958489 7 7 0 2.699027 12.629228 4.575619 8 7 0 -0.487527 7.380558 6.491535 9 7 0 3.764021 4.202888 11.977349 10 6 0 3.038400 11.812938 5.606709 11 6 0 1.479351 12.215169 4.279706 12 6 0 -0.110894 10.438689 5.110344 13 6 0 -0.054232 9.196520 4.177879 14 6 0 -1.351266 8.341292 4.376551 15 6 0 -1.364425 7.115300 3.453922 16 6 0 -1.472842 7.893719 5.807506 17 6 0 -2.182964 7.278233 8.052159 18 6 0 -0.862866 7.032152 7.771471 19 6 0 2.980635 4.685568 11.266064 20 6 0 0.124827 6.437177 8.682565 21 6 0 -0.109500 6.367925 10.064138 22 6 0 0.820647 5.792478 10.914129 23 6 0 2.016764 5.277904 10.392547 24 6 0 2.266446 5.349228 9.015123 25 6 0 1.326672 5.924054 8.173668 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183174 9.291835 1.968387 28 6 0 1.294982 9.718866 0.653795 29 6 0 0.327568 10.500705 0.041344 30 6 0 -0.791198 10.863455 0.784793 31 6 0 -0.900689 10.436251 2.098345 32 1 0 3.989762 11.868485 6.118733 33 1 0 0.834737 12.611521 3.507628 34 1 0 0.911038 7.992848 5.326941 35 1 0 -2.211546 8.973722 4.140459 36 1 0 -2.733148 7.070308 8.958606 37 1 0 -1.019360 6.782855 10.485363 38 1 0 0.631914 5.746212 11.981251 39 1 0 3.191825 4.951959 8.611891 40 1 0 1.515526 5.972918 7.107170 41 1 0 1.958842 8.682254 2.414591 42 1 0 0.449153 10.815767 -0.988879 43 1 0 -1.580379 11.473001 0.358539 44 1 0 -0.939879 11.090006 4.828548 45 1 0 -0.258193 10.114528 6.141987 46 1 0 -0.481605 6.497544 3.633676 47 1 0 -2.257017 6.511264 3.636145 48 1 0 -1.367277 7.422569 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920403 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642176 4.246252 4.793738 0.000000 5 N 5.442838 3.895253 5.611644 2.846695 0.000000 6 N 5.923746 5.196462 6.217134 3.090221 1.350354 7 N 7.629512 5.347577 5.672918 4.499323 2.192085 8 N 2.556217 5.270190 7.411988 2.767269 4.377569 9 N 9.350106 12.702325 13.158467 9.022383 10.172403 10 C 7.206457 5.860763 6.200117 4.067718 2.082461 11 C 6.598669 4.038841 5.264148 3.809648 1.346250 12 C 4.088235 3.016997 5.831317 2.422687 1.445478 13 C 4.036570 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879327 2.439262 3.847801 15 C 3.716200 3.810425 5.599019 2.960091 5.057618 16 C 1.738016 4.231367 7.163482 2.935198 4.263669 17 C 1.715054 6.341176 9.529458 4.983075 5.920570 18 C 2.543572 6.356374 8.781548 4.079585 5.339294 19 C 8.190032 11.585163 12.257487 7.987350 9.171820 20 C 3.983391 7.641377 9.480794 4.757582 6.050831 21 C 4.700281 8.732041 10.837184 6.080017 7.044071 22 C 6.074745 9.958447 11.634597 6.967561 7.955070 23 C 6.765588 10.226713 11.217386 6.773259 8.003442 24 C 6.297202 9.318031 9.912794 5.616410 7.143542 25 C 4.981807 7.997862 8.974271 4.478145 6.119588 26 C 5.266007 2.375624 3.626511 2.358306 3.022821 27 C 6.424585 3.625135 2.348262 2.648242 3.667493 28 C 7.594475 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162540 30 C 6.927191 2.343956 3.609552 4.798194 4.724128 31 C 5.606860 1.355062 4.068234 3.686641 3.691421 32 H 7.989811 6.935893 6.850170 4.793046 3.124562 33 H 6.787553 3.435598 5.061900 4.297450 2.136527 34 H 4.110210 4.783090 5.739215 0.977188 3.230072 35 H 2.843674 2.290841 6.229625 3.356775 4.117445 36 H 2.449404 7.251530 10.609176 6.046980 6.844208 37 H 4.424574 8.741807 11.366352 6.581564 7.293155 38 H 6.771750 10.820521 12.683017 7.988664 8.802919 39 H 7.122528 9.758352 9.752020 5.804473 7.472337 40 H 4.925496 7.378270 7.964836 3.630092 5.623303 41 H 6.562145 4.514155 2.590321 2.248489 3.778745 42 H 8.874429 4.505248 2.596165 5.991644 6.132077 43 H 7.368066 2.555185 4.509546 5.767774 5.454550 44 H 4.155987 2.315405 6.150318 3.361140 2.073026 45 H 3.492610 3.842519 6.773212 2.725884 2.042647 46 H 4.210575 4.652649 5.473505 2.625125 5.183272 47 H 3.465314 4.391184 6.574236 3.943024 5.961785 48 H 4.611171 3.470746 4.882394 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432216 0.000000 9 N 9.180690 11.266012 7.633308 0.000000 10 C 1.321700 1.358179 5.732457 9.951102 0.000000 11 C 2.203915 1.321597 5.668708 11.343282 2.086470 12 C 2.432576 3.602784 3.376641 10.052658 3.471741 13 C 3.301279 4.418384 2.972956 10.017342 4.295528 14 C 4.609168 5.901771 2.478349 10.053093 5.730163 15 C 5.742093 6.940696 3.172760 10.364936 6.788752 16 C 4.705863 6.430170 1.304637 8.894601 5.979289 17 C 6.018999 8.034508 2.306626 7.760895 7.335286 18 C 5.233560 7.363953 1.378586 6.863107 6.539264 19 C 8.245630 10.389567 6.487468 1.163013 9.101156 20 C 5.623006 7.863524 2.462835 5.393642 6.844604 21 C 6.532157 8.787240 3.732536 4.832383 7.708834 22 C 7.258671 9.510319 4.877771 3.510084 8.326648 23 C 7.189268 9.399155 5.090238 2.592328 8.164231 24 C 6.370196 8.537841 4.251960 3.511639 7.347975 25 C 5.536039 7.732313 2.870939 4.834363 6.648176 26 C 4.037252 4.386135 4.430075 11.353619 4.670802 27 C 4.414882 4.498185 5.186819 11.521175 4.799501 28 C 5.503855 5.081561 6.536378 12.835304 5.652963 29 C 6.196283 5.542029 7.211426 13.926232 6.328021 30 C 5.934075 5.447017 6.692510 13.798060 6.230426 31 C 4.923372 4.889170 5.367316 12.578117 5.451632 32 H 2.100731 2.150797 6.350321 9.650685 1.081825 33 H 3.232730 2.148604 6.165634 12.289100 3.146427 34 H 3.241759 5.025676 1.920198 8.168918 4.381441 35 H 5.086011 6.137249 3.322344 10.949205 6.145971 36 H 6.887744 8.923043 3.350449 7.716742 8.187705 37 H 6.896428 9.106676 4.073175 5.635866 8.097432 38 H 8.087370 10.319508 5.836198 3.491699 9.123109 39 H 6.634154 8.687623 4.891996 3.494971 7.491841 40 H 5.129424 7.219134 2.524416 5.648661 6.219032 41 H 4.202757 4.560321 4.929565 10.713064 4.599592 42 H 7.145103 6.270105 8.284602 14.927879 7.155440 43 H 6.730303 6.118329 7.453594 14.711013 6.999426 44 H 3.259957 3.959144 4.090251 10.984736 4.117629 45 H 2.517240 4.185974 2.765749 9.229146 3.746817 46 H 5.642989 6.971458 2.991172 9.638862 6.673582 47 H 6.639222 7.929342 3.469873 10.543110 7.748051 48 H 6.090165 6.953732 4.180070 11.327866 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798822 2.544808 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969480 2.522980 1.504239 2.481340 17 C 7.212301 4.789179 4.818855 3.915599 4.673365 18 C 6.673984 4.387659 4.272268 3.671221 4.347379 19 C 10.380652 8.974901 8.933167 8.921607 9.263515 20 C 7.389526 5.369211 5.285663 4.934194 5.478725 21 C 8.377014 6.411802 6.530854 6.146935 6.769665 22 C 9.257451 7.492594 7.598024 7.345310 7.885371 23 C 9.261818 7.685200 7.633261 7.544547 7.934291 24 C 8.377638 6.841174 6.601979 6.599745 6.872349 25 C 7.400295 5.642028 5.346238 5.237604 5.562110 26 C 3.316569 2.517995 1.524987 2.537874 2.998597 27 C 3.738422 3.586333 2.534190 3.623006 3.665294 28 C 4.405991 4.728157 3.809514 4.770665 4.657436 29 C 4.714839 5.088306 4.354032 5.125970 5.096028 30 C 4.381432 4.399276 3.851600 4.424444 4.636971 31 C 3.686119 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221130 6.633465 7.639457 33 H 1.081077 2.860788 3.591898 4.875293 5.920105 34 H 4.387217 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738530 2.169111 1.093521 2.154688 36 H 8.130612 5.747289 5.878156 4.951791 5.672475 37 H 8.617642 6.563631 6.822140 6.313198 7.047748 38 H 10.093529 8.353470 8.559674 8.276406 8.864260 39 H 8.628708 7.298835 6.943604 7.075687 7.214159 40 H 6.852850 5.155159 4.629956 4.613455 4.790133 41 H 4.023687 3.825697 2.725091 3.862946 3.818331 42 H 5.547759 6.136479 5.437900 6.176761 6.059786 43 H 5.028749 5.080241 4.700942 5.099462 5.349542 44 H 2.723948 1.091256 2.189299 2.815843 4.227071 45 H 3.301490 1.091359 2.177626 2.730556 4.176699 46 H 6.078975 4.224998 2.786266 2.169696 1.092385 47 H 6.849025 4.712088 3.515158 2.172001 1.093063 48 H 5.880959 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597225 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207345 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763789 2.486709 3.719187 1.402391 26 C 3.865349 6.248256 5.758513 10.297917 6.766872 27 C 4.873190 7.238630 6.555016 10.530687 7.372202 28 C 6.128029 8.531623 7.907973 11.865739 8.752137 29 C 6.579246 8.992233 8.555867 12.917002 9.551129 30 C 5.874658 8.222252 7.968543 12.737741 9.099772 31 C 4.533177 6.860409 6.616167 11.497047 7.771501 32 H 6.762815 7.931652 7.047670 8.894248 7.142133 33 H 5.733411 7.629104 7.224372 11.296855 8.087426 34 H 2.433855 4.184535 3.169447 7.105949 3.781329 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829287 2.742235 2.729808 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883298 4.634008 2.675855 3.408422 40 H 3.782717 4.034312 2.687009 4.593497 2.152080 41 H 4.889797 7.134985 6.275431 9.765559 6.905902 42 H 7.643512 10.058954 9.632282 13.934539 10.621397 43 H 6.520281 8.783563 8.671074 13.632542 9.877078 44 H 3.385064 5.144564 5.013272 9.890848 6.134808 45 H 2.553281 3.924038 3.538628 8.137554 4.485996 46 H 2.767200 4.798655 4.189572 8.574597 5.085537 47 H 2.690895 4.482734 4.394985 9.433018 5.580773 48 H 3.436289 5.707286 5.403940 10.242487 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039554 9.081592 9.037362 7.929046 6.717931 27 C 8.704105 9.612660 9.368724 8.147031 7.061732 28 C 10.087415 10.996179 10.727833 9.484159 8.423188 29 C 10.850222 11.858667 11.716589 10.527377 9.385022 30 C 10.333477 11.441865 11.462634 10.367941 9.136658 31 C 8.979483 10.111659 10.193815 9.151522 7.888638 32 H 7.913680 8.364029 8.099010 7.338910 6.830158 33 H 9.102851 10.067561 10.128239 9.226222 8.169218 34 H 5.111057 6.005536 5.852684 4.735878 3.543517 35 H 6.804319 8.074472 8.403944 7.546636 6.171405 36 H 2.932417 4.252807 5.275467 5.287839 4.290940 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084671 2.158958 3.409869 3.874532 39 H 3.874626 3.410169 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255285 9.049223 8.674143 7.400723 6.416719 42 H 11.927472 12.924900 12.753909 11.544075 10.423587 43 H 11.064536 12.225128 12.328828 11.279854 10.015888 44 H 7.099224 8.258180 8.572068 7.795156 6.558517 45 H 5.426087 6.528197 6.829028 6.110384 4.919309 46 H 6.442523 7.429533 7.308331 6.150641 4.920395 47 H 6.778751 7.934589 8.089212 7.123584 5.811778 48 H 7.832750 8.935561 8.935734 7.822554 6.540405 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641972 5.633954 6.461288 7.226143 7.233158 33 H 3.159581 3.675730 4.089455 4.089974 3.621220 34 H 3.196343 3.611276 4.996483 5.879399 5.636409 35 H 2.764715 4.042674 5.000780 5.057818 4.104750 36 H 7.302339 8.314802 9.602634 10.032606 9.217936 37 H 8.342162 9.147951 10.518368 11.167549 10.526367 38 H 10.059759 10.636389 12.022183 12.855318 12.392420 39 H 8.152431 8.185679 9.468511 10.604095 10.586487 40 H 5.899057 6.126399 7.465039 8.475730 8.319301 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740681 3.990151 4.929827 4.987086 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654140 4.734223 5.439201 5.222371 47 H 4.008190 4.727357 5.639133 5.959725 5.405589 48 H 2.666692 3.192155 3.927900 4.235061 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490864 0.000000 33 H 3.119227 4.162229 0.000000 34 H 4.435809 5.012588 4.964661 0.000000 35 H 2.833296 7.123864 4.786846 3.481434 0.000000 36 H 7.858159 8.734123 8.552660 5.226869 5.206688 37 H 9.148959 8.367938 9.278997 5.639133 6.817552 38 H 11.046137 9.117373 10.907606 7.028877 8.943159 39 H 9.447349 7.395328 9.501486 5.023931 8.084843 40 H 7.130761 6.469665 7.582296 2.759481 5.630032 41 H 3.369485 5.291255 4.230542 3.170956 4.522798 42 H 3.390732 8.010135 4.857158 6.933383 6.064863 43 H 2.136295 8.022638 4.128653 6.557717 4.576865 44 H 2.807657 5.154800 2.684976 3.642345 2.563058 45 H 4.106987 4.595871 3.790687 2.555959 3.020454 46 H 4.248092 7.417252 6.255346 2.653777 3.062839 47 H 4.428316 8.595656 6.840218 3.884643 2.513980 48 H 3.064997 7.890093 5.743622 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313154 0.000000 38 H 4.713093 2.457440 0.000000 39 H 6.301818 4.959450 4.305412 0.000000 40 H 4.762699 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809924 10.094655 7.337702 5.436666 42 H 11.095403 12.250679 13.926882 11.579347 9.494017 43 H 9.730044 11.174291 13.144496 11.550573 9.240107 44 H 6.035823 7.110374 9.065750 8.310251 6.116022 45 H 4.829702 5.526693 7.346528 6.682452 4.607667 46 H 5.809680 6.878677 8.454964 6.376954 4.040906 47 H 5.372878 6.965438 8.864085 7.541840 5.154601 48 H 6.703389 8.112804 9.925001 8.087707 5.702592 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475159 5.987243 4.531877 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494983 6.393855 6.057145 4.767436 4.407279 47 H 4.896821 6.873351 5.984929 4.911370 4.822660 48 H 3.556678 5.131638 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496712803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000011 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3123 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2408 568. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000092 0.000000049 -0.000000135 2 9 0.000000251 0.000000690 0.000000361 3 9 0.000000126 0.000000782 0.000000173 4 8 -0.000000056 0.000000176 0.000000026 5 7 0.000000117 0.000000024 0.000000357 6 7 0.000000264 -0.000000300 0.000000657 7 7 0.000000258 -0.000000204 0.000000770 8 7 0.000000077 -0.000000226 -0.000000172 9 7 -0.000000329 -0.000001521 -0.000000653 10 6 0.000000365 -0.000000127 0.000000485 11 6 0.000000459 0.000000282 0.000000598 12 6 0.000000091 0.000000107 0.000000251 13 6 0.000000094 0.000000182 0.000000121 14 6 -0.000000013 0.000000358 -0.000000036 15 6 -0.000000132 0.000000523 -0.000000274 16 6 -0.000000434 0.000000248 -0.000000263 17 6 -0.000000094 -0.000000260 -0.000000327 18 6 -0.000000182 -0.000000310 -0.000000047 19 6 -0.000000507 -0.000001208 -0.000000782 20 6 -0.000000195 -0.000000540 -0.000000479 21 6 -0.000000165 -0.000000834 -0.000000341 22 6 -0.000000353 -0.000000997 -0.000000435 23 6 -0.000000300 -0.000001030 -0.000000566 24 6 -0.000000271 -0.000000813 -0.000000573 25 6 -0.000000279 -0.000000554 -0.000000400 26 6 0.000000178 0.000000479 0.000000201 27 6 0.000000074 0.000000543 0.000000160 28 6 0.000000134 0.000000798 0.000000201 29 6 0.000000244 0.000000937 0.000000356 30 6 0.000000219 0.000000954 0.000000407 31 6 0.000000133 0.000000722 0.000000386 32 1 0.000000267 -0.000000483 0.000000621 33 1 0.000000401 0.000000264 0.000000820 34 1 0.000000003 -0.000000044 -0.000000174 35 1 0.000000079 0.000000439 0.000000090 36 1 -0.000000179 -0.000000331 -0.000000302 37 1 -0.000000202 -0.000000795 -0.000000316 38 1 -0.000000295 -0.000001194 -0.000000537 39 1 -0.000000354 -0.000000790 -0.000000611 40 1 -0.000000216 -0.000000387 -0.000000460 41 1 0.000000030 0.000000382 0.000000044 42 1 0.000000246 0.000001149 0.000000406 43 1 0.000000304 0.000001089 0.000000503 44 1 0.000000267 0.000000205 0.000000525 45 1 0.000000167 -0.000000066 0.000000307 46 1 -0.000000150 0.000000383 -0.000000360 47 1 -0.000000154 0.000000554 -0.000000382 48 1 -0.000000080 0.000000696 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001521 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000041 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -1.82D-12 DEPred=-8.30D-12 R= 2.19D-01 Trust test= 2.19D-01 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.44680151D-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= 2.25815739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25931 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 -0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 0.00000 0.00000 -0.00000 -0.00000 -1.56633 D15 2.57044 -0.00000 0.00000 -0.00000 -0.00000 2.57043 D16 0.53114 0.00000 0.00000 -0.00000 -0.00000 0.53113 D17 1.54006 0.00000 0.00000 -0.00000 -0.00000 1.54005 D18 -0.60636 -0.00000 0.00000 -0.00001 -0.00001 -0.60637 D19 -2.64567 -0.00000 0.00000 -0.00001 -0.00001 -2.64567 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 -0.00000 0.00000 0.00000 0.00000 0.91814 D31 3.03379 0.00000 0.00000 0.00000 0.00000 3.03379 D32 -1.13545 0.00000 0.00000 0.00001 0.00001 -1.13545 D33 3.04830 -0.00000 0.00000 0.00001 0.00001 3.04831 D34 -1.11924 0.00000 0.00000 0.00001 0.00001 -1.11923 D35 0.99471 0.00000 0.00000 0.00001 0.00001 0.99472 D36 -1.14767 -0.00000 0.00000 0.00001 0.00001 -1.14767 D37 0.96798 0.00000 0.00000 0.00001 0.00001 0.96798 D38 3.08192 0.00000 0.00000 0.00001 0.00001 3.08193 D39 -1.05376 0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11130 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 -0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36132 0.00000 0.00000 0.00001 0.00001 2.36133 D64 -0.80829 0.00000 0.00000 0.00000 0.00000 -0.80828 D65 -1.77117 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34241 0.00000 0.00000 0.00000 0.00000 1.34241 D67 0.30102 0.00000 0.00000 0.00001 0.00001 0.30103 D68 -2.86858 0.00000 0.00000 0.00000 0.00000 -2.86858 D69 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 0.00000 0.00000 0.00000 0.00000 3.10316 D72 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D73 2.86902 0.00000 0.00000 0.00002 0.00002 2.86904 D74 -0.27417 0.00000 0.00000 0.00002 0.00002 -0.27415 D75 -0.28889 0.00000 0.00000 0.00002 0.00002 -0.28887 D76 2.85111 0.00000 0.00000 0.00002 0.00002 2.85113 D77 3.12941 0.00000 0.00000 0.00000 0.00000 3.12941 D78 -0.03135 0.00000 0.00000 0.00000 0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 0.00000 0.00000 -0.01061 D80 3.11181 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D82 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D83 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 0.00000 0.00000 -0.00000 -0.00000 -3.11634 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.850795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977465 6.695197 2 9 0 -2.003127 10.812773 2.790486 3 9 0 2.382337 9.359615 -0.049470 4 8 0 1.084526 8.430853 4.470817 5 7 0 1.112613 11.208235 5.094551 6 7 0 2.114124 10.936100 5.958481 7 7 0 2.699034 12.629221 4.575606 8 7 0 -0.487529 7.380559 6.491537 9 7 0 3.764024 4.202903 11.977354 10 6 0 3.038411 11.812931 5.606694 11 6 0 1.479356 12.215164 4.279700 12 6 0 -0.110888 10.438687 5.110348 13 6 0 -0.054232 9.196519 4.177880 14 6 0 -1.351268 8.341295 4.376553 15 6 0 -1.364431 7.115303 3.453922 16 6 0 -1.472844 7.893720 5.807507 17 6 0 -2.182968 7.278226 8.052157 18 6 0 -0.862869 7.032150 7.771471 19 6 0 2.980636 4.685579 11.266069 20 6 0 0.124825 6.437176 8.682566 21 6 0 -0.109516 6.367898 10.064136 22 6 0 0.820632 5.792455 10.914127 23 6 0 2.016764 5.277911 10.392551 24 6 0 2.266459 5.349260 9.015130 25 6 0 1.326684 5.924082 8.173674 26 6 0 0.066393 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968385 28 6 0 1.294977 9.718861 0.653794 29 6 0 0.327566 10.500707 0.041346 30 6 0 -0.791197 10.863461 0.784798 31 6 0 -0.900686 10.436257 2.098350 32 1 0 3.989776 11.868476 6.118713 33 1 0 0.834738 12.611517 3.507626 34 1 0 0.911037 7.992842 5.326938 35 1 0 -2.211546 8.973727 4.140462 36 1 0 -2.733154 7.070301 8.958603 37 1 0 -1.019388 6.782804 10.485358 38 1 0 0.631888 5.746169 11.981247 39 1 0 3.191849 4.952014 8.611901 40 1 0 1.515548 5.972965 7.107179 41 1 0 1.958834 8.682243 2.414587 42 1 0 0.449151 10.815769 -0.988877 43 1 0 -1.580375 11.473013 0.358545 44 1 0 -0.939875 11.090005 4.828559 45 1 0 -0.258179 10.114523 6.141990 46 1 0 -0.481613 6.497545 3.633674 47 1 0 -2.257025 6.511270 3.636146 48 1 0 -1.367284 7.422574 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246252 4.793736 0.000000 5 N 5.442847 3.895246 5.611644 2.846697 0.000000 6 N 5.923759 5.196456 6.217131 3.090223 1.350354 7 N 7.629522 5.347565 5.672913 4.499323 2.192085 8 N 2.556217 5.270191 7.411988 2.767270 4.377571 9 N 9.350106 12.702321 13.158467 9.022382 10.172396 10 C 7.206470 5.860755 6.200112 4.067718 2.082461 11 C 6.598676 4.038830 5.264147 3.809649 1.346250 12 C 4.088241 3.016997 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716196 3.810428 5.599014 2.960091 5.057618 16 C 1.738015 4.231369 7.163480 2.935199 4.263673 17 C 1.715054 6.341179 9.529457 4.983078 5.920579 18 C 2.543572 6.356376 8.781547 4.079588 5.339299 19 C 8.190032 11.585159 12.257487 7.987350 9.171814 20 C 3.983391 7.641377 9.480795 4.757584 6.050833 21 C 4.700281 8.732048 10.837192 6.080027 7.044092 22 C 6.074745 9.958452 11.634604 6.967570 7.955086 23 C 6.765589 10.226711 11.217386 6.773259 8.003439 24 C 6.297204 9.318022 9.912787 5.616401 7.143520 25 C 4.981808 7.997853 8.974263 4.478135 6.119566 26 C 5.266008 2.375624 3.626511 2.358306 3.022819 27 C 6.424584 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840895 3.617635 2.352110 4.947474 5.162536 30 C 6.927193 2.343956 3.609552 4.798193 4.724123 31 C 5.606861 1.355061 4.068234 3.686640 3.691416 32 H 7.989825 6.935884 6.850162 4.793046 3.124562 33 H 6.787556 3.435585 5.061902 4.297451 2.136527 34 H 4.110213 4.783090 5.739212 0.977188 3.230076 35 H 2.843673 2.290844 6.229623 3.356775 4.117444 36 H 2.449403 7.251531 10.609174 6.046983 6.844218 37 H 4.424573 8.741822 11.366366 6.581582 7.293193 38 H 6.771749 10.820530 12.683028 7.988677 8.802944 39 H 7.122530 9.758337 9.752006 5.804456 7.472300 40 H 4.925499 7.378255 7.964819 3.630068 5.623262 41 H 6.562143 4.514155 2.590321 2.248487 3.778748 42 H 8.874428 4.505248 2.596166 5.991643 6.132073 43 H 7.368068 2.555185 4.509547 5.767774 5.454544 44 H 4.155988 2.315406 6.150326 3.361141 2.073026 45 H 3.492623 3.842522 6.773211 2.725880 2.042647 46 H 4.210571 4.652652 5.473500 2.625125 5.183273 47 H 3.465307 4.391188 6.574231 3.943024 5.961785 48 H 4.611167 3.470750 4.882388 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432218 0.000000 9 N 9.180684 11.266008 7.633308 0.000000 10 C 1.321701 1.358178 5.732462 9.951098 0.000000 11 C 2.203915 1.321597 5.668709 11.343276 2.086470 12 C 2.432576 3.602784 3.376639 10.052648 3.471741 13 C 3.301280 4.418382 2.972955 10.017339 4.295528 14 C 4.609171 5.901769 2.478350 10.053093 5.730164 15 C 5.742095 6.940693 3.172763 10.364942 6.788752 16 C 4.705870 6.430173 1.304637 8.894602 5.979295 17 C 6.019013 8.034519 2.306626 7.760896 7.335301 18 C 5.233570 7.363961 1.378587 6.863107 6.539275 19 C 8.245626 10.389564 6.487468 1.163013 9.101154 20 C 5.623013 7.863530 2.462835 5.393642 6.844612 21 C 6.532185 8.787268 3.732538 4.832382 7.708866 22 C 7.258694 9.510343 4.877773 3.510083 8.326675 23 C 7.189267 9.399155 5.090238 2.592328 8.164232 24 C 6.370172 8.537818 4.251958 3.511639 7.347951 25 C 5.536015 7.732291 2.870937 4.834363 6.648153 26 C 4.037249 4.386129 4.430074 11.353617 4.670797 27 C 4.414881 4.498181 5.186819 11.521174 4.799497 28 C 5.503852 5.081553 6.536377 12.835303 5.652956 29 C 6.196277 5.542017 7.211426 13.926230 6.328011 30 C 5.934068 5.447003 6.692510 13.798058 6.230415 31 C 4.923367 4.889159 5.367316 12.578114 5.451623 32 H 2.100731 2.150797 6.350327 9.650682 1.081825 33 H 3.232730 2.148603 6.165633 12.289093 3.146427 34 H 3.241765 5.025679 1.920199 8.168917 4.381446 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887760 8.923056 3.350449 7.716745 8.187722 37 H 6.896475 9.106724 4.073179 5.635865 8.097485 38 H 8.087404 10.319545 5.836201 3.491699 9.123150 39 H 6.634110 8.687581 4.891993 3.494972 7.491795 40 H 5.129377 7.219089 2.524411 5.648661 6.218984 41 H 4.202759 4.560322 4.929563 10.713063 4.599592 42 H 7.145097 6.270092 8.284602 14.927878 7.155429 43 H 6.730296 6.118313 7.453595 14.711010 6.999414 44 H 3.259957 3.959145 4.090244 10.984722 4.117629 45 H 2.517238 4.185974 2.765745 9.229131 3.746817 46 H 5.642992 6.971457 2.991175 9.638870 6.673583 47 H 6.639225 7.929340 3.469876 10.543119 7.748052 48 H 6.090165 6.953727 4.180073 11.327873 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212309 4.789183 4.818857 3.915598 4.673362 18 C 6.673988 4.387659 4.272269 3.671221 4.347379 19 C 10.380647 8.974892 8.933164 8.921608 9.263520 20 C 7.389528 5.369208 5.285663 4.934194 5.478728 21 C 8.377036 6.411813 6.530862 6.146938 6.769664 22 C 9.257469 7.492600 7.598030 7.345313 7.885372 23 C 9.261816 7.685193 7.633259 7.544547 7.934297 24 C 8.377617 6.841153 6.601969 6.599744 6.872358 25 C 7.400274 5.642007 5.346227 5.237602 5.562119 26 C 3.316564 2.517995 1.524987 2.537873 2.998597 27 C 3.738421 3.586335 2.534189 3.623004 3.665290 28 C 4.405987 4.728158 3.809514 4.770664 4.657433 29 C 4.714831 5.088307 4.354032 5.125969 5.096027 30 C 4.381421 4.399277 3.851600 4.424444 4.636972 31 C 3.686109 3.113827 2.564738 3.127635 3.616817 32 H 3.131193 4.458311 5.221129 6.633467 7.639457 33 H 1.081077 2.860789 3.591896 4.875290 5.920100 34 H 4.387220 2.659587 1.923777 2.478442 3.075064 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130620 5.747293 5.878157 4.951790 5.672472 37 H 8.617682 6.563656 6.822156 6.313203 7.047744 38 H 10.093558 8.353484 8.559684 8.276409 8.864259 39 H 8.628670 7.298803 6.943587 7.075685 7.214171 40 H 6.852809 5.155124 4.629935 4.613452 4.790147 41 H 4.023690 3.825699 2.725091 3.862943 3.818325 42 H 5.547751 6.136479 5.437900 6.176760 6.059785 43 H 5.028737 5.080241 4.700942 5.099464 5.349544 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176700 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297915 6.766872 27 C 4.873189 7.238630 6.555016 10.530686 7.372202 28 C 6.128028 8.531622 7.907974 11.865739 8.752137 29 C 6.579245 8.992233 8.555867 12.917001 9.551130 30 C 5.874659 8.222253 7.968544 12.737739 9.099772 31 C 4.533178 6.860410 6.616168 11.497045 7.771501 32 H 6.762822 7.931669 7.047683 8.894248 7.142144 33 H 5.733410 7.629109 7.224374 11.296850 8.087427 34 H 2.433857 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883302 4.634008 2.675855 3.408422 40 H 3.782715 4.034317 2.687010 4.593497 2.152080 41 H 4.889795 7.134984 6.275431 9.765559 6.905902 42 H 7.643512 10.058954 9.632283 13.934538 10.621398 43 H 6.520282 8.783565 8.671075 13.632540 9.877079 44 H 3.385060 5.144562 5.013267 9.890834 6.134800 45 H 2.553284 3.924045 3.538628 8.137539 4.485990 46 H 2.767200 4.798653 4.189573 8.574604 5.085541 47 H 2.690895 4.482729 4.394986 9.433025 5.580776 48 H 3.436289 5.707284 5.403941 10.242492 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081599 9.037361 7.929037 6.717921 27 C 8.704113 9.612667 9.368724 8.147023 7.061723 28 C 10.087422 10.996186 10.727833 9.484152 8.423180 29 C 10.850229 11.858673 11.716588 10.527370 9.385015 30 C 10.333484 11.441871 11.462632 10.367934 9.136650 31 C 8.979490 10.111665 10.193813 9.151513 7.888629 32 H 7.913717 8.364061 8.099014 7.338885 6.830135 33 H 9.102868 10.067575 10.128236 9.226202 8.169198 34 H 5.111068 6.005544 5.852685 4.735869 3.543506 35 H 6.804321 8.074474 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255293 9.049230 8.674143 7.400715 6.416709 42 H 11.927480 12.924906 12.753909 11.544067 10.423580 43 H 11.064543 12.225133 12.328827 11.279847 10.015881 44 H 7.099229 8.258181 8.572057 7.795133 6.558493 45 H 5.426097 6.528200 6.829016 6.110357 4.919281 46 H 6.442523 7.429535 7.308338 6.150652 4.920406 47 H 6.778747 7.934588 8.089219 7.123598 5.811792 48 H 7.832751 8.935563 8.935739 7.822562 6.540413 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641967 5.633948 6.461279 7.226131 7.233146 33 H 3.159577 3.675730 4.089454 4.089968 3.621209 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000779 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342177 9.147966 10.518382 11.167563 10.526381 38 H 10.059770 10.636400 12.022194 12.855329 12.392430 39 H 8.152416 8.185664 9.468497 10.604081 10.586473 40 H 5.899039 6.126380 7.465023 8.475715 8.319287 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929834 4.987093 4.052831 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324068 3.654136 4.734220 5.439200 5.222372 47 H 4.008190 4.727354 5.639130 5.959723 5.405590 48 H 2.666692 3.192151 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012593 4.964663 0.000000 35 H 2.833297 7.123864 4.786840 3.481434 0.000000 36 H 7.858160 8.734143 8.552665 5.226873 5.206687 37 H 9.148973 8.367997 9.279031 5.639151 6.817557 38 H 11.046147 9.117420 10.907630 7.028889 8.943162 39 H 9.447334 7.395277 9.501452 5.023915 8.084839 40 H 7.130746 6.469615 7.582259 2.759455 5.630027 41 H 3.369485 5.291253 4.230546 3.170953 4.522796 42 H 3.390732 8.010122 4.857152 6.933382 6.064862 43 H 2.136296 8.022624 4.128640 6.557717 4.576866 44 H 2.807662 5.154801 2.684979 3.642345 2.563056 45 H 4.106989 4.595869 3.790688 2.555956 3.020459 46 H 4.248093 7.417253 6.255343 2.653776 3.062839 47 H 4.428317 8.595657 6.840214 3.884643 2.513980 48 H 3.064999 7.890090 5.743617 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313143 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305412 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809939 10.094667 7.337686 5.436645 42 H 11.095403 12.250693 13.926893 11.579334 9.494002 43 H 9.730044 11.174305 13.144506 11.550560 9.240093 44 H 6.035821 7.110391 9.065757 8.310219 6.115987 45 H 4.829710 5.526720 7.346540 6.682414 4.607624 46 H 5.809678 6.878673 8.454964 6.376969 4.040925 47 H 5.372873 6.965428 8.864079 7.541860 5.154624 48 H 6.703386 8.112802 9.925001 8.087718 5.702604 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531883 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494977 6.393854 6.057147 4.767436 4.407279 47 H 4.896815 6.873350 5.984932 4.911369 4.822663 48 H 3.556672 5.131637 4.543203 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498140034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000012 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1331 708. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 0.000000074 -0.000000109 2 9 0.000000226 0.000000670 0.000000407 3 9 0.000000106 0.000000816 0.000000157 4 8 0.000000048 0.000000073 -0.000000074 5 7 0.000000188 0.000000040 0.000000485 6 7 0.000000304 -0.000000275 0.000000435 7 7 0.000000334 -0.000000032 0.000000758 8 7 -0.000000143 -0.000000027 -0.000000279 9 7 -0.000000475 -0.000001452 -0.000000785 10 6 0.000000253 -0.000000293 0.000000617 11 6 0.000000415 0.000000080 0.000000679 12 6 0.000000186 0.000000022 0.000000365 13 6 0.000000092 0.000000350 0.000000135 14 6 0.000000013 0.000000297 -0.000000032 15 6 -0.000000103 0.000000488 -0.000000259 16 6 0.000000024 0.000000041 -0.000000067 17 6 -0.000000172 -0.000000194 -0.000000220 18 6 -0.000000194 -0.000000344 -0.000000309 19 6 -0.000000447 -0.000001217 -0.000000725 20 6 -0.000000197 -0.000000556 -0.000000350 21 6 -0.000000237 -0.000000772 -0.000000344 22 6 -0.000000133 -0.000001066 -0.000000551 23 6 -0.000000314 -0.000001048 -0.000000526 24 6 -0.000000353 -0.000000812 -0.000000441 25 6 -0.000000167 -0.000000617 -0.000000469 26 6 0.000000092 0.000000519 0.000000194 27 6 0.000000124 0.000000547 0.000000121 28 6 0.000000126 0.000000762 0.000000228 29 6 0.000000206 0.000000978 0.000000351 30 6 0.000000267 0.000000919 0.000000401 31 6 0.000000177 0.000000730 0.000000308 32 1 0.000000293 -0.000000425 0.000000631 33 1 0.000000359 0.000000317 0.000000696 34 1 -0.000000100 -0.000000018 0.000000006 35 1 0.000000032 0.000000486 0.000000041 36 1 -0.000000139 -0.000000366 -0.000000264 37 1 -0.000000198 -0.000000751 -0.000000326 38 1 -0.000000296 -0.000001175 -0.000000498 39 1 -0.000000360 -0.000000826 -0.000000623 40 1 -0.000000260 -0.000000412 -0.000000457 41 1 0.000000037 0.000000415 0.000000041 42 1 0.000000250 0.000001135 0.000000418 43 1 0.000000296 0.000001075 0.000000519 44 1 0.000000216 0.000000251 0.000000397 45 1 0.000000119 -0.000000081 0.000000281 46 1 -0.000000179 0.000000413 -0.000000372 47 1 -0.000000171 0.000000559 -0.000000375 48 1 -0.000000073 0.000000700 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000033 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -1.73D-11 DEPred=-6.85D-12 R= 2.52D+00 Trust test= 2.52D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.99402149D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 -0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 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-0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.819755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964716 7.977470 6.695199 2 9 0 -2.003131 10.812763 2.790480 3 9 0 2.382345 9.359625 -0.049466 4 8 0 1.084528 8.430857 4.470820 5 7 0 1.112607 11.208238 5.094553 6 7 0 2.114115 10.936106 5.958487 7 7 0 2.699026 12.629230 4.575616 8 7 0 -0.487527 7.380558 6.491536 9 7 0 3.764020 4.202887 11.977349 10 6 0 3.038400 11.812940 5.606705 11 6 0 1.479350 12.215169 4.279705 12 6 0 -0.110893 10.438689 5.110345 13 6 0 -0.054232 9.196520 4.177880 14 6 0 -1.351265 8.341292 4.376551 15 6 0 -1.364424 7.115299 3.453922 16 6 0 -1.472842 7.893719 5.807506 17 6 0 -2.182964 7.278233 8.052159 18 6 0 -0.862867 7.032152 7.771471 19 6 0 2.980634 4.685567 11.266064 20 6 0 0.124827 6.437176 8.682565 21 6 0 -0.109501 6.367923 10.064138 22 6 0 0.820645 5.792476 10.914129 23 6 0 2.016763 5.277903 10.392548 24 6 0 2.266446 5.349229 9.015123 25 6 0 1.326673 5.924055 8.173669 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183174 9.291834 1.968387 28 6 0 1.294982 9.718865 0.653795 29 6 0 0.327568 10.500706 0.041344 30 6 0 -0.791198 10.863455 0.784794 31 6 0 -0.900688 10.436252 2.098346 32 1 0 3.989763 11.868488 6.118728 33 1 0 0.834734 12.611521 3.507628 34 1 0 0.911038 7.992847 5.326941 35 1 0 -2.211545 8.973722 4.140459 36 1 0 -2.733148 7.070309 8.958606 37 1 0 -1.019361 6.782852 10.485363 38 1 0 0.631912 5.746209 11.981251 39 1 0 3.191825 4.951961 8.611891 40 1 0 1.515526 5.972920 7.107171 41 1 0 1.958841 8.682253 2.414590 42 1 0 0.449153 10.815768 -0.988879 43 1 0 -1.580379 11.473003 0.358540 44 1 0 -0.939879 11.090005 4.828550 45 1 0 -0.258190 10.114527 6.141988 46 1 0 -0.481604 6.497544 3.633677 47 1 0 -2.257017 6.511264 3.636146 48 1 0 -1.367276 7.422569 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920402 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642176 4.246252 4.793738 0.000000 5 N 5.442838 3.895251 5.611644 2.846696 0.000000 6 N 5.923747 5.196460 6.217133 3.090222 1.350354 7 N 7.629513 5.347574 5.672917 4.499324 2.192085 8 N 2.556217 5.270190 7.411989 2.767269 4.377571 9 N 9.350105 12.702325 13.158467 9.022382 10.172404 10 C 7.206458 5.860761 6.200116 4.067719 2.082461 11 C 6.598668 4.038838 5.264148 3.809649 1.346250 12 C 4.088234 3.016997 5.831318 2.422687 1.445478 13 C 4.036570 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716200 3.810425 5.599018 2.960091 5.057618 16 C 1.738016 4.231367 7.163482 2.935199 4.263670 17 C 1.715054 6.341176 9.529458 4.983075 5.920571 18 C 2.543572 6.356374 8.781548 4.079586 5.339296 19 C 8.190032 11.585162 12.257487 7.987350 9.171821 20 C 3.983391 7.641377 9.480795 4.757583 6.050832 21 C 4.700282 8.732041 10.837185 6.080018 7.044074 22 C 6.074745 9.958447 11.634598 6.967562 7.955073 23 C 6.765588 10.226713 11.217386 6.773259 8.003444 24 C 6.297202 9.318030 9.912794 5.616410 7.143543 25 C 4.981807 7.997861 8.974271 4.478145 6.119589 26 C 5.266007 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840894 3.617635 2.352110 4.947475 5.162539 30 C 6.927191 2.343956 3.609552 4.798194 4.724127 31 C 5.606859 1.355062 4.068234 3.686641 3.691419 32 H 7.989813 6.935890 6.850169 4.793047 3.124562 33 H 6.787551 3.435594 5.061901 4.297451 2.136527 34 H 4.110211 4.783090 5.739214 0.977188 3.230074 35 H 2.843674 2.290841 6.229624 3.356775 4.117444 36 H 2.449404 7.251529 10.609176 6.046981 6.844209 37 H 4.424574 8.741808 11.366353 6.581565 7.293158 38 H 6.771750 10.820521 12.683018 7.988665 8.802922 39 H 7.122528 9.758351 9.752019 5.804472 7.472337 40 H 4.925496 7.378269 7.964835 3.630091 5.623303 41 H 6.562144 4.514155 2.590321 2.248489 3.778746 42 H 8.874428 4.505248 2.596165 5.991644 6.132075 43 H 7.368065 2.555185 4.509546 5.767774 5.454548 44 H 4.155985 2.315405 6.150320 3.361141 2.073026 45 H 3.492611 3.842519 6.773212 2.725883 2.042647 46 H 4.210575 4.652649 5.473505 2.625125 5.183273 47 H 3.465314 4.391185 6.574235 3.943024 5.961785 48 H 4.611171 3.470747 4.882392 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432218 0.000000 9 N 9.180692 11.266016 7.633308 0.000000 10 C 1.321700 1.358179 5.732460 9.951107 0.000000 11 C 2.203915 1.321597 5.668709 11.343284 2.086470 12 C 2.432577 3.602784 3.376641 10.052657 3.471741 13 C 3.301280 4.418384 2.972956 10.017341 4.295529 14 C 4.609169 5.901771 2.478349 10.053092 5.730164 15 C 5.742094 6.940695 3.172760 10.364935 6.788752 16 C 4.705865 6.430171 1.304637 8.894601 5.979291 17 C 6.019002 8.034510 2.306626 7.760895 7.335288 18 C 5.233563 7.363956 1.378587 6.863106 6.539268 19 C 8.245633 10.389570 6.487468 1.163013 9.101160 20 C 5.623009 7.863527 2.462835 5.393642 6.844608 21 C 6.532161 8.787244 3.732536 4.832382 7.708839 22 C 7.258676 9.510324 4.877771 3.510083 8.326654 23 C 7.189271 9.399158 5.090238 2.592327 8.164235 24 C 6.370198 8.537843 4.251959 3.511639 7.347978 25 C 5.536040 7.732315 2.870939 4.834363 6.648178 26 C 4.037251 4.386134 4.430075 11.353619 4.670801 27 C 4.414882 4.498184 5.186819 11.521175 4.799500 28 C 5.503854 5.081559 6.536378 12.835304 5.652961 29 C 6.196282 5.542026 7.211426 13.926231 6.328018 30 C 5.934073 5.447013 6.692510 13.798060 6.230423 31 C 4.923371 4.889167 5.367316 12.578117 5.451630 32 H 2.100731 2.150797 6.350325 9.650690 1.081825 33 H 3.232730 2.148603 6.165635 12.289101 3.146427 34 H 3.241761 5.025678 1.920198 8.168918 4.381444 35 H 5.086011 6.137248 3.322344 10.949205 6.145971 36 H 6.887747 8.923044 3.350449 7.716742 8.187708 37 H 6.896433 9.106681 4.073175 5.635865 8.097439 38 H 8.087375 10.319513 5.836198 3.491699 9.123115 39 H 6.634154 8.687625 4.891996 3.494971 7.491843 40 H 5.129424 7.219134 2.524416 5.648661 6.219033 41 H 4.202758 4.560322 4.929565 10.713064 4.599592 42 H 7.145101 6.270101 8.284602 14.927879 7.155437 43 H 6.730301 6.118325 7.453594 14.711013 6.999422 44 H 3.259957 3.959144 4.090250 10.984734 4.117629 45 H 2.517240 4.185974 2.765749 9.229144 3.746818 46 H 5.642990 6.971458 2.991172 9.638861 6.673583 47 H 6.639223 7.929342 3.469873 10.543109 7.748052 48 H 6.090165 6.953731 4.180070 11.327865 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969479 2.522980 1.504239 2.481340 17 C 7.212302 4.789178 4.818855 3.915599 4.673365 18 C 6.673985 4.387659 4.272268 3.671221 4.347379 19 C 10.380654 8.974900 8.933166 8.921607 9.263514 20 C 7.389528 5.369211 5.285663 4.934193 5.478725 21 C 8.377017 6.411802 6.530854 6.146935 6.769665 22 C 9.257454 7.492594 7.598024 7.345310 7.885371 23 C 9.261820 7.685200 7.633261 7.544546 7.934291 24 C 8.377640 6.841172 6.601978 6.599745 6.872349 25 C 7.400296 5.642027 5.346237 5.237603 5.562110 26 C 3.316568 2.517995 1.524987 2.537874 2.998597 27 C 3.738422 3.586334 2.534190 3.623006 3.665293 28 C 4.405990 4.728157 3.809514 4.770665 4.657436 29 C 4.714837 5.088306 4.354032 5.125970 5.096028 30 C 4.381429 4.399276 3.851600 4.424444 4.636972 31 C 3.686116 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591897 4.875292 5.920104 34 H 4.387219 2.659587 1.923777 2.478441 3.075064 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130612 5.747288 5.878156 4.951790 5.672475 37 H 8.617646 6.563633 6.822141 6.313198 7.047747 38 H 10.093533 8.353470 8.559675 8.276406 8.864259 39 H 8.628708 7.298833 6.943603 7.075687 7.214159 40 H 6.852850 5.155157 4.629955 4.613455 4.790132 41 H 4.023688 3.825698 2.725091 3.862946 3.818330 42 H 5.547756 6.136479 5.437900 6.176761 6.059786 43 H 5.028746 5.080241 4.700942 5.099463 5.349543 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078975 4.224997 2.786266 2.169696 1.092385 47 H 6.849025 4.712088 3.515158 2.172001 1.093063 48 H 5.880958 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230630 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207345 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453007 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248256 5.758513 10.297916 6.766872 27 C 4.873190 7.238630 6.555016 10.530687 7.372202 28 C 6.128029 8.531623 7.907974 11.865739 8.752137 29 C 6.579246 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737741 9.099772 31 C 4.533177 6.860408 6.616167 11.497047 7.771501 32 H 6.762817 7.931655 7.047674 8.894254 7.142138 33 H 5.733411 7.629104 7.224373 11.296856 8.087427 34 H 2.433856 4.184535 3.169447 7.105949 3.781330 35 H 2.119229 4.263438 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607470 2.940251 37 H 4.829287 2.742235 2.729808 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408421 40 H 3.782717 4.034312 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275431 9.765559 6.905902 42 H 7.643512 10.058954 9.632282 13.934539 10.621397 43 H 6.520281 8.783563 8.671074 13.632542 9.877078 44 H 3.385062 5.144562 5.013271 9.890846 6.134806 45 H 2.553281 3.924038 3.538628 8.137552 4.485995 46 H 2.767200 4.798655 4.189572 8.574596 5.085537 47 H 2.690895 4.482734 4.394985 9.433017 5.580772 48 H 3.436289 5.707286 5.403940 10.242486 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039554 9.081593 9.037362 7.929045 6.717930 27 C 8.704106 9.612660 9.368725 8.147031 7.061732 28 C 10.087415 10.996180 10.727833 9.484159 8.423187 29 C 10.850222 11.858667 11.716589 10.527377 9.385022 30 C 10.333477 11.441866 11.462633 10.367941 9.136658 31 C 8.979483 10.111660 10.193815 9.151521 7.888637 32 H 7.913687 8.364035 8.099016 7.338914 6.830161 33 H 9.102853 10.067563 10.128241 9.226223 8.169219 34 H 5.111058 6.005536 5.852684 4.735877 3.543516 35 H 6.804319 8.074473 8.403944 7.546635 6.171404 36 H 2.932417 4.252808 5.275468 5.287840 4.290940 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255286 9.049224 8.674143 7.400723 6.416718 42 H 11.927473 12.924900 12.753909 11.544074 10.423587 43 H 11.064536 12.225128 12.328828 11.279854 10.015887 44 H 7.099223 8.258179 8.572067 7.795154 6.558515 45 H 5.426087 6.528196 6.829027 6.110382 4.919306 46 H 6.442523 7.429533 7.308331 6.150640 4.920395 47 H 6.778751 7.934589 8.089211 7.123583 5.811778 48 H 7.832750 8.935561 8.935733 7.822554 6.540405 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641971 5.633952 6.461286 7.226140 7.233155 33 H 3.159580 3.675730 4.089455 4.089973 3.621217 34 H 3.196343 3.611276 4.996483 5.879399 5.636408 35 H 2.764714 4.042674 5.000779 5.057817 4.104749 36 H 7.302339 8.314802 9.602634 10.032605 9.217936 37 H 8.342163 9.147953 10.518369 11.167550 10.526368 38 H 10.059760 10.636390 12.022184 12.855319 12.392421 39 H 8.152430 8.185679 9.468510 10.604094 10.586486 40 H 5.899056 6.126398 7.465039 8.475730 8.319301 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987087 4.052826 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654140 4.734223 5.439202 5.222372 47 H 4.008190 4.727357 5.639132 5.959725 5.405590 48 H 2.666692 3.192154 3.927899 4.235061 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012591 4.964662 0.000000 35 H 2.833296 7.123864 4.786844 3.481434 0.000000 36 H 7.858158 8.734126 8.552659 5.226869 5.206688 37 H 9.148959 8.367946 9.279000 5.639135 6.817552 38 H 11.046138 9.117380 10.907609 7.028878 8.943159 39 H 9.447348 7.395330 9.501486 5.023930 8.084843 40 H 7.130760 6.469666 7.582296 2.759480 5.630031 41 H 3.369485 5.291255 4.230543 3.170956 4.522798 42 H 3.390732 8.010132 4.857156 6.933383 6.064862 43 H 2.136295 8.022634 4.128649 6.557717 4.576864 44 H 2.807658 5.154800 2.684977 3.642345 2.563057 45 H 4.106987 4.595871 3.790688 2.555958 3.020455 46 H 4.248093 7.417253 6.255346 2.653776 3.062839 47 H 4.428316 8.595657 6.840217 3.884643 2.513980 48 H 3.064998 7.890093 5.743621 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313154 0.000000 38 H 4.713093 2.457440 0.000000 39 H 6.301819 4.959450 4.305411 0.000000 40 H 4.762700 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809925 10.094656 7.337702 5.436665 42 H 11.095403 12.250680 13.926883 11.579346 9.494016 43 H 9.730043 11.174292 13.144497 11.550572 9.240106 44 H 6.035821 7.110374 9.065749 8.310249 6.116019 45 H 4.829702 5.526694 7.346528 6.682449 4.607663 46 H 5.809681 6.878676 8.454964 6.376953 4.040906 47 H 5.372878 6.965438 8.864084 7.541840 5.154601 48 H 6.703389 8.112804 9.925000 8.087707 5.702592 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987245 4.531878 0.000000 45 H 4.567289 7.200092 6.086206 1.772392 0.000000 46 H 3.494982 6.393855 6.057146 4.767436 4.407279 47 H 4.896820 6.873351 5.984930 4.911369 4.822661 48 H 3.556676 5.131638 4.543202 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496794863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000010 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3566. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3566. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2587 463. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 0.000000061 -0.000000114 2 9 0.000000218 0.000000701 0.000000374 3 9 0.000000111 0.000000788 0.000000180 4 8 -0.000000032 0.000000156 0.000000042 5 7 0.000000227 -0.000000030 0.000000462 6 7 0.000000158 -0.000000237 0.000000503 7 7 0.000000384 -0.000000109 0.000000763 8 7 -0.000000001 -0.000000199 -0.000000189 9 7 -0.000000383 -0.000001486 -0.000000704 10 6 0.000000320 -0.000000205 0.000000543 11 6 0.000000343 0.000000161 0.000000654 12 6 0.000000173 0.000000163 0.000000302 13 6 0.000000046 0.000000162 0.000000116 14 6 -0.000000034 0.000000365 -0.000000048 15 6 -0.000000122 0.000000540 -0.000000265 16 6 -0.000000234 0.000000175 -0.000000170 17 6 -0.000000107 -0.000000270 -0.000000283 18 6 -0.000000154 -0.000000271 -0.000000194 19 6 -0.000000383 -0.000001284 -0.000000666 20 6 -0.000000214 -0.000000549 -0.000000403 21 6 -0.000000233 -0.000000787 -0.000000409 22 6 -0.000000387 -0.000000981 -0.000000438 23 6 -0.000000277 -0.000001045 -0.000000567 24 6 -0.000000260 -0.000000815 -0.000000596 25 6 -0.000000318 -0.000000527 -0.000000470 26 6 0.000000135 0.000000507 0.000000196 27 6 0.000000075 0.000000543 0.000000156 28 6 0.000000158 0.000000790 0.000000185 29 6 0.000000219 0.000000950 0.000000372 30 6 0.000000220 0.000000942 0.000000430 31 6 0.000000203 0.000000709 0.000000322 32 1 0.000000291 -0.000000468 0.000000621 33 1 0.000000377 0.000000295 0.000000767 34 1 -0.000000007 -0.000000039 -0.000000170 35 1 0.000000074 0.000000439 0.000000083 36 1 -0.000000169 -0.000000333 -0.000000305 37 1 -0.000000179 -0.000000801 -0.000000324 38 1 -0.000000299 -0.000001196 -0.000000486 39 1 -0.000000327 -0.000000805 -0.000000622 40 1 -0.000000223 -0.000000388 -0.000000441 41 1 0.000000038 0.000000381 0.000000048 42 1 0.000000249 0.000001146 0.000000404 43 1 0.000000307 0.000001084 0.000000506 44 1 0.000000245 0.000000208 0.000000508 45 1 0.000000160 -0.000000064 0.000000279 46 1 -0.000000153 0.000000382 -0.000000362 47 1 -0.000000159 0.000000551 -0.000000383 48 1 -0.000000079 0.000000691 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000030 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -1.55D-11 DEPred=-5.82D-12 R= 2.66D+00 Trust test= 2.66D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.68386946D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.931063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964719 7.977465 6.695197 2 9 0 -2.003127 10.812773 2.790485 3 9 0 2.382338 9.359616 -0.049469 4 8 0 1.084526 8.430853 4.470817 5 7 0 1.112613 11.208235 5.094552 6 7 0 2.114123 10.936100 5.958482 7 7 0 2.699034 12.629221 4.575607 8 7 0 -0.487529 7.380559 6.491536 9 7 0 3.764025 4.202903 11.977354 10 6 0 3.038410 11.812931 5.606696 11 6 0 1.479356 12.215164 4.279701 12 6 0 -0.110888 10.438687 5.110348 13 6 0 -0.054232 9.196519 4.177880 14 6 0 -1.351268 8.341294 4.376552 15 6 0 -1.364431 7.115303 3.453922 16 6 0 -1.472845 7.893720 5.807506 17 6 0 -2.182968 7.278227 8.052157 18 6 0 -0.862869 7.032150 7.771471 19 6 0 2.980637 4.685579 11.266068 20 6 0 0.124825 6.437176 8.682566 21 6 0 -0.109514 6.367900 10.064136 22 6 0 0.820633 5.792457 10.914127 23 6 0 2.016764 5.277911 10.392551 24 6 0 2.266458 5.349258 9.015129 25 6 0 1.326683 5.924080 8.173674 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183170 9.291829 1.968385 28 6 0 1.294978 9.718861 0.653794 29 6 0 0.327566 10.500707 0.041346 30 6 0 -0.791196 10.863461 0.784797 31 6 0 -0.900687 10.436257 2.098349 32 1 0 3.989775 11.868476 6.118715 33 1 0 0.834738 12.611516 3.507626 34 1 0 0.911037 7.992842 5.326938 35 1 0 -2.211546 8.973726 4.140462 36 1 0 -2.733153 7.070302 8.958603 37 1 0 -1.019385 6.782808 10.485358 38 1 0 0.631891 5.746173 11.981247 39 1 0 3.191847 4.952010 8.611900 40 1 0 1.515546 5.972961 7.107178 41 1 0 1.958835 8.682243 2.414587 42 1 0 0.449152 10.815769 -0.988877 43 1 0 -1.580375 11.473013 0.358545 44 1 0 -0.939875 11.090005 4.828559 45 1 0 -0.258181 10.114523 6.141990 46 1 0 -0.481612 6.497544 3.633674 47 1 0 -2.257025 6.511269 3.636145 48 1 0 -1.367284 7.422574 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920407 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793736 0.000000 5 N 5.442846 3.895247 5.611643 2.846696 0.000000 6 N 5.923757 5.196457 6.217132 3.090223 1.350354 7 N 7.629521 5.347566 5.672913 4.499323 2.192085 8 N 2.556217 5.270191 7.411987 2.767270 4.377570 9 N 9.350106 12.702322 13.158466 9.022381 10.172395 10 C 7.206468 5.860755 6.200112 4.067718 2.082461 11 C 6.598675 4.038831 5.264147 3.809649 1.346250 12 C 4.088240 3.016997 5.831319 2.422687 1.445478 13 C 4.036571 2.887098 4.882003 1.403149 2.499763 14 C 2.848107 3.008111 5.879324 2.439262 3.847802 15 C 3.716196 3.810428 5.599015 2.960091 5.057618 16 C 1.738015 4.231369 7.163480 2.935199 4.263672 17 C 1.715054 6.341179 9.529457 4.983077 5.920578 18 C 2.543572 6.356376 8.781547 4.079587 5.339298 19 C 8.190032 11.585159 12.257486 7.987349 9.171814 20 C 3.983391 7.641377 9.480794 4.757584 6.050832 21 C 4.700281 8.732048 10.837191 6.080026 7.044089 22 C 6.074745 9.958451 11.634603 6.967569 7.955084 23 C 6.765589 10.226711 11.217386 6.773259 8.003438 24 C 6.297203 9.318023 9.912787 5.616401 7.143521 25 C 4.981808 7.997854 8.974263 4.478135 6.119567 26 C 5.266008 2.375624 3.626511 2.358306 3.022819 27 C 6.424584 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840895 3.617635 2.352110 4.947474 5.162537 30 C 6.927193 2.343956 3.609552 4.798194 4.724123 31 C 5.606861 1.355061 4.068234 3.686640 3.691416 32 H 7.989823 6.935885 6.850163 4.793046 3.124562 33 H 6.787556 3.435586 5.061902 4.297450 2.136527 34 H 4.110213 4.783091 5.739212 0.977188 3.230075 35 H 2.843674 2.290844 6.229623 3.356775 4.117444 36 H 2.449403 7.251531 10.609174 6.046983 6.844216 37 H 4.424573 8.741821 11.366364 6.581580 7.293189 38 H 6.771749 10.820529 12.683026 7.988675 8.802941 39 H 7.122530 9.758339 9.752006 5.804457 7.472302 40 H 4.925499 7.378257 7.964820 3.630070 5.623265 41 H 6.562143 4.514155 2.590321 2.248487 3.778748 42 H 8.874429 4.505248 2.596166 5.991643 6.132073 43 H 7.368068 2.555185 4.509547 5.767774 5.454544 44 H 4.155987 2.315406 6.150325 3.361141 2.073026 45 H 3.492621 3.842522 6.773211 2.725881 2.042647 46 H 4.210571 4.652652 5.473500 2.625125 5.183273 47 H 3.465308 4.391188 6.574231 3.943024 5.961785 48 H 4.611167 3.470750 4.882389 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437861 6.432218 0.000000 9 N 9.180683 11.266006 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951097 0.000000 11 C 2.203915 1.321597 5.668709 11.343275 2.086470 12 C 2.432576 3.602784 3.376639 10.052648 3.471741 13 C 3.301280 4.418382 2.972955 10.017338 4.295528 14 C 4.609171 5.901769 2.478349 10.053093 5.730164 15 C 5.742095 6.940693 3.172762 10.364942 6.788752 16 C 4.705870 6.430172 1.304637 8.894602 5.979294 17 C 6.019012 8.034518 2.306626 7.760896 7.335299 18 C 5.233568 7.363960 1.378587 6.863107 6.539273 19 C 8.245625 10.389563 6.487468 1.163013 9.101153 20 C 5.623011 7.863529 2.462835 5.393642 6.844611 21 C 6.532182 8.787265 3.732538 4.832382 7.708862 22 C 7.258691 9.510340 4.877772 3.510083 8.326672 23 C 7.189266 9.399153 5.090238 2.592327 8.164230 24 C 6.370173 8.537818 4.251958 3.511639 7.347952 25 C 5.536017 7.732292 2.870937 4.834363 6.648154 26 C 4.037249 4.386129 4.430074 11.353617 4.670797 27 C 4.414881 4.498181 5.186818 11.521173 4.799497 28 C 5.503852 5.081553 6.536377 12.835303 5.652957 29 C 6.196278 5.542017 7.211426 13.926230 6.328011 30 C 5.934069 5.447004 6.692510 13.798058 6.230416 31 C 4.923367 4.889160 5.367316 12.578114 5.451624 32 H 2.100731 2.150797 6.350326 9.650680 1.081825 33 H 3.232730 2.148603 6.165633 12.289092 3.146427 34 H 3.241764 5.025679 1.920199 8.168917 4.381445 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887758 8.923054 3.350449 7.716745 8.187720 37 H 6.896471 9.106719 4.073179 5.635865 8.097480 38 H 8.087400 10.319541 5.836200 3.491699 9.123145 39 H 6.634113 8.687583 4.891993 3.494971 7.491798 40 H 5.129380 7.219092 2.524411 5.648661 6.218988 41 H 4.202758 4.560322 4.929563 10.713062 4.599592 42 H 7.145097 6.270092 8.284602 14.927878 7.155429 43 H 6.730296 6.118314 7.453595 14.711010 6.999414 44 H 3.259957 3.959145 4.090245 10.984722 4.117629 45 H 2.517238 4.185974 2.765745 9.229131 3.746817 46 H 5.642991 6.971456 2.991175 9.638869 6.673582 47 H 6.639225 7.929340 3.469876 10.543118 7.748052 48 H 6.090166 6.953727 4.180072 11.327872 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212308 4.789182 4.818857 3.915598 4.673363 18 C 6.673987 4.387658 4.272269 3.671221 4.347379 19 C 10.380647 8.974891 8.933164 8.921608 9.263520 20 C 7.389527 5.369208 5.285662 4.934194 5.478728 21 C 8.377033 6.411811 6.530861 6.146938 6.769665 22 C 9.257467 7.492599 7.598029 7.345312 7.885372 23 C 9.261815 7.685193 7.633259 7.544547 7.934296 24 C 8.377618 6.841154 6.601969 6.599744 6.872358 25 C 7.400275 5.642008 5.346227 5.237602 5.562119 26 C 3.316565 2.517995 1.524988 2.537873 2.998597 27 C 3.738421 3.586335 2.534189 3.623004 3.665291 28 C 4.405987 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125970 5.096027 30 C 4.381422 4.399277 3.851600 4.424444 4.636972 31 C 3.686110 3.113827 2.564739 3.127635 3.616818 32 H 3.131193 4.458311 5.221129 6.633466 7.639456 33 H 1.081077 2.860789 3.591896 4.875290 5.920101 34 H 4.387220 2.659587 1.923777 2.478442 3.075064 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130619 5.747292 5.878157 4.951790 5.672473 37 H 8.617678 6.563654 6.822154 6.313203 7.047745 38 H 10.093554 8.353482 8.559683 8.276409 8.864259 39 H 8.628672 7.298805 6.943588 7.075685 7.214170 40 H 6.852812 5.155126 4.629937 4.613452 4.790145 41 H 4.023689 3.825699 2.725091 3.862943 3.818326 42 H 5.547751 6.136479 5.437900 6.176761 6.059785 43 H 5.028738 5.080241 4.700942 5.099464 5.349544 44 H 2.723951 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176700 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764506 2.453008 2.425027 25 C 4.161200 3.763792 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758513 10.297915 6.766871 27 C 4.873189 7.238630 6.555015 10.530686 7.372202 28 C 6.128029 8.531622 7.907973 11.865738 8.752137 29 C 6.579246 8.992233 8.555867 12.917000 9.551130 30 C 5.874659 8.222253 7.968544 12.737739 9.099772 31 C 4.533178 6.860410 6.616168 11.497045 7.771501 32 H 6.762821 7.931667 7.047681 8.894246 7.142142 33 H 5.733410 7.629108 7.224373 11.296849 8.087426 34 H 2.433857 4.184538 3.169449 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034316 2.687010 4.593496 2.152080 41 H 4.889795 7.134983 6.275430 9.765558 6.905902 42 H 7.643512 10.058954 9.632283 13.934538 10.621397 43 H 6.520282 8.783565 8.671075 13.632540 9.877079 44 H 3.385060 5.144562 5.013267 9.890835 6.134800 45 H 2.553284 3.924044 3.538627 8.137540 4.485989 46 H 2.767200 4.798653 4.189573 8.574604 5.085540 47 H 2.690895 4.482730 4.394986 9.433025 5.580776 48 H 3.436289 5.707284 5.403941 10.242492 6.526973 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039561 9.081598 9.037360 7.929037 6.717922 27 C 8.704112 9.612665 9.368724 8.147023 7.061723 28 C 10.087421 10.996185 10.727833 9.484152 8.423180 29 C 10.850228 11.858672 11.716588 10.527370 9.385015 30 C 10.333483 11.441870 11.462632 10.367934 9.136651 31 C 8.979490 10.111664 10.193813 9.151514 7.888630 32 H 7.913713 8.364056 8.099012 7.338886 6.830136 33 H 9.102866 10.067573 10.128235 9.226203 8.169199 34 H 5.111066 6.005543 5.852684 4.735869 3.543507 35 H 6.804321 8.074474 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255292 9.049229 8.674142 7.400715 6.416709 42 H 11.927479 12.924905 12.753909 11.544068 10.423580 43 H 11.064542 12.225133 12.328827 11.279847 10.015881 44 H 7.099228 8.258180 8.572057 7.795134 6.558495 45 H 5.426095 6.528199 6.829016 6.110359 4.919283 46 H 6.442523 7.429535 7.308338 6.150651 4.920405 47 H 6.778748 7.934588 8.089218 7.123597 5.811791 48 H 7.832751 8.935563 8.935738 7.822562 6.540412 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641967 5.633948 6.461280 7.226132 7.233147 33 H 3.159577 3.675730 4.089454 4.089968 3.621209 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314801 9.602633 10.032605 9.217937 37 H 8.342175 9.147965 10.518381 11.167562 10.526380 38 H 10.059768 10.636399 12.022193 12.855327 12.392429 39 H 8.152417 8.185665 9.468497 10.604082 10.586474 40 H 5.899041 6.126382 7.465024 8.475716 8.319288 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324068 3.654137 4.734220 5.439200 5.222372 47 H 4.008190 4.727354 5.639130 5.959724 5.405591 48 H 2.666692 3.192151 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119217 4.162229 0.000000 34 H 4.435809 5.012592 4.964663 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858160 8.734140 8.552664 5.226872 5.206687 37 H 9.148972 8.367991 9.279027 5.639149 6.817556 38 H 11.046146 9.117415 10.907627 7.028888 8.943162 39 H 9.447335 7.395280 9.501453 5.023916 8.084839 40 H 7.130747 6.469618 7.582261 2.759457 5.630028 41 H 3.369485 5.291253 4.230545 3.170953 4.522796 42 H 3.390732 8.010123 4.857152 6.933382 6.064862 43 H 2.136296 8.022625 4.128641 6.557717 4.576866 44 H 2.807662 5.154801 2.684979 3.642345 2.563056 45 H 4.106989 4.595869 3.790688 2.555956 3.020459 46 H 4.248093 7.417253 6.255343 2.653776 3.062839 47 H 4.428317 8.595657 6.840214 3.884643 2.513980 48 H 3.064999 7.890090 5.743617 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313144 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305412 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809937 10.094665 7.337687 5.436646 42 H 11.095403 12.250692 13.926892 11.579334 9.494003 43 H 9.730045 11.174304 13.144505 11.550561 9.240094 44 H 6.035820 7.110389 9.065755 8.310221 6.115990 45 H 4.829709 5.526717 7.346538 6.682416 4.607627 46 H 5.809678 6.878673 8.454964 6.376968 4.040923 47 H 5.372874 6.965429 8.864080 7.541858 5.154622 48 H 6.703386 8.112802 9.925001 8.087717 5.702603 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531883 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494977 6.393854 6.057147 4.767436 4.407279 47 H 4.896816 6.873350 5.984932 4.911369 4.822663 48 H 3.556672 5.131637 4.543203 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498446875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000008 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3148 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 0.000000092 -0.000000146 2 9 0.000000252 0.000000662 0.000000400 3 9 0.000000124 0.000000808 0.000000141 4 8 0.000000016 0.000000070 -0.000000069 5 7 0.000000235 0.000000044 0.000000493 6 7 0.000000243 -0.000000256 0.000000381 7 7 0.000000381 0.000000020 0.000000726 8 7 -0.000000172 -0.000000055 -0.000000166 9 7 -0.000000498 -0.000001440 -0.000000806 10 6 0.000000285 -0.000000331 0.000000677 11 6 0.000000291 0.000000017 0.000000684 12 6 0.000000171 0.000000051 0.000000346 13 6 0.000000123 0.000000410 0.000000117 14 6 0.000000027 0.000000310 -0.000000055 15 6 -0.000000103 0.000000470 -0.000000272 16 6 0.000000013 0.000000053 -0.000000087 17 6 -0.000000106 -0.000000206 -0.000000231 18 6 -0.000000131 -0.000000355 -0.000000326 19 6 -0.000000261 -0.000001331 -0.000000555 20 6 -0.000000205 -0.000000547 -0.000000429 21 6 -0.000000210 -0.000000785 -0.000000351 22 6 -0.000000207 -0.000001039 -0.000000497 23 6 -0.000000437 -0.000000970 -0.000000636 24 6 -0.000000371 -0.000000781 -0.000000570 25 6 -0.000000179 -0.000000620 -0.000000421 26 6 0.000000135 0.000000490 0.000000187 27 6 0.000000091 0.000000556 0.000000145 28 6 0.000000116 0.000000751 0.000000272 29 6 0.000000231 0.000000977 0.000000316 30 6 0.000000253 0.000000937 0.000000377 31 6 0.000000149 0.000000703 0.000000399 32 1 0.000000302 -0.000000419 0.000000627 33 1 0.000000387 0.000000314 0.000000714 34 1 -0.000000087 -0.000000020 -0.000000010 35 1 0.000000028 0.000000489 0.000000042 36 1 -0.000000155 -0.000000371 -0.000000246 37 1 -0.000000221 -0.000000752 -0.000000309 38 1 -0.000000289 -0.000001190 -0.000000500 39 1 -0.000000346 -0.000000824 -0.000000606 40 1 -0.000000251 -0.000000407 -0.000000445 41 1 0.000000024 0.000000421 0.000000026 42 1 0.000000249 0.000001138 0.000000412 43 1 0.000000285 0.000001084 0.000000514 44 1 0.000000237 0.000000229 0.000000408 45 1 0.000000119 -0.000000075 0.000000278 46 1 -0.000000180 0.000000415 -0.000000370 47 1 -0.000000175 0.000000558 -0.000000372 48 1 -0.000000074 0.000000702 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000026 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 3.77D-11 DEPred=-4.93D-12 R=-7.65D+00 Trust test=-7.65D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.00241109D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 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0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.269105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964716 7.977470 6.695198 2 9 0 -2.003130 10.812766 2.790482 3 9 0 2.382341 9.359621 -0.049469 4 8 0 1.084528 8.430856 4.470819 5 7 0 1.112609 11.208238 5.094553 6 7 0 2.114118 10.936105 5.958486 7 7 0 2.699029 12.629228 4.575613 8 7 0 -0.487527 7.380559 6.491536 9 7 0 3.764021 4.202890 11.977351 10 6 0 3.038403 11.812938 5.606702 11 6 0 1.479352 12.215168 4.279703 12 6 0 -0.110891 10.438689 5.110346 13 6 0 -0.054231 9.196520 4.177880 14 6 0 -1.351265 8.341293 4.376552 15 6 0 -1.364425 7.115300 3.453922 16 6 0 -1.472842 7.893720 5.807506 17 6 0 -2.182965 7.278232 8.052159 18 6 0 -0.862867 7.032152 7.771471 19 6 0 2.980634 4.685570 11.266066 20 6 0 0.124826 6.437176 8.682566 21 6 0 -0.109506 6.367914 10.064138 22 6 0 0.820641 5.792468 10.914128 23 6 0 2.016763 5.277905 10.392549 24 6 0 2.266450 5.349239 9.015126 25 6 0 1.326676 5.924064 8.173671 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183172 9.291833 1.968386 28 6 0 1.294980 9.718863 0.653794 29 6 0 0.327566 10.500705 0.041344 30 6 0 -0.791198 10.863457 0.784795 31 6 0 -0.900688 10.436253 2.098347 32 1 0 3.989767 11.868485 6.118724 33 1 0 0.834735 12.611520 3.507627 34 1 0 0.911038 7.992846 5.326941 35 1 0 -2.211545 8.973723 4.140459 36 1 0 -2.733150 7.070307 8.958605 37 1 0 -1.019370 6.782836 10.485361 38 1 0 0.631903 5.746195 11.981249 39 1 0 3.191833 4.951978 8.611895 40 1 0 1.515534 5.972935 7.107174 41 1 0 1.958839 8.682250 2.414588 42 1 0 0.449151 10.815767 -0.988879 43 1 0 -1.580378 11.473005 0.358542 44 1 0 -0.939878 11.090005 4.828553 45 1 0 -0.258187 10.114527 6.141988 46 1 0 -0.481606 6.497544 3.633676 47 1 0 -2.257018 6.511266 3.636146 48 1 0 -1.367278 7.422570 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920403 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642177 4.246252 4.793738 0.000000 5 N 5.442840 3.895249 5.611645 2.846696 0.000000 6 N 5.923750 5.196459 6.217134 3.090222 1.350354 7 N 7.629515 5.347571 5.672918 4.499324 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377571 9 N 9.350106 12.702324 13.158468 9.022383 10.172403 10 C 7.206461 5.860759 6.200117 4.067718 2.082461 11 C 6.598670 4.038835 5.264149 3.809649 1.346250 12 C 4.088236 3.016996 5.831319 2.422687 1.445478 13 C 4.036570 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879325 2.439262 3.847801 15 C 3.716199 3.810427 5.599016 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935199 4.263671 17 C 1.715054 6.341176 9.529458 4.983076 5.920573 18 C 2.543572 6.356374 8.781548 4.079587 5.339297 19 C 8.190032 11.585161 12.257489 7.987351 9.171821 20 C 3.983391 7.641376 9.480795 4.757583 6.050833 21 C 4.700281 8.732043 10.837188 6.080021 7.044080 22 C 6.074745 9.958448 11.634601 6.967565 7.955078 23 C 6.765588 10.226712 11.217388 6.773260 8.003443 24 C 6.297203 9.318027 9.912793 5.616407 7.143536 25 C 4.981807 7.997858 8.974269 4.478142 6.119582 26 C 5.266007 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840894 3.617635 2.352110 4.947475 5.162539 30 C 6.927191 2.343956 3.609552 4.798194 4.724126 31 C 5.606859 1.355061 4.068234 3.686641 3.691418 32 H 7.989816 6.935888 6.850169 4.793046 3.124563 33 H 6.787552 3.435592 5.061903 4.297451 2.136527 34 H 4.110211 4.783089 5.739214 0.977188 3.230074 35 H 2.843674 2.290841 6.229623 3.356775 4.117444 36 H 2.449404 7.251529 10.609175 6.046982 6.844212 37 H 4.424574 8.741812 11.366358 6.581571 7.293170 38 H 6.771750 10.820524 12.683022 7.988669 8.802930 39 H 7.122529 9.758346 9.752016 5.804467 7.472326 40 H 4.925497 7.378264 7.964831 3.630084 5.623289 41 H 6.562144 4.514155 2.590321 2.248489 3.778747 42 H 8.874428 4.505248 2.596166 5.991645 6.132075 43 H 7.368065 2.555185 4.509546 5.767774 5.454547 44 H 4.155986 2.315404 6.150322 3.361141 2.073026 45 H 3.492614 3.842519 6.773212 2.725882 2.042647 46 H 4.210574 4.652650 5.473503 2.625125 5.183273 47 H 3.465312 4.391186 6.574233 3.943024 5.961785 48 H 4.611170 3.470749 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432218 0.000000 9 N 9.180691 11.266015 7.633308 0.000000 10 C 1.321701 1.358179 5.732460 9.951106 0.000000 11 C 2.203915 1.321597 5.668709 11.343283 2.086470 12 C 2.432577 3.602784 3.376641 10.052656 3.471741 13 C 3.301280 4.418384 2.972956 10.017341 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940695 3.172761 10.364937 6.788752 16 C 4.705867 6.430171 1.304637 8.894602 5.979292 17 C 6.019005 8.034512 2.306626 7.760895 7.335292 18 C 5.233565 7.363957 1.378587 6.863107 6.539270 19 C 8.245632 10.389570 6.487468 1.163013 9.101160 20 C 5.623011 7.863528 2.462835 5.393642 6.844610 21 C 6.532170 8.787253 3.732537 4.832382 7.708848 22 C 7.258683 9.510331 4.877771 3.510083 8.326662 23 C 7.189271 9.399158 5.090238 2.592328 8.164235 24 C 6.370190 8.537835 4.251959 3.511639 7.347970 25 C 5.536033 7.732308 2.870938 4.834363 6.648170 26 C 4.037251 4.386133 4.430075 11.353619 4.670800 27 C 4.414883 4.498184 5.186820 11.521176 4.799500 28 C 5.503855 5.081559 6.536378 12.835305 5.652961 29 C 6.196281 5.542025 7.211426 13.926232 6.328017 30 C 5.934072 5.447011 6.692510 13.798060 6.230421 31 C 4.923370 4.889166 5.367316 12.578117 5.451628 32 H 2.100731 2.150797 6.350325 9.650689 1.081825 33 H 3.232730 2.148603 6.165634 12.289100 3.146427 34 H 3.241762 5.025678 1.920199 8.168918 4.381444 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887751 8.923048 3.350449 7.716743 8.187712 37 H 6.896448 9.106696 4.073176 5.635865 8.097454 38 H 8.087386 10.319525 5.836199 3.491699 9.123128 39 H 6.634141 8.687611 4.891995 3.494971 7.491828 40 H 5.129409 7.219120 2.524414 5.648661 6.219017 41 H 4.202759 4.560323 4.929565 10.713065 4.599593 42 H 7.145101 6.270100 8.284602 14.927880 7.155436 43 H 6.730300 6.118322 7.453594 14.711013 6.999421 44 H 3.259957 3.959144 4.090248 10.984731 4.117629 45 H 2.517239 4.185974 2.765748 9.229141 3.746817 46 H 5.642990 6.971458 2.991173 9.638863 6.673583 47 H 6.639223 7.929342 3.469873 10.543111 7.748052 48 H 6.090165 6.953730 4.180071 11.327867 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969480 2.522980 1.504239 2.481340 17 C 7.212304 4.789180 4.818856 3.915598 4.673364 18 C 6.673986 4.387659 4.272269 3.671221 4.347379 19 C 10.380653 8.974898 8.933166 8.921607 9.263515 20 C 7.389528 5.369211 5.285663 4.934194 5.478726 21 C 8.377024 6.411807 6.530857 6.146936 6.769664 22 C 9.257460 7.492597 7.598027 7.345311 7.885371 23 C 9.261820 7.685198 7.633261 7.544547 7.934292 24 C 8.377633 6.841167 6.601976 6.599744 6.872351 25 C 7.400289 5.642021 5.346234 5.237603 5.562113 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738423 3.586334 2.534190 3.623005 3.665292 28 C 4.405990 4.728158 3.809514 4.770664 4.657434 29 C 4.714836 5.088307 4.354032 5.125969 5.096027 30 C 4.381428 4.399276 3.851600 4.424443 4.636972 31 C 3.686115 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458312 5.221129 6.633466 7.639457 33 H 1.081077 2.860789 3.591897 4.875292 5.920103 34 H 4.387219 2.659586 1.923776 2.478441 3.075064 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130614 5.747290 5.878156 4.951790 5.672474 37 H 8.617658 6.563641 6.822147 6.313200 7.047746 38 H 10.093542 8.353476 8.559679 8.276407 8.864259 39 H 8.628696 7.298824 6.943598 7.075686 7.214162 40 H 6.852837 5.155147 4.629949 4.613454 4.790137 41 H 4.023689 3.825699 2.725091 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059785 43 H 5.028744 5.080240 4.700942 5.099463 5.349543 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078975 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248256 5.758513 10.297917 6.766872 27 C 4.873190 7.238630 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737741 9.099772 31 C 4.533177 6.860408 6.616167 11.497047 7.771501 32 H 6.762818 7.931659 7.047677 8.894254 7.142140 33 H 5.733410 7.629105 7.224373 11.296855 8.087427 34 H 2.433856 4.184536 3.169448 7.105949 3.781330 35 H 2.119229 4.263437 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829288 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408421 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934540 10.621398 43 H 6.520281 8.783563 8.671074 13.632542 9.877078 44 H 3.385061 5.144562 5.013270 9.890844 6.134805 45 H 2.553282 3.924040 3.538628 8.137549 4.485994 46 H 2.767200 4.798654 4.189572 8.574598 5.085537 47 H 2.690895 4.482732 4.394985 9.433019 5.580773 48 H 3.436289 5.707286 5.403940 10.242488 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081595 9.037362 7.929043 6.717927 27 C 8.704109 9.612663 9.368725 8.147029 7.061729 28 C 10.087418 10.996183 10.727834 9.484157 8.423185 29 C 10.850225 11.858670 11.716589 10.527375 9.385020 30 C 10.333480 11.441868 11.462634 10.367939 9.136656 31 C 8.979486 10.111662 10.193814 9.151519 7.888634 32 H 7.913697 8.364044 8.099016 7.338905 6.830153 33 H 9.102859 10.067568 10.128240 9.226217 8.169213 34 H 5.111062 6.005539 5.852685 4.735875 3.543513 35 H 6.804320 8.074473 8.403944 7.546635 6.171404 36 H 2.932416 4.252807 5.275469 5.287842 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674144 7.400722 6.416716 42 H 11.927475 12.924903 12.753910 11.544073 10.423585 43 H 11.064539 12.225130 12.328828 11.279852 10.015885 44 H 7.099226 8.258181 8.572064 7.795148 6.558508 45 H 5.426091 6.528199 6.829024 6.110375 4.919299 46 H 6.442522 7.429533 7.308333 6.150643 4.920398 47 H 6.778749 7.934587 8.089213 7.123587 5.811781 48 H 7.832750 8.935561 8.935734 7.822556 6.540407 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641970 5.633952 6.461286 7.226139 7.233153 33 H 3.159580 3.675731 4.089456 4.089973 3.621215 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302339 8.314802 9.602634 10.032605 9.217936 37 H 8.342168 9.147958 10.518374 11.167555 10.526372 38 H 10.059764 10.636394 12.022188 12.855323 12.392424 39 H 8.152426 8.185675 9.468507 10.604091 10.586482 40 H 5.899051 6.126393 7.465034 8.475725 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324069 3.654139 4.734222 5.439201 5.222372 47 H 4.008190 4.727355 5.639131 5.959724 5.405589 48 H 2.666692 3.192153 3.927897 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490860 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012591 4.964662 0.000000 35 H 2.833295 7.123864 4.786843 3.481434 0.000000 36 H 7.858158 8.734131 8.552661 5.226870 5.206688 37 H 9.148964 8.367963 9.279011 5.639140 6.817554 38 H 11.046141 9.117395 10.907617 7.028882 8.943161 39 H 9.447343 7.395314 9.501476 5.023926 8.084841 40 H 7.130756 6.469650 7.582284 2.759472 5.630030 41 H 3.369485 5.291255 4.230545 3.170956 4.522797 42 H 3.390732 8.010131 4.857157 6.933383 6.064861 43 H 2.136296 8.022632 4.128648 6.557717 4.576864 44 H 2.807659 5.154801 2.684977 3.642345 2.563057 45 H 4.106987 4.595870 3.790688 2.555957 3.020456 46 H 4.248093 7.417253 6.255345 2.653776 3.062839 47 H 4.428316 8.595657 6.840216 3.884643 2.513980 48 H 3.064999 7.890092 5.743620 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809931 10.094661 7.337698 5.436659 42 H 11.095402 12.250685 13.926887 11.579343 9.494012 43 H 9.730043 11.174296 13.144500 11.550569 9.240102 44 H 6.035821 7.110381 9.065753 8.310240 6.116009 45 H 4.829704 5.526704 7.346533 6.682438 4.607651 46 H 5.809680 6.878675 8.454963 6.376957 4.040911 47 H 5.372876 6.965434 8.864082 7.541846 5.154608 48 H 6.703388 8.112803 9.925000 8.087710 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987246 4.531879 0.000000 45 H 4.567289 7.200092 6.086206 1.772392 0.000000 46 H 3.494980 6.393855 6.057146 4.767436 4.407279 47 H 4.896818 6.873350 5.984930 4.911369 4.822661 48 H 3.556674 5.131637 4.543202 4.416432 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496806911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000003 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3157 1479. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 728 42. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000084 -0.000000173 2 9 0.000000276 0.000000684 0.000000327 3 9 0.000000144 0.000000785 0.000000136 4 8 -0.000000090 0.000000135 0.000000025 5 7 0.000000398 0.000000006 0.000000518 6 7 -0.000000007 -0.000000157 0.000000267 7 7 0.000000509 0.000000110 0.000000627 8 7 -0.000000070 -0.000000205 -0.000000093 9 7 -0.000000433 -0.000001453 -0.000000752 10 6 0.000000350 -0.000000411 0.000000780 11 6 0.000000026 -0.000000111 0.000000751 12 6 0.000000217 0.000000213 0.000000329 13 6 0.000000120 0.000000351 0.000000075 14 6 -0.000000023 0.000000376 -0.000000080 15 6 -0.000000113 0.000000484 -0.000000287 16 6 -0.000000172 0.000000131 -0.000000128 17 6 -0.000000100 -0.000000268 -0.000000256 18 6 -0.000000053 -0.000000261 -0.000000327 19 6 -0.000000333 -0.000001319 -0.000000610 20 6 -0.000000223 -0.000000526 -0.000000571 21 6 -0.000000220 -0.000000821 -0.000000285 22 6 -0.000000215 -0.000001078 -0.000000415 23 6 -0.000000399 -0.000000963 -0.000000704 24 6 -0.000000327 -0.000000782 -0.000000533 25 6 -0.000000181 -0.000000602 -0.000000402 26 6 0.000000268 0.000000425 0.000000148 27 6 -0.000000029 0.000000576 0.000000221 28 6 0.000000152 0.000000734 0.000000321 29 6 0.000000271 0.000000956 0.000000282 30 6 0.000000176 0.000000981 0.000000389 31 6 0.000000144 0.000000664 0.000000534 32 1 0.000000339 -0.000000429 0.000000617 33 1 0.000000421 0.000000318 0.000000753 34 1 0.000000008 -0.000000028 -0.000000166 35 1 0.000000054 0.000000438 0.000000079 36 1 -0.000000198 -0.000000353 -0.000000244 37 1 -0.000000249 -0.000000774 -0.000000310 38 1 -0.000000312 -0.000001197 -0.000000521 39 1 -0.000000359 -0.000000779 -0.000000600 40 1 -0.000000241 -0.000000371 -0.000000436 41 1 0.000000016 0.000000408 0.000000012 42 1 0.000000247 0.000001154 0.000000385 43 1 0.000000282 0.000001104 0.000000496 44 1 0.000000276 0.000000178 0.000000501 45 1 0.000000146 -0.000000056 0.000000244 46 1 -0.000000168 0.000000399 -0.000000362 47 1 -0.000000170 0.000000553 -0.000000375 48 1 -0.000000080 0.000000694 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001453 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000050 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 3.18D-12 DEPred=-2.27D-12 R=-1.40D+00 Trust test=-1.40D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.92836348D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56069 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 -0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 -0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 -0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11472 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56633 0.00000 0.00000 -0.00000 -0.00000 -1.56633 D15 2.57044 0.00000 0.00000 -0.00000 -0.00000 2.57043 D16 0.53114 -0.00000 0.00000 -0.00000 -0.00000 0.53113 D17 1.54006 0.00000 0.00000 -0.00000 -0.00000 1.54005 D18 -0.60637 -0.00000 0.00000 -0.00001 -0.00001 -0.60637 D19 -2.64567 -0.00000 0.00000 -0.00000 -0.00000 -2.64567 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 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0.01256 D103 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.103377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964722 7.977459 6.695195 2 9 0 -2.003124 10.812780 2.790491 3 9 0 2.382329 9.359609 -0.049475 4 8 0 1.084525 8.430850 4.470815 5 7 0 1.112619 11.208230 5.094551 6 7 0 2.114130 10.936092 5.958479 7 7 0 2.699044 12.629212 4.575604 8 7 0 -0.487530 7.380561 6.491537 9 7 0 3.764028 4.202918 11.977359 10 6 0 3.038419 11.812920 5.606691 11 6 0 1.479363 12.215159 4.279700 12 6 0 -0.110884 10.438686 5.110349 13 6 0 -0.054232 9.196518 4.177880 14 6 0 -1.351269 8.341296 4.376553 15 6 0 -1.364436 7.115306 3.453921 16 6 0 -1.472846 7.893720 5.807507 17 6 0 -2.182971 7.278220 8.052154 18 6 0 -0.862871 7.032148 7.771470 19 6 0 2.980639 4.685590 11.266072 20 6 0 0.124823 6.437176 8.682566 21 6 0 -0.109526 6.367881 10.064134 22 6 0 0.820623 5.792442 10.914126 23 6 0 2.016765 5.277918 10.392554 24 6 0 2.266469 5.349285 9.015135 25 6 0 1.326693 5.924103 8.173678 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183165 9.291826 1.968382 28 6 0 1.294972 9.718858 0.653791 29 6 0 0.327562 10.500707 0.041345 30 6 0 -0.791198 10.863465 0.784800 31 6 0 -0.900686 10.436260 2.098352 32 1 0 3.989786 11.868462 6.118708 33 1 0 0.834745 12.611514 3.507628 34 1 0 0.911036 7.992839 5.326936 35 1 0 -2.211546 8.973731 4.140464 36 1 0 -2.733158 7.070292 8.958599 37 1 0 -1.019407 6.782770 10.485353 38 1 0 0.631871 5.746142 11.981243 39 1 0 3.191867 4.952055 8.611909 40 1 0 1.515564 5.972999 7.107185 41 1 0 1.958829 8.682237 2.414582 42 1 0 0.449146 10.815770 -0.988878 43 1 0 -1.580375 11.473020 0.358550 44 1 0 -0.939870 11.090005 4.828563 45 1 0 -0.258174 10.114521 6.141991 46 1 0 -0.481618 6.497546 3.633671 47 1 0 -2.257031 6.511274 3.636146 48 1 0 -1.367290 7.422578 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642180 4.246252 4.793736 0.000000 5 N 5.442853 3.895245 5.611646 2.846696 0.000000 6 N 5.923766 5.196455 6.217133 3.090222 1.350354 7 N 7.629529 5.347563 5.672915 4.499322 2.192085 8 N 2.556217 5.270190 7.411988 2.767270 4.377568 9 N 9.350107 12.702317 13.158469 9.022381 10.172385 10 C 7.206477 5.860753 6.200113 4.067716 2.082461 11 C 6.598682 4.038828 5.264150 3.809648 1.346250 12 C 4.088247 3.016995 5.831320 2.422687 1.445478 13 C 4.036574 2.887097 4.882003 1.403149 2.499762 14 C 2.848106 3.008112 5.879323 2.439262 3.847802 15 C 3.716192 3.810430 5.599011 2.960091 5.057618 16 C 1.738015 4.231369 7.163479 2.935200 4.263674 17 C 1.715054 6.341180 9.529457 4.983080 5.920584 18 C 2.543572 6.356375 8.781548 4.079589 5.339300 19 C 8.190033 11.585155 12.257489 7.987349 9.171805 20 C 3.983391 7.641375 9.480796 4.757585 6.050830 21 C 4.700280 8.732051 10.837198 6.080034 7.044102 22 C 6.074744 9.958453 11.634610 6.967575 7.955092 23 C 6.765589 10.226708 11.217388 6.773259 8.003431 24 C 6.297205 9.318015 9.912784 5.616394 7.143500 25 C 4.981810 7.997847 8.974259 4.478127 6.119547 26 C 5.266009 2.375624 3.626511 2.358305 3.022819 27 C 6.424584 3.625135 2.348262 2.648241 3.667494 28 C 7.594473 4.079165 1.343870 4.033971 4.687412 29 C 7.840894 3.617636 2.352110 4.947474 5.162538 30 C 6.927193 2.343956 3.609553 4.798193 4.724123 31 C 5.606863 1.355061 4.068234 3.686640 3.691415 32 H 7.989832 6.935882 6.850164 4.793044 3.124563 33 H 6.787562 3.435583 5.061905 4.297450 2.136527 34 H 4.110215 4.783090 5.739212 0.977187 3.230074 35 H 2.843674 2.290845 6.229621 3.356775 4.117444 36 H 2.449403 7.251532 10.609174 6.046985 6.844224 37 H 4.424572 8.741830 11.366376 6.581593 7.293214 38 H 6.771748 10.820534 12.683037 7.988685 8.802957 39 H 7.122532 9.758327 9.751998 5.804444 7.472270 40 H 4.925501 7.378245 7.964810 3.630052 5.623230 41 H 6.562142 4.514155 2.590321 2.248488 3.778750 42 H 8.874428 4.505248 2.596166 5.991644 6.132074 43 H 7.368068 2.555185 4.509547 5.767774 5.454543 44 H 4.155994 2.315406 6.150328 3.361141 2.073026 45 H 3.492631 3.842522 6.773212 2.725879 2.042646 46 H 4.210567 4.652653 5.473497 2.625125 5.183273 47 H 3.465301 4.391190 6.574227 3.943024 5.961786 48 H 4.611163 3.470752 4.882385 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432215 0.000000 9 N 9.180671 11.265994 7.633308 0.000000 10 C 1.321701 1.358179 5.732459 9.951083 0.000000 11 C 2.203915 1.321597 5.668706 11.343265 2.086470 12 C 2.432576 3.602783 3.376636 10.052640 3.471741 13 C 3.301279 4.418381 2.972955 10.017336 4.295527 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742094 6.940692 3.172765 10.364948 6.788751 16 C 4.705871 6.430173 1.304637 8.894602 5.979295 17 C 6.019019 8.034525 2.306626 7.760897 7.335306 18 C 5.233570 7.363961 1.378587 6.863107 6.539275 19 C 8.245615 10.389552 6.487468 1.163013 9.101141 20 C 5.623010 7.863527 2.462835 5.393643 6.844609 21 C 6.532197 8.787280 3.732540 4.832382 7.708879 22 C 7.258701 9.510350 4.877774 3.510083 8.326683 23 C 7.189258 9.399145 5.090238 2.592327 8.164221 24 C 6.370147 8.537793 4.251957 3.511639 7.347924 25 C 5.535992 7.732268 2.870936 4.834363 6.648128 26 C 4.037249 4.386128 4.430074 11.353615 4.670796 27 C 4.414882 4.498181 5.186819 11.521174 4.799497 28 C 5.503853 5.081554 6.536377 12.835304 5.652957 29 C 6.196278 5.542017 7.211426 13.926230 6.328011 30 C 5.934068 5.447003 6.692510 13.798056 6.230414 31 C 4.923366 4.889158 5.367315 12.578112 5.451622 32 H 2.100731 2.150797 6.350324 9.650665 1.081825 33 H 3.232730 2.148603 6.165631 12.289083 3.146427 34 H 3.241762 5.025676 1.920200 8.168916 4.381443 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887767 8.923063 3.350449 7.716747 8.187730 37 H 6.896501 9.106750 4.073182 5.635865 8.097512 38 H 8.087420 10.319562 5.836202 3.491699 9.123168 39 H 6.634072 8.687542 4.891991 3.494972 7.491753 40 H 5.129338 7.219051 2.524409 5.648661 6.218943 41 H 4.202760 4.560323 4.929564 10.713064 4.599593 42 H 7.145097 6.270093 8.284602 14.927878 7.155429 43 H 6.730295 6.118312 7.453595 14.711008 6.999413 44 H 3.259956 3.959146 4.090241 10.984713 4.117629 45 H 2.517237 4.185974 2.765741 9.229121 3.746816 46 H 5.642990 6.971455 2.991178 9.638877 6.673581 47 H 6.639224 7.929339 3.469878 10.543126 7.748051 48 H 6.090165 6.953726 4.180075 11.327878 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798819 2.544809 1.566263 0.000000 15 C 5.897254 3.919184 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522981 1.504239 2.481340 17 C 7.212314 4.789187 4.818859 3.915598 4.673360 18 C 6.673988 4.387659 4.272270 3.671221 4.347380 19 C 10.380637 8.974884 8.933162 8.921608 9.263525 20 C 7.389526 5.369206 5.285662 4.934194 5.478730 21 C 8.377046 6.411820 6.530867 6.146940 6.769664 22 C 9.257475 7.492604 7.598034 7.345314 7.885373 23 C 9.261808 7.685187 7.633258 7.544548 7.934301 24 C 8.377596 6.841138 6.601962 6.599743 6.872365 25 C 7.400254 5.641992 5.346219 5.237601 5.562126 26 C 3.316564 2.517996 1.524987 2.537873 2.998596 27 C 3.738422 3.586336 2.534189 3.623003 3.665288 28 C 4.405989 4.728159 3.809513 4.770663 4.657431 29 C 4.714832 5.088308 4.354032 5.125968 5.096025 30 C 4.381421 4.399277 3.851600 4.424444 4.636972 31 C 3.686108 3.113827 2.564738 3.127634 3.616818 32 H 3.131193 4.458311 5.221128 6.633466 7.639455 33 H 1.081077 2.860789 3.591896 4.875290 5.920100 34 H 4.387218 2.659585 1.923776 2.478442 3.075065 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130626 5.747297 5.878159 4.951789 5.672469 37 H 8.617704 6.563673 6.822167 6.313207 7.047742 38 H 10.093571 8.353493 8.559691 8.276412 8.864259 39 H 8.628637 7.298781 6.943576 7.075683 7.214180 40 H 6.852776 5.155099 4.629921 4.613450 4.790157 41 H 4.023692 3.825700 2.725091 3.862942 3.818323 42 H 5.547752 6.136480 5.437899 6.176759 6.059783 43 H 5.028736 5.080241 4.700942 5.099464 5.349545 44 H 2.723951 1.091255 2.189300 2.815841 4.227072 45 H 3.301491 1.091358 2.177625 2.730559 4.176700 46 H 6.078972 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229693 1.371860 0.000000 19 C 7.740902 6.611647 5.700101 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801318 24 C 5.544863 4.944254 3.764506 2.453008 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297914 6.766872 27 C 4.873189 7.238630 6.555016 10.530686 7.372203 28 C 6.128028 8.531622 7.907974 11.865739 8.752138 29 C 6.579245 8.992233 8.555867 12.917000 9.551130 30 C 5.874658 8.222254 7.968544 12.737738 9.099771 31 C 4.533178 6.860411 6.616168 11.497042 7.771500 32 H 6.762822 7.931675 7.047683 8.894233 7.142140 33 H 5.733411 7.629113 7.224374 11.296840 8.087424 34 H 2.433858 4.184540 3.169451 7.105948 3.781332 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829293 2.742227 2.729809 4.583454 2.163039 38 H 6.867092 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883304 4.634008 2.675855 3.408421 40 H 3.782715 4.034320 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275431 9.765560 6.905903 42 H 7.643511 10.058954 9.632283 13.934538 10.621398 43 H 6.520282 8.783565 8.671075 13.632538 9.877078 44 H 3.385060 5.144565 5.013266 9.890826 6.134796 45 H 2.553285 3.924050 3.538627 8.137530 4.485986 46 H 2.767200 4.798650 4.189574 8.574611 5.085544 47 H 2.690894 4.482725 4.394986 9.433032 5.580778 48 H 3.436289 5.707282 5.403942 10.242498 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039567 9.081603 9.037360 7.929031 6.717915 27 C 8.704119 9.612672 9.368725 8.147018 7.061718 28 C 10.087428 10.996192 10.727834 9.484147 8.423175 29 C 10.850234 11.858678 11.716588 10.527365 9.385010 30 C 10.333489 11.441875 11.462631 10.367928 9.136645 31 C 8.979494 10.111668 10.193811 9.151507 7.888623 32 H 7.913731 8.364069 8.099002 7.338854 6.830108 33 H 9.102877 10.067580 10.128228 9.226183 8.169181 34 H 5.111074 6.005549 5.852684 4.735863 3.543499 35 H 6.804323 8.074475 8.403944 7.546632 6.171400 36 H 2.932411 4.252805 5.275472 5.287848 4.290949 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084778 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255300 9.049237 8.674144 7.400711 6.416704 42 H 11.927485 12.924911 12.753909 11.544063 10.423576 43 H 11.064547 12.225136 12.328825 11.279841 10.015875 44 H 7.099234 8.258183 8.572050 7.795118 6.558479 45 H 5.426104 6.528204 6.829008 6.110340 4.919264 46 H 6.442524 7.429537 7.308344 6.150662 4.920416 47 H 6.778744 7.934587 8.089224 7.123609 5.811803 48 H 7.832751 8.935565 8.935743 7.822569 6.540419 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396670 1.385609 32 H 5.641966 5.633948 6.461280 7.226131 7.233146 33 H 3.159577 3.675732 4.089457 4.089970 3.621209 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764713 4.042671 5.000777 5.057816 4.104749 36 H 7.302341 8.314802 9.602633 10.032605 9.217937 37 H 8.342187 9.147977 10.518392 11.167573 10.526390 38 H 10.059776 10.636408 12.022202 12.855336 12.392436 39 H 8.152406 8.185655 9.468488 10.604073 10.586464 40 H 5.899027 6.126369 7.465013 8.475706 8.319277 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412984 3.871218 3.381105 2.164771 1.084457 44 H 2.740687 3.990158 4.929836 4.987094 4.052832 45 H 3.462660 4.491469 5.717443 6.140855 5.435488 46 H 3.324067 3.654134 4.734217 5.439199 5.222371 47 H 4.008189 4.727351 5.639127 5.959722 5.405590 48 H 2.666691 3.192149 3.927893 4.235058 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490854 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012589 4.964661 0.000000 35 H 2.833296 7.123864 4.786840 3.481434 0.000000 36 H 7.858160 8.734151 8.552670 5.226875 5.206686 37 H 9.148982 8.368026 9.279051 5.639162 6.817560 38 H 11.046152 9.117440 10.907642 7.028896 8.943163 39 H 9.447324 7.395229 9.501423 5.023904 8.084836 40 H 7.130735 6.469571 7.582231 2.759438 5.630025 41 H 3.369485 5.291254 4.230548 3.170954 4.522794 42 H 3.390732 8.010123 4.857154 6.933382 6.064861 43 H 2.136296 8.022624 4.128640 6.557717 4.576866 44 H 2.807663 5.154801 2.684980 3.642343 2.563057 45 H 4.106989 4.595869 3.790689 2.555953 3.020460 46 H 4.248093 7.417251 6.255343 2.653778 3.062839 47 H 4.428318 8.595656 6.840214 3.884644 2.513980 48 H 3.065000 7.890089 5.743617 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313135 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301829 4.959450 4.305411 0.000000 40 H 4.762713 4.300445 4.958712 2.473158 0.000000 41 H 8.212020 8.809950 10.094676 7.337677 5.436633 42 H 11.095402 12.250702 13.926900 11.579326 9.493994 43 H 9.730045 11.174313 13.144511 11.550551 9.240084 44 H 6.035824 7.110406 9.065764 8.310198 6.115965 45 H 4.829716 5.526738 7.346549 6.682390 4.607597 46 H 5.809675 6.878671 8.454964 6.376981 4.040939 47 H 5.372868 6.965420 8.864076 7.541875 5.154642 48 H 6.703383 8.112801 9.925001 8.087726 5.702613 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475166 5.987252 4.531884 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494973 6.393852 6.057147 4.767436 4.407279 47 H 4.896812 6.873348 5.984933 4.911370 4.822663 48 H 3.556669 5.131635 4.543204 4.416434 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499523574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000011 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2210 1156. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 0.000000042 -0.000000071 2 9 0.000000151 0.000000692 0.000000450 3 9 0.000000078 0.000000823 0.000000180 4 8 0.000000137 0.000000023 -0.000000101 5 7 0.000000134 -0.000000006 0.000000485 6 7 0.000000503 -0.000000340 0.000000563 7 7 0.000000243 -0.000000180 0.000000879 8 7 -0.000000311 0.000000082 -0.000000458 9 7 -0.000000501 -0.000001441 -0.000000807 10 6 0.000000187 -0.000000166 0.000000480 11 6 0.000000660 0.000000305 0.000000600 12 6 0.000000088 -0.000000074 0.000000408 13 6 -0.000000021 0.000000258 0.000000161 14 6 -0.000000030 0.000000297 0.000000028 15 6 -0.000000079 0.000000519 -0.000000216 16 6 0.000000311 0.000000006 -0.000000098 17 6 -0.000000218 -0.000000209 -0.000000108 18 6 -0.000000262 -0.000000349 -0.000000271 19 6 -0.000000218 -0.000001353 -0.000000530 20 6 -0.000000200 -0.000000623 0.000000015 21 6 -0.000000261 -0.000000701 -0.000000602 22 6 -0.000000503 -0.000000885 -0.000000575 23 6 -0.000000291 -0.000001078 -0.000000421 24 6 -0.000000258 -0.000000815 -0.000000725 25 6 -0.000000383 -0.000000514 -0.000000553 26 6 -0.000000068 0.000000633 0.000000274 27 6 0.000000226 0.000000514 0.000000053 28 6 0.000000129 0.000000798 0.000000119 29 6 0.000000108 0.000001010 0.000000443 30 6 0.000000335 0.000000858 0.000000452 31 6 0.000000282 0.000000775 0.000000054 32 1 0.000000231 -0.000000436 0.000000610 33 1 0.000000326 0.000000302 0.000000659 34 1 -0.000000103 -0.000000024 0.000000043 35 1 0.000000024 0.000000484 0.000000034 36 1 -0.000000066 -0.000000362 -0.000000340 37 1 -0.000000083 -0.000000802 -0.000000353 38 1 -0.000000266 -0.000001206 -0.000000412 39 1 -0.000000257 -0.000000878 -0.000000634 40 1 -0.000000236 -0.000000419 -0.000000460 41 1 0.000000085 0.000000382 0.000000071 42 1 0.000000256 0.000001117 0.000000446 43 1 0.000000326 0.000001045 0.000000545 44 1 0.000000177 0.000000291 0.000000342 45 1 0.000000104 -0.000000083 0.000000332 46 1 -0.000000184 0.000000410 -0.000000381 47 1 -0.000000165 0.000000572 -0.000000375 48 1 -0.000000071 0.000000701 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000064 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 3.91D-11 DEPred=-1.10D-11 R=-3.54D+00 Trust test=-3.54D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.50344635D-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= 2.25815733D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.731660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977467 6.695198 2 9 0 -2.003130 10.812767 2.790482 3 9 0 2.382340 9.359620 -0.049469 4 8 0 1.084527 8.430856 4.470819 5 7 0 1.112610 11.208237 5.094553 6 7 0 2.114119 10.936103 5.958486 7 7 0 2.699031 12.629226 4.575613 8 7 0 -0.487527 7.380560 6.491537 9 7 0 3.764022 4.202892 11.977351 10 6 0 3.038405 11.812935 5.606702 11 6 0 1.479354 12.215167 4.279703 12 6 0 -0.110891 10.438689 5.110345 13 6 0 -0.054232 9.196520 4.177880 14 6 0 -1.351266 8.341294 4.376552 15 6 0 -1.364427 7.115302 3.453923 16 6 0 -1.472843 7.893721 5.807507 17 6 0 -2.182966 7.278230 8.052158 18 6 0 -0.862868 7.032152 7.771471 19 6 0 2.980635 4.685571 11.266066 20 6 0 0.124826 6.437177 8.682566 21 6 0 -0.109508 6.367911 10.064137 22 6 0 0.820639 5.792465 10.914128 23 6 0 2.016764 5.277906 10.392549 24 6 0 2.266453 5.349245 9.015126 25 6 0 1.326679 5.924070 8.173671 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183172 9.291832 1.968386 28 6 0 1.294979 9.718862 0.653794 29 6 0 0.327566 10.500705 0.041344 30 6 0 -0.791198 10.863457 0.784795 31 6 0 -0.900688 10.436253 2.098347 32 1 0 3.989769 11.868482 6.118724 33 1 0 0.834738 12.611519 3.507627 34 1 0 0.911038 7.992847 5.326941 35 1 0 -2.211545 8.973725 4.140460 36 1 0 -2.733151 7.070303 8.958605 37 1 0 -1.019374 6.782828 10.485360 38 1 0 0.631900 5.746188 11.981248 39 1 0 3.191837 4.951988 8.611896 40 1 0 1.515537 5.972944 7.107175 41 1 0 1.958839 8.682249 2.414588 42 1 0 0.449151 10.815766 -0.988879 43 1 0 -1.580378 11.473005 0.358541 44 1 0 -0.939876 11.090006 4.828552 45 1 0 -0.258187 10.114527 6.141988 46 1 0 -0.481608 6.497545 3.633676 47 1 0 -2.257021 6.511267 3.636147 48 1 0 -1.367280 7.422571 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642177 4.246253 4.793738 0.000000 5 N 5.442843 3.895250 5.611645 2.846696 0.000000 6 N 5.923753 5.196460 6.217134 3.090222 1.350354 7 N 7.629518 5.347572 5.672918 4.499324 2.192085 8 N 2.556217 5.270190 7.411988 2.767269 4.377569 9 N 9.350106 12.702324 13.158468 9.022383 10.172401 10 C 7.206464 5.860760 6.200117 4.067718 2.082461 11 C 6.598673 4.038836 5.264149 3.809649 1.346250 12 C 4.088239 3.016997 5.831318 2.422687 1.445479 13 C 4.036571 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879326 2.439262 3.847801 15 C 3.716198 3.810426 5.599016 2.960091 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263671 17 C 1.715054 6.341178 9.529458 4.983077 5.920575 18 C 2.543572 6.356375 8.781548 4.079587 5.339297 19 C 8.190032 11.585162 12.257488 7.987351 9.171819 20 C 3.983391 7.641377 9.480795 4.757583 6.050832 21 C 4.700281 8.732045 10.837189 6.080022 7.044083 22 C 6.074745 9.958450 11.634602 6.967566 7.955079 23 C 6.765588 10.226713 11.217387 6.773260 8.003442 24 C 6.297203 9.318026 9.912791 5.616405 7.143531 25 C 4.981807 7.997857 8.974267 4.478139 6.119577 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648241 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162540 30 C 6.927192 2.343956 3.609552 4.798194 4.724127 31 C 5.606861 1.355061 4.068234 3.686641 3.691419 32 H 7.989818 6.935889 6.850169 4.793046 3.124562 33 H 6.787556 3.435593 5.061902 4.297450 2.136527 34 H 4.110212 4.783090 5.739215 0.977188 3.230073 35 H 2.843674 2.290842 6.229624 3.356775 4.117444 36 H 2.449404 7.251531 10.609176 6.046982 6.844214 37 H 4.424573 8.741815 11.366360 6.581573 7.293175 38 H 6.771749 10.820527 12.683024 7.988671 8.802934 39 H 7.122529 9.758344 9.752013 5.804464 7.472319 40 H 4.925497 7.378262 7.964827 3.630079 5.623281 41 H 6.562144 4.514155 2.590321 2.248489 3.778747 42 H 8.874429 4.505248 2.596165 5.991644 6.132076 43 H 7.368066 2.555185 4.509546 5.767774 5.454548 44 H 4.155990 2.315405 6.150321 3.361140 2.073026 45 H 3.492617 3.842520 6.773213 2.725883 2.042647 46 H 4.210572 4.652650 5.473503 2.625125 5.183272 47 H 3.465310 4.391186 6.574233 3.943024 5.961785 48 H 4.611169 3.470748 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180689 11.266012 7.633309 0.000000 10 C 1.321700 1.358179 5.732459 9.951103 0.000000 11 C 2.203915 1.321597 5.668708 11.343281 2.086470 12 C 2.432577 3.602784 3.376640 10.052655 3.471741 13 C 3.301280 4.418384 2.972955 10.017341 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940695 3.172761 10.364938 6.788752 16 C 4.705866 6.430171 1.304637 8.894602 5.979291 17 C 6.019007 8.034514 2.306626 7.760895 7.335293 18 C 5.233565 7.363957 1.378587 6.863107 6.539270 19 C 8.245630 10.389567 6.487469 1.163013 9.101157 20 C 5.623010 7.863527 2.462835 5.393642 6.844608 21 C 6.532172 8.787255 3.732537 4.832383 7.708851 22 C 7.258684 9.510333 4.877772 3.510084 8.326663 23 C 7.189269 9.399156 5.090238 2.592328 8.164232 24 C 6.370184 8.537829 4.251959 3.511639 7.347963 25 C 5.536027 7.732302 2.870938 4.834363 6.648164 26 C 4.037251 4.386133 4.430074 11.353619 4.670800 27 C 4.414882 4.498184 5.186819 11.521175 4.799500 28 C 5.503855 5.081559 6.536377 12.835305 5.652962 29 C 6.196282 5.542025 7.211426 13.926232 6.328018 30 C 5.934073 5.447012 6.692510 13.798060 6.230422 31 C 4.923370 4.889166 5.367316 12.578117 5.451629 32 H 2.100731 2.150797 6.350324 9.650686 1.081825 33 H 3.232730 2.148603 6.165633 12.289098 3.146427 34 H 3.241760 5.025676 1.920198 8.168918 4.381442 35 H 5.086012 6.137248 3.322344 10.949205 6.145971 36 H 6.887753 8.923051 3.350449 7.716743 8.187714 37 H 6.896453 9.106702 4.073177 5.635866 8.097460 38 H 8.087389 10.319529 5.836199 3.491699 9.123132 39 H 6.634132 8.687602 4.891995 3.494971 7.491818 40 H 5.129399 7.219110 2.524414 5.648662 6.219007 41 H 4.202758 4.560322 4.929565 10.713064 4.599593 42 H 7.145102 6.270101 8.284602 14.927880 7.155437 43 H 6.730301 6.118324 7.453594 14.711013 6.999422 44 H 3.259957 3.959144 4.090248 10.984732 4.117629 45 H 2.517240 4.185974 2.765747 9.229142 3.746818 46 H 5.642990 6.971458 2.991174 9.638865 6.673582 47 H 6.639223 7.929342 3.469874 10.543113 7.748052 48 H 6.090165 6.953730 4.180072 11.327869 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544809 1.566264 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969480 2.522980 1.504239 2.481340 17 C 7.212306 4.789182 4.818857 3.915599 4.673363 18 C 6.673986 4.387660 4.272269 3.671221 4.347379 19 C 10.380651 8.974898 8.933166 8.921608 9.263517 20 C 7.389527 5.369211 5.285663 4.934194 5.478726 21 C 8.377026 6.411809 6.530858 6.146937 6.769664 22 C 9.257462 7.492599 7.598028 7.345311 7.885371 23 C 9.261818 7.685198 7.633261 7.544547 7.934293 24 C 8.377628 6.841164 6.601974 6.599744 6.872353 25 C 7.400284 5.642018 5.346232 5.237602 5.562114 26 C 3.316567 2.517995 1.524988 2.537874 2.998597 27 C 3.738422 3.586334 2.534190 3.623005 3.665292 28 C 4.405990 4.728158 3.809514 4.770665 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096027 30 C 4.381428 4.399277 3.851600 4.424444 4.636971 31 C 3.686115 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591897 4.875292 5.920103 34 H 4.387217 2.659585 1.923776 2.478442 3.075065 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130617 5.747292 5.878157 4.951790 5.672473 37 H 8.617664 6.563646 6.822149 6.313201 7.047745 38 H 10.093546 8.353479 8.559680 8.276408 8.864258 39 H 8.628689 7.298819 6.943596 7.075686 7.214164 40 H 6.852828 5.155141 4.629945 4.613453 4.790139 41 H 4.023688 3.825698 2.725091 3.862945 3.818329 42 H 5.547756 6.136479 5.437900 6.176760 6.059785 43 H 5.028745 5.080241 4.700942 5.099463 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078974 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486709 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766872 27 C 4.873190 7.238631 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579245 8.992234 8.555867 12.917002 9.551130 30 C 5.874658 8.222253 7.968543 12.737741 9.099772 31 C 4.533178 6.860410 6.616168 11.497047 7.771501 32 H 6.762818 7.931660 7.047676 8.894250 7.142138 33 H 5.733411 7.629108 7.224374 11.296854 8.087427 34 H 2.433856 4.184536 3.169448 7.105949 3.781330 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829289 2.742232 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675856 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275431 9.765560 6.905903 42 H 7.643512 10.058955 9.632283 13.934539 10.621397 43 H 6.520281 8.783564 8.671075 13.632542 9.877078 44 H 3.385062 5.144565 5.013271 9.890844 6.134806 45 H 2.553282 3.924042 3.538629 8.137549 4.485994 46 H 2.767200 4.798653 4.189572 8.574599 5.085538 47 H 2.690895 4.482731 4.394985 9.433020 5.580773 48 H 3.436289 5.707285 5.403940 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039559 9.081596 9.037362 7.929041 6.717926 27 C 8.704110 9.612664 9.368725 8.147027 7.061727 28 C 10.087419 10.996183 10.727834 9.484155 8.423183 29 C 10.850226 11.858671 11.716589 10.527374 9.385018 30 C 10.333481 11.441869 11.462633 10.367937 9.136654 31 C 8.979487 10.111663 10.193814 9.151518 7.888633 32 H 7.913699 8.364046 8.099013 7.338898 6.830146 33 H 9.102861 10.067570 10.128239 9.226212 8.169208 34 H 5.111062 6.005540 5.852684 4.735873 3.543511 35 H 6.804320 8.074474 8.403944 7.546634 6.171403 36 H 2.932415 4.252806 5.275469 5.287842 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084671 2.158958 3.409869 3.874532 39 H 3.874626 3.410170 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674143 7.400719 6.416714 42 H 11.927476 12.924904 12.753910 11.544071 10.423583 43 H 11.064540 12.225131 12.328828 11.279850 10.015884 44 H 7.099229 8.258183 8.572065 7.795146 6.558506 45 H 5.426094 6.528201 6.829024 6.110372 4.919296 46 H 6.442522 7.429533 7.308334 6.150645 4.920400 47 H 6.778748 7.934587 8.089214 7.123590 5.811784 48 H 7.832750 8.935561 8.935735 7.822557 6.540409 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641971 5.633952 6.461286 7.226140 7.233154 33 H 3.159579 3.675730 4.089456 4.089973 3.621216 34 H 3.196343 3.611276 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342170 9.147960 10.518376 11.167557 10.526375 38 H 10.059766 10.636396 12.022190 12.855324 12.392426 39 H 8.152423 8.185672 9.468503 10.604088 10.586480 40 H 5.899048 6.126389 7.465031 8.475722 8.319293 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929830 4.987088 4.052826 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654138 4.734221 5.439200 5.222371 47 H 4.008190 4.727356 5.639131 5.959724 5.405589 48 H 2.666692 3.192153 3.927898 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012589 4.964661 0.000000 35 H 2.833296 7.123864 4.786844 3.481434 0.000000 36 H 7.858160 8.734133 8.552664 5.226870 5.206688 37 H 9.148967 8.367969 9.279016 5.639142 6.817555 38 H 11.046143 9.117399 10.907620 7.028883 8.943161 39 H 9.447341 7.395302 9.501469 5.023923 8.084841 40 H 7.130753 6.469639 7.582277 2.759468 5.630029 41 H 3.369485 5.291255 4.230543 3.170956 4.522797 42 H 3.390732 8.010132 4.857157 6.933383 6.064862 43 H 2.136295 8.022633 4.128649 6.557717 4.576865 44 H 2.807659 5.154801 2.684977 3.642344 2.563057 45 H 4.106987 4.595871 3.790688 2.555957 3.020455 46 H 4.248092 7.417253 6.255345 2.653778 3.062839 47 H 4.428316 8.595657 6.840216 3.884644 2.513980 48 H 3.064998 7.890092 5.743620 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313148 0.000000 38 H 4.713090 2.457440 0.000000 39 H 6.301821 4.959450 4.305412 0.000000 40 H 4.762703 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809932 10.094662 7.337694 5.436655 42 H 11.095403 12.250687 13.926889 11.579340 9.494009 43 H 9.730044 11.174299 13.144502 11.550566 9.240099 44 H 6.035825 7.110386 9.065757 8.310236 6.116005 45 H 4.829707 5.526708 7.346537 6.682435 4.607646 46 H 5.809678 6.878674 8.454963 6.376960 4.040915 47 H 5.372874 6.965432 8.864081 7.541849 5.154612 48 H 6.703387 8.112802 9.925000 8.087712 5.702597 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987246 4.531879 0.000000 45 H 4.567289 7.200092 6.086206 1.772392 0.000000 46 H 3.494980 6.393854 6.057146 4.767436 4.407279 47 H 4.896819 6.873350 5.984930 4.911369 4.822661 48 H 3.556675 5.131637 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496440308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000010 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1331 708. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 0.000000090 -0.000000126 2 9 0.000000217 0.000000699 0.000000392 3 9 0.000000108 0.000000792 0.000000183 4 8 -0.000000065 0.000000157 0.000000078 5 7 0.000000239 -0.000000066 0.000000455 6 7 0.000000105 -0.000000214 0.000000465 7 7 0.000000394 -0.000000104 0.000000755 8 7 0.000000040 -0.000000252 -0.000000088 9 7 -0.000000360 -0.000001494 -0.000000686 10 6 0.000000342 -0.000000213 0.000000566 11 6 0.000000284 0.000000146 0.000000676 12 6 0.000000195 0.000000196 0.000000307 13 6 0.000000065 0.000000162 0.000000100 14 6 0.000000002 0.000000419 -0.000000081 15 6 -0.000000132 0.000000529 -0.000000280 16 6 -0.000000239 0.000000134 -0.000000131 17 6 -0.000000107 -0.000000266 -0.000000339 18 6 -0.000000107 -0.000000232 -0.000000304 19 6 -0.000000603 -0.000001157 -0.000000857 20 6 -0.000000199 -0.000000536 -0.000000533 21 6 -0.000000214 -0.000000825 -0.000000283 22 6 -0.000000128 -0.000001111 -0.000000439 23 6 -0.000000270 -0.000001041 -0.000000604 24 6 -0.000000308 -0.000000824 -0.000000381 25 6 -0.000000193 -0.000000595 -0.000000428 26 6 0.000000191 0.000000473 0.000000185 27 6 0.000000060 0.000000552 0.000000158 28 6 0.000000170 0.000000766 0.000000242 29 6 0.000000267 0.000000942 0.000000328 30 6 0.000000202 0.000000973 0.000000373 31 6 0.000000184 0.000000666 0.000000431 32 1 0.000000309 -0.000000469 0.000000631 33 1 0.000000381 0.000000288 0.000000772 34 1 0.000000001 -0.000000028 -0.000000214 35 1 0.000000071 0.000000443 0.000000080 36 1 -0.000000194 -0.000000334 -0.000000264 37 1 -0.000000242 -0.000000762 -0.000000299 38 1 -0.000000303 -0.000001179 -0.000000542 39 1 -0.000000401 -0.000000774 -0.000000608 40 1 -0.000000236 -0.000000383 -0.000000444 41 1 0.000000009 0.000000402 0.000000030 42 1 0.000000247 0.000001152 0.000000391 43 1 0.000000284 0.000001099 0.000000498 44 1 0.000000243 0.000000210 0.000000506 45 1 0.000000169 -0.000000051 0.000000260 46 1 -0.000000148 0.000000381 -0.000000358 47 1 -0.000000167 0.000000545 -0.000000381 48 1 -0.000000080 0.000000694 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000038 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -4.91D-11 DEPred=-9.73D-12 R= 5.05D+00 Trust test= 5.05D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.74110045D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 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0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56632 0.00000 0.00000 -0.00000 -0.00000 -1.56633 D15 2.57044 -0.00000 0.00000 -0.00000 -0.00000 2.57043 D16 0.53114 -0.00000 0.00000 -0.00000 -0.00000 0.53113 D17 1.54006 0.00000 0.00000 -0.00000 -0.00000 1.54005 D18 -0.60637 -0.00000 0.00000 -0.00000 -0.00000 -0.60637 D19 -2.64567 -0.00000 0.00000 -0.00000 -0.00000 -2.64567 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 -0.00000 0.00000 0.00000 0.00000 0.91814 D31 3.03379 -0.00000 0.00000 0.00000 0.00000 3.03379 D32 -1.13545 0.00000 0.00000 0.00000 0.00000 -1.13545 D33 3.04830 -0.00000 0.00000 0.00000 0.00000 3.04831 D34 -1.11923 0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 0.00000 0.00000 0.00000 0.00000 0.99471 D36 -1.14767 -0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08192 0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 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0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.691516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977462 6.695196 2 9 0 -2.003126 10.812775 2.790487 3 9 0 2.382334 9.359613 -0.049471 4 8 0 1.084526 8.430852 4.470817 5 7 0 1.112615 11.208233 5.094552 6 7 0 2.114126 10.936097 5.958482 7 7 0 2.699038 12.629217 4.575607 8 7 0 -0.487529 7.380560 6.491537 9 7 0 3.764026 4.202908 11.977355 10 6 0 3.038413 11.812927 5.606695 11 6 0 1.479359 12.215162 4.279701 12 6 0 -0.110887 10.438687 5.110348 13 6 0 -0.054232 9.196519 4.177880 14 6 0 -1.351268 8.341295 4.376553 15 6 0 -1.364433 7.115304 3.453922 16 6 0 -1.472845 7.893720 5.807507 17 6 0 -2.182969 7.278224 8.052156 18 6 0 -0.862870 7.032149 7.771471 19 6 0 2.980638 4.685583 11.266069 20 6 0 0.124824 6.437176 8.682566 21 6 0 -0.109519 6.367893 10.064135 22 6 0 0.820629 5.792451 10.914127 23 6 0 2.016765 5.277914 10.392551 24 6 0 2.266463 5.349269 9.015132 25 6 0 1.326687 5.924090 8.173676 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183168 9.291828 1.968384 28 6 0 1.294976 9.718860 0.653793 29 6 0 0.327565 10.500706 0.041345 30 6 0 -0.791197 10.863462 0.784798 31 6 0 -0.900687 10.436258 2.098350 32 1 0 3.989779 11.868470 6.118714 33 1 0 0.834742 12.611516 3.507627 34 1 0 0.911036 7.992841 5.326938 35 1 0 -2.211546 8.973728 4.140463 36 1 0 -2.733155 7.070297 8.958602 37 1 0 -1.019394 6.782793 10.485356 38 1 0 0.631883 5.746161 11.981245 39 1 0 3.191855 4.952028 8.611904 40 1 0 1.515553 5.972977 7.107181 41 1 0 1.958833 8.682241 2.414585 42 1 0 0.449150 10.815769 -0.988878 43 1 0 -1.580375 11.473014 0.358546 44 1 0 -0.939873 11.090006 4.828559 45 1 0 -0.258179 10.114523 6.141990 46 1 0 -0.481615 6.497545 3.633673 47 1 0 -2.257028 6.511272 3.636146 48 1 0 -1.367287 7.422576 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642179 4.246252 4.793736 0.000000 5 N 5.442849 3.895247 5.611644 2.846696 0.000000 6 N 5.923761 5.196457 6.217132 3.090223 1.350354 7 N 7.629525 5.347566 5.672914 4.499323 2.192085 8 N 2.556217 5.270190 7.411988 2.767269 4.377569 9 N 9.350107 12.702320 13.158466 9.022381 10.172391 10 C 7.206472 5.860755 6.200113 4.067718 2.082461 11 C 6.598679 4.038831 5.264148 3.809648 1.346250 12 C 4.088244 3.016996 5.831319 2.422687 1.445478 13 C 4.036573 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716194 3.810428 5.599014 2.960091 5.057618 16 C 1.738015 4.231369 7.163480 2.935200 4.263673 17 C 1.715054 6.341180 9.529457 4.983078 5.920581 18 C 2.543572 6.356376 8.781547 4.079588 5.339299 19 C 8.190033 11.585158 12.257487 7.987349 9.171810 20 C 3.983391 7.641376 9.480795 4.757584 6.050831 21 C 4.700281 8.732049 10.837193 6.080029 7.044094 22 C 6.074745 9.958452 11.634606 6.967571 7.955087 23 C 6.765589 10.226710 11.217386 6.773259 8.003435 24 C 6.297204 9.318020 9.912785 5.616398 7.143513 25 C 4.981809 7.997851 8.974261 4.478132 6.119559 26 C 5.266009 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648241 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840895 3.617636 2.352110 4.947475 5.162537 30 C 6.927193 2.343956 3.609552 4.798194 4.724124 31 C 5.606862 1.355061 4.068234 3.686640 3.691416 32 H 7.989827 6.935885 6.850164 4.793045 3.124563 33 H 6.787559 3.435586 5.061903 4.297450 2.136527 34 H 4.110214 4.783090 5.739213 0.977188 3.230074 35 H 2.843674 2.290844 6.229622 3.356775 4.117444 36 H 2.449403 7.251532 10.609174 6.046984 6.844220 37 H 4.424573 8.741825 11.366369 6.581585 7.293199 38 H 6.771749 10.820531 12.683031 7.988679 8.802948 39 H 7.122531 9.758334 9.752002 5.804451 7.472289 40 H 4.925500 7.378252 7.964816 3.630062 5.623250 41 H 6.562143 4.514155 2.590321 2.248488 3.778748 42 H 8.874429 4.505248 2.596166 5.991644 6.132074 43 H 7.368068 2.555185 4.509547 5.767774 5.454544 44 H 4.155992 2.315406 6.150325 3.361141 2.073026 45 H 3.492626 3.842521 6.773212 2.725881 2.042647 46 H 4.210569 4.652651 5.473499 2.625125 5.183273 47 H 3.465304 4.391188 6.574230 3.943024 5.961785 48 H 4.611165 3.470750 4.882388 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432216 0.000000 9 N 9.180678 11.266001 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951091 0.000000 11 C 2.203915 1.321597 5.668707 11.343271 2.086470 12 C 2.432576 3.602784 3.376638 10.052645 3.471741 13 C 3.301280 4.418382 2.972955 10.017338 4.295528 14 C 4.609170 5.901769 2.478350 10.053093 5.730164 15 C 5.742094 6.940693 3.172764 10.364944 6.788752 16 C 4.705870 6.430173 1.304637 8.894602 5.979294 17 C 6.019014 8.034521 2.306626 7.760896 7.335302 18 C 5.233569 7.363960 1.378587 6.863107 6.539274 19 C 8.245620 10.389558 6.487468 1.163013 9.101148 20 C 5.623010 7.863528 2.462835 5.393642 6.844609 21 C 6.532188 8.787271 3.732539 4.832382 7.708868 22 C 7.258695 9.510344 4.877773 3.510083 8.326676 23 C 7.189262 9.399150 5.090238 2.592327 8.164226 24 C 6.370162 8.537807 4.251958 3.511639 7.347940 25 C 5.536006 7.732282 2.870936 4.834363 6.648143 26 C 4.037249 4.386130 4.430074 11.353616 4.670798 27 C 4.414881 4.498182 5.186818 11.521173 4.799498 28 C 5.503853 5.081554 6.536377 12.835303 5.652958 29 C 6.196279 5.542019 7.211426 13.926229 6.328012 30 C 5.934069 5.447005 6.692510 13.798057 6.230416 31 C 4.923368 4.889161 5.367316 12.578113 5.451624 32 H 2.100731 2.150797 6.350325 9.650673 1.081825 33 H 3.232730 2.148603 6.165632 12.289088 3.146427 34 H 3.241762 5.025677 1.920199 8.168916 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887762 8.923058 3.350449 7.716745 8.187724 37 H 6.896482 9.106731 4.073180 5.635865 8.097492 38 H 8.087408 10.319549 5.836201 3.491699 9.123154 39 H 6.634096 8.687566 4.891993 3.494971 7.491779 40 H 5.129363 7.219075 2.524410 5.648661 6.218969 41 H 4.202759 4.560322 4.929563 10.713063 4.599592 42 H 7.145098 6.270094 8.284602 14.927878 7.155431 43 H 6.730297 6.118315 7.453595 14.711009 6.999415 44 H 3.259957 3.959145 4.090244 10.984719 4.117629 45 H 2.517238 4.185974 2.765744 9.229128 3.746817 46 H 5.642991 6.971456 2.991176 9.638873 6.673582 47 H 6.639225 7.929340 3.469877 10.543121 7.748052 48 H 6.090165 6.953727 4.180074 11.327875 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212311 4.789185 4.818858 3.915598 4.673361 18 C 6.673988 4.387659 4.272269 3.671221 4.347380 19 C 10.380643 8.974889 8.933163 8.921608 9.263522 20 C 7.389527 5.369208 5.285662 4.934194 5.478729 21 C 8.377038 6.411815 6.530864 6.146939 6.769665 22 C 9.257470 7.492602 7.598031 7.345313 7.885373 23 C 9.261812 7.685191 7.633258 7.544548 7.934298 24 C 8.377608 6.841148 6.601966 6.599744 6.872361 25 C 7.400266 5.642002 5.346224 5.237602 5.562122 26 C 3.316565 2.517995 1.524987 2.537873 2.998596 27 C 3.738421 3.586335 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809514 4.770664 4.657432 29 C 4.714833 5.088307 4.354032 5.125969 5.096026 30 C 4.381423 4.399277 3.851600 4.424444 4.636972 31 C 3.686110 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458311 5.221129 6.633466 7.639456 33 H 1.081077 2.860789 3.591896 4.875290 5.920101 34 H 4.387218 2.659586 1.923776 2.478442 3.075065 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130623 5.747295 5.878158 4.951790 5.672471 37 H 8.617688 6.563662 6.822160 6.313205 7.047744 38 H 10.093561 8.353487 8.559686 8.276410 8.864259 39 H 8.628658 7.298796 6.943583 7.075684 7.214174 40 H 6.852797 5.155116 4.629930 4.613451 4.790150 41 H 4.023690 3.825699 2.725091 3.862943 3.818325 42 H 5.547752 6.136479 5.437900 6.176760 6.059784 43 H 5.028739 5.080241 4.700942 5.099464 5.349544 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176700 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297914 6.766872 27 C 4.873189 7.238630 6.555016 10.530686 7.372202 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579245 8.992234 8.555867 12.917000 9.551130 30 C 5.874659 8.222254 7.968544 12.737738 9.099772 31 C 4.533178 6.860410 6.616168 11.497044 7.771501 32 H 6.762821 7.931670 7.047681 8.894240 7.142140 33 H 5.733411 7.629111 7.224374 11.296845 8.087425 34 H 2.433857 4.184539 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829291 2.742230 2.729808 4.583454 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675855 3.408422 40 H 3.782715 4.034318 2.687010 4.593496 2.152080 41 H 4.889795 7.134984 6.275431 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934538 10.621397 43 H 6.520282 8.783565 8.671075 13.632539 9.877078 44 H 3.385061 5.144565 5.013268 9.890833 6.134800 45 H 2.553284 3.924047 3.538628 8.137537 4.485989 46 H 2.767200 4.798652 4.189573 8.574607 5.085542 47 H 2.690895 4.482728 4.394986 9.433028 5.580777 48 H 3.436289 5.707283 5.403941 10.242494 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039564 9.081600 9.037360 7.929035 6.717919 27 C 8.704115 9.612668 9.368724 8.147021 7.061721 28 C 10.087424 10.996188 10.727833 9.484150 8.423178 29 C 10.850231 11.858675 11.716588 10.527368 9.385013 30 C 10.333486 11.441872 11.462632 10.367931 9.136648 31 C 8.979492 10.111666 10.193812 9.151511 7.888627 32 H 7.913719 8.364061 8.099007 7.338872 6.830124 33 H 9.102871 10.067576 10.128232 9.226195 8.169192 34 H 5.111069 6.005545 5.852684 4.735866 3.543503 35 H 6.804322 8.074474 8.403944 7.546633 6.171401 36 H 2.932413 4.252806 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255295 9.049232 8.674142 7.400713 6.416707 42 H 11.927481 12.924908 12.753909 11.544066 10.423578 43 H 11.064544 12.225134 12.328826 11.279845 10.015879 44 H 7.099232 8.258183 8.572055 7.795129 6.558489 45 H 5.426100 6.528202 6.829014 6.110352 4.919276 46 H 6.442524 7.429536 7.308341 6.150656 4.920410 47 H 6.778746 7.934588 8.089221 7.123602 5.811796 48 H 7.832751 8.935564 8.935740 7.822565 6.540415 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641967 5.633949 6.461281 7.226133 7.233148 33 H 3.159577 3.675730 4.089455 4.089970 3.621210 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217937 37 H 8.342180 9.147970 10.518385 11.167566 10.526384 38 H 10.059772 10.636403 12.022196 12.855331 12.392432 39 H 8.152412 8.185660 9.468493 10.604078 10.586470 40 H 5.899035 6.126376 7.465019 8.475712 8.319283 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412984 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462660 4.491469 5.717443 6.140855 5.435488 46 H 3.324068 3.654136 4.734219 5.439199 5.222371 47 H 4.008189 4.727353 5.639129 5.959723 5.405590 48 H 2.666691 3.192151 3.927895 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490856 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012590 4.964662 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858160 8.734144 8.552667 5.226873 5.206687 37 H 9.148976 8.368004 9.279037 5.639154 6.817558 38 H 11.046149 9.117424 10.907633 7.028891 8.943162 39 H 9.447330 7.395259 9.501441 5.023911 8.084838 40 H 7.130742 6.469598 7.582249 2.759449 5.630026 41 H 3.369485 5.291254 4.230546 3.170954 4.522796 42 H 3.390732 8.010124 4.857153 6.933382 6.064862 43 H 2.136296 8.022626 4.128642 6.557717 4.576866 44 H 2.807661 5.154801 2.684979 3.642344 2.563057 45 H 4.106988 4.595870 3.790688 2.555955 3.020458 46 H 4.248093 7.417252 6.255343 2.653778 3.062839 47 H 4.428317 8.595657 6.840214 3.884644 2.513980 48 H 3.064999 7.890090 5.743617 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313140 0.000000 38 H 4.713088 2.457439 0.000000 39 H 6.301826 4.959450 4.305411 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809942 10.094669 7.337683 5.436641 42 H 11.095403 12.250696 13.926895 11.579330 9.493999 43 H 9.730045 11.174308 13.144508 11.550557 9.240090 44 H 6.035824 7.110398 9.065761 8.310213 6.115981 45 H 4.829712 5.526726 7.346544 6.682407 4.607616 46 H 5.809677 6.878673 8.454964 6.376973 4.040930 47 H 5.372871 6.965425 8.864079 7.541865 5.154630 48 H 6.703385 8.112802 9.925001 8.087721 5.702607 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494976 6.393853 6.057147 4.767436 4.407279 47 H 4.896815 6.873349 5.984932 4.911369 4.822663 48 H 3.556672 5.131636 4.543203 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498490971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000005 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2458 1407. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 0.000000061 -0.000000117 2 9 0.000000225 0.000000667 0.000000401 3 9 0.000000123 0.000000805 0.000000152 4 8 0.000000049 0.000000088 -0.000000068 5 7 0.000000174 0.000000018 0.000000465 6 7 0.000000343 -0.000000301 0.000000516 7 7 0.000000311 -0.000000087 0.000000789 8 7 -0.000000191 -0.000000005 -0.000000296 9 7 -0.000000432 -0.000001480 -0.000000744 10 6 0.000000247 -0.000000237 0.000000552 11 6 0.000000473 0.000000184 0.000000633 12 6 0.000000138 0.000000011 0.000000358 13 6 0.000000057 0.000000293 0.000000134 14 6 0.000000004 0.000000300 -0.000000011 15 6 -0.000000107 0.000000498 -0.000000255 16 6 0.000000032 0.000000094 -0.000000154 17 6 -0.000000136 -0.000000214 -0.000000199 18 6 -0.000000196 -0.000000383 -0.000000198 19 6 -0.000000385 -0.000001253 -0.000000679 20 6 -0.000000219 -0.000000567 -0.000000251 21 6 -0.000000212 -0.000000762 -0.000000445 22 6 -0.000000327 -0.000000972 -0.000000544 23 6 -0.000000318 -0.000001053 -0.000000475 24 6 -0.000000309 -0.000000806 -0.000000595 25 6 -0.000000277 -0.000000565 -0.000000480 26 6 0.000000034 0.000000560 0.000000221 27 6 0.000000144 0.000000536 0.000000124 28 6 0.000000116 0.000000790 0.000000183 29 6 0.000000163 0.000000989 0.000000379 30 6 0.000000281 0.000000903 0.000000433 31 6 0.000000206 0.000000748 0.000000244 32 1 0.000000270 -0.000000437 0.000000625 33 1 0.000000362 0.000000299 0.000000714 34 1 -0.000000087 -0.000000030 -0.000000004 35 1 0.000000040 0.000000476 0.000000050 36 1 -0.000000124 -0.000000363 -0.000000287 37 1 -0.000000158 -0.000000778 -0.000000335 38 1 -0.000000288 -0.000001187 -0.000000485 39 1 -0.000000317 -0.000000844 -0.000000632 40 1 -0.000000241 -0.000000416 -0.000000457 41 1 0.000000054 0.000000394 0.000000052 42 1 0.000000253 0.000001130 0.000000426 43 1 0.000000311 0.000001063 0.000000525 44 1 0.000000224 0.000000243 0.000000408 45 1 0.000000120 -0.000000078 0.000000298 46 1 -0.000000175 0.000000406 -0.000000374 47 1 -0.000000162 0.000000562 -0.000000377 48 1 -0.000000073 0.000000697 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001480 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000030 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.36D-12 DEPred=-3.69D-12 R= 3.70D-01 Trust test= 3.70D-01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.54240583D-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= 2.25815735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 -0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56633 -0.00000 0.00000 0.00000 0.00000 -1.56633 D15 2.57043 0.00000 0.00000 0.00000 0.00000 2.57044 D16 0.53113 0.00000 0.00000 0.00000 0.00000 0.53114 D17 1.54005 -0.00000 0.00000 0.00000 0.00000 1.54006 D18 -0.60637 0.00000 0.00000 0.00000 0.00000 -0.60637 D19 -2.64567 0.00000 0.00000 0.00000 0.00000 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 0.00000 0.00000 -0.00000 -0.00000 0.91814 D31 3.03379 0.00000 0.00000 -0.00000 -0.00000 3.03379 D32 -1.13545 -0.00000 0.00000 -0.00000 -0.00000 -1.13545 D33 3.04831 0.00000 0.00000 -0.00000 -0.00000 3.04830 D34 -1.11923 -0.00000 0.00000 -0.00000 -0.00000 -1.11923 D35 0.99471 -0.00000 0.00000 -0.00000 -0.00000 0.99471 D36 -1.14767 0.00000 0.00000 -0.00000 -0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 -0.00000 -0.00000 0.96798 D38 3.08193 -0.00000 0.00000 -0.00000 -0.00000 3.08192 D39 -1.05376 -0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 -0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 0.00000 0.00000 0.00000 0.00000 1.01135 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11130 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 -0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 -0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 D66 1.34242 -0.00000 0.00000 -0.00001 -0.00001 1.34241 D67 0.30103 -0.00000 0.00000 -0.00001 -0.00001 0.30103 D68 -2.86858 -0.00000 0.00000 -0.00000 -0.00000 -2.86858 D69 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D70 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D71 3.10316 0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02292 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86904 -0.00000 0.00000 -0.00002 -0.00002 2.86903 D74 -0.27414 -0.00000 0.00000 -0.00002 -0.00002 -0.27416 D75 -0.28887 -0.00000 0.00000 -0.00002 -0.00002 -0.28888 D76 2.85114 -0.00000 0.00000 -0.00002 -0.00002 2.85112 D77 3.12941 -0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11181 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.260843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977468 6.695198 2 9 0 -2.003130 10.812766 2.790482 3 9 0 2.382342 9.359621 -0.049468 4 8 0 1.084528 8.430856 4.470819 5 7 0 1.112609 11.208238 5.094552 6 7 0 2.114118 10.936104 5.958485 7 7 0 2.699029 12.629227 4.575613 8 7 0 -0.487527 7.380560 6.491537 9 7 0 3.764021 4.202891 11.977350 10 6 0 3.038404 11.812937 5.606702 11 6 0 1.479353 12.215168 4.279703 12 6 0 -0.110891 10.438689 5.110345 13 6 0 -0.054232 9.196520 4.177880 14 6 0 -1.351266 8.341294 4.376552 15 6 0 -1.364426 7.115301 3.453923 16 6 0 -1.472843 7.893720 5.807507 17 6 0 -2.182965 7.278231 8.052159 18 6 0 -0.862867 7.032152 7.771471 19 6 0 2.980634 4.685570 11.266066 20 6 0 0.124826 6.437176 8.682566 21 6 0 -0.109506 6.367913 10.064138 22 6 0 0.820640 5.792467 10.914128 23 6 0 2.016763 5.277905 10.392549 24 6 0 2.266451 5.349241 9.015126 25 6 0 1.326677 5.924066 8.173671 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294980 9.718863 0.653794 29 6 0 0.327566 10.500705 0.041344 30 6 0 -0.791198 10.863456 0.784795 31 6 0 -0.900688 10.436253 2.098347 32 1 0 3.989767 11.868484 6.118724 33 1 0 0.834736 12.611519 3.507626 34 1 0 0.911038 7.992847 5.326941 35 1 0 -2.211545 8.973724 4.140460 36 1 0 -2.733150 7.070305 8.958605 37 1 0 -1.019371 6.782833 10.485361 38 1 0 0.631902 5.746192 11.981249 39 1 0 3.191834 4.951981 8.611895 40 1 0 1.515535 5.972938 7.107174 41 1 0 1.958839 8.682250 2.414589 42 1 0 0.449152 10.815767 -0.988879 43 1 0 -1.580378 11.473005 0.358541 44 1 0 -0.939877 11.090006 4.828552 45 1 0 -0.258187 10.114527 6.141988 46 1 0 -0.481607 6.497544 3.633677 47 1 0 -2.257020 6.511267 3.636147 48 1 0 -1.367279 7.422571 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642177 4.246252 4.793738 0.000000 5 N 5.442842 3.895250 5.611644 2.846696 0.000000 6 N 5.923752 5.196459 6.217133 3.090223 1.350354 7 N 7.629517 5.347572 5.672917 4.499324 2.192085 8 N 2.556217 5.270190 7.411989 2.767269 4.377570 9 N 9.350106 12.702324 13.158468 9.022383 10.172403 10 C 7.206463 5.860759 6.200116 4.067719 2.082461 11 C 6.598672 4.038836 5.264148 3.809649 1.346250 12 C 4.088237 3.016997 5.831318 2.422687 1.445479 13 C 4.036571 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879326 2.439262 3.847801 15 C 3.716198 3.810426 5.599017 2.960091 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263671 17 C 1.715054 6.341177 9.529458 4.983076 5.920575 18 C 2.543572 6.356375 8.781548 4.079587 5.339297 19 C 8.190032 11.585162 12.257488 7.987350 9.171820 20 C 3.983391 7.641377 9.480795 4.757583 6.050833 21 C 4.700281 8.732044 10.837188 6.080022 7.044082 22 C 6.074745 9.958449 11.634601 6.967565 7.955079 23 C 6.765588 10.226713 11.217387 6.773260 8.003443 24 C 6.297202 9.318027 9.912792 5.616406 7.143535 25 C 4.981807 7.997858 8.974268 4.478141 6.119580 26 C 5.266007 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648241 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162539 30 C 6.927192 2.343956 3.609552 4.798194 4.724126 31 C 5.606860 1.355061 4.068234 3.686641 3.691419 32 H 7.989817 6.935889 6.850168 4.793047 3.124562 33 H 6.787554 3.435592 5.061901 4.297451 2.136527 34 H 4.110211 4.783090 5.739214 0.977188 3.230073 35 H 2.843674 2.290842 6.229624 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046982 6.844213 37 H 4.424574 8.741814 11.366359 6.581572 7.293172 38 H 6.771749 10.820525 12.683022 7.988670 8.802932 39 H 7.122529 9.758346 9.752014 5.804466 7.472324 40 H 4.925497 7.378264 7.964829 3.630082 5.623287 41 H 6.562144 4.514155 2.590321 2.248489 3.778746 42 H 8.874428 4.505248 2.596165 5.991644 6.132075 43 H 7.368066 2.555185 4.509546 5.767774 5.454547 44 H 4.155988 2.315405 6.150321 3.361141 2.073026 45 H 3.492616 3.842520 6.773212 2.725883 2.042647 46 H 4.210573 4.652650 5.473503 2.625125 5.183273 47 H 3.465311 4.391185 6.574234 3.943024 5.961785 48 H 4.611169 3.470748 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432217 0.000000 9 N 9.180691 11.266014 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951105 0.000000 11 C 2.203915 1.321597 5.668709 11.343283 2.086470 12 C 2.432577 3.602784 3.376640 10.052656 3.471741 13 C 3.301280 4.418384 2.972956 10.017341 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940695 3.172761 10.364937 6.788752 16 C 4.705867 6.430171 1.304637 8.894602 5.979292 17 C 6.019006 8.034514 2.306626 7.760895 7.335293 18 C 5.233565 7.363958 1.378587 6.863107 6.539270 19 C 8.245632 10.389570 6.487468 1.163013 9.101160 20 C 5.623011 7.863529 2.462835 5.393642 6.844610 21 C 6.532171 8.787254 3.732537 4.832382 7.708850 22 C 7.258684 9.510332 4.877772 3.510083 8.326663 23 C 7.189271 9.399158 5.090238 2.592327 8.164235 24 C 6.370189 8.537834 4.251959 3.511639 7.347969 25 C 5.536031 7.732306 2.870938 4.834363 6.648169 26 C 4.037251 4.386133 4.430075 11.353619 4.670800 27 C 4.414882 4.498184 5.186819 11.521175 4.799499 28 C 5.503854 5.081558 6.536378 12.835304 5.652961 29 C 6.196281 5.542024 7.211426 13.926232 6.328017 30 C 5.934072 5.447011 6.692510 13.798060 6.230421 31 C 4.923370 4.889166 5.367316 12.578117 5.451629 32 H 2.100731 2.150797 6.350325 9.650689 1.081825 33 H 3.232730 2.148603 6.165634 12.289100 3.146427 34 H 3.241761 5.025677 1.920199 8.168918 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887752 8.923049 3.350449 7.716743 8.187714 37 H 6.896450 9.106698 4.073177 5.635865 8.097457 38 H 8.087387 10.319527 5.836199 3.491699 9.123130 39 H 6.634138 8.687608 4.891995 3.494971 7.491826 40 H 5.129406 7.219117 2.524414 5.648661 6.219014 41 H 4.202758 4.560322 4.929565 10.713064 4.599592 42 H 7.145101 6.270100 8.284602 14.927880 7.155436 43 H 6.730300 6.118323 7.453594 14.711013 6.999421 44 H 3.259957 3.959144 4.090248 10.984732 4.117629 45 H 2.517240 4.185974 2.765748 9.229142 3.746818 46 H 5.642990 6.971458 2.991173 9.638863 6.673583 47 H 6.639224 7.929342 3.469874 10.543112 7.748052 48 H 6.090166 6.953730 4.180071 11.327867 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969480 2.522980 1.504239 2.481340 17 C 7.212305 4.789181 4.818857 3.915599 4.673363 18 C 6.673987 4.387659 4.272269 3.671221 4.347379 19 C 10.380653 8.974899 8.933166 8.921607 9.263516 20 C 7.389528 5.369211 5.285663 4.934194 5.478726 21 C 8.377025 6.411808 6.530858 6.146936 6.769664 22 C 9.257461 7.492598 7.598027 7.345311 7.885370 23 C 9.261820 7.685199 7.633261 7.544547 7.934292 24 C 8.377631 6.841166 6.601975 6.599744 6.872352 25 C 7.400288 5.642020 5.346233 5.237603 5.562113 26 C 3.316567 2.517995 1.524988 2.537874 2.998597 27 C 3.738422 3.586334 2.534190 3.623005 3.665293 28 C 4.405990 4.728157 3.809514 4.770665 4.657435 29 C 4.714836 5.088307 4.354032 5.125969 5.096027 30 C 4.381428 4.399277 3.851600 4.424444 4.636972 31 C 3.686115 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458312 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591897 4.875291 5.920103 34 H 4.387218 2.659586 1.923776 2.478442 3.075064 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130616 5.747291 5.878157 4.951790 5.672474 37 H 8.617661 6.563643 6.822147 6.313200 7.047746 38 H 10.093544 8.353477 8.559679 8.276408 8.864258 39 H 8.628694 7.298823 6.943597 7.075686 7.214163 40 H 6.852834 5.155145 4.629947 4.613453 4.790137 41 H 4.023688 3.825698 2.725091 3.862945 3.818329 42 H 5.547756 6.136479 5.437900 6.176760 6.059785 43 H 5.028744 5.080241 4.700942 5.099463 5.349543 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078975 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766872 27 C 4.873190 7.238630 6.555016 10.530687 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222253 7.968543 12.737741 9.099772 31 C 4.533177 6.860409 6.616168 11.497047 7.771501 32 H 6.762818 7.931660 7.047677 8.894253 7.142140 33 H 5.733411 7.629107 7.224374 11.296855 8.087428 34 H 2.433856 4.184536 3.169448 7.105949 3.781330 35 H 2.119229 4.263438 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829289 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275431 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934539 10.621398 43 H 6.520281 8.783564 8.671074 13.632542 9.877079 44 H 3.385062 5.144564 5.013271 9.890844 6.134806 45 H 2.553282 3.924041 3.538629 8.137550 4.485994 46 H 2.767200 4.798654 4.189572 8.574598 5.085537 47 H 2.690895 4.482731 4.394985 9.433019 5.580773 48 H 3.436289 5.707285 5.403940 10.242488 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039558 9.081596 9.037362 7.929042 6.717927 27 C 8.704109 9.612663 9.368725 8.147028 7.061728 28 C 10.087418 10.996183 10.727834 9.484156 8.423184 29 C 10.850225 11.858670 11.716589 10.527375 9.385019 30 C 10.333480 11.441868 11.462634 10.367938 9.136655 31 C 8.979486 10.111662 10.193815 9.151519 7.888634 32 H 7.913698 8.364046 8.099016 7.338904 6.830151 33 H 9.102860 10.067569 10.128240 9.226215 8.169211 34 H 5.111062 6.005539 5.852685 4.735874 3.543512 35 H 6.804320 8.074473 8.403944 7.546635 6.171403 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674143 7.400720 6.416715 42 H 11.927476 12.924903 12.753910 11.544072 10.423584 43 H 11.064539 12.225131 12.328828 11.279851 10.015885 44 H 7.099228 8.258182 8.572065 7.795148 6.558508 45 H 5.426093 6.528200 6.829025 6.110374 4.919298 46 H 6.442522 7.429533 7.308333 6.150644 4.920398 47 H 6.778748 7.934587 8.089213 7.123588 5.811782 48 H 7.832750 8.935561 8.935735 7.822556 6.540408 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641970 5.633952 6.461285 7.226139 7.233153 33 H 3.159579 3.675730 4.089455 4.089972 3.621215 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104749 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342169 9.147958 10.518374 11.167556 10.526373 38 H 10.059764 10.636395 12.022188 12.855323 12.392425 39 H 8.152425 8.185673 9.468505 10.604089 10.586481 40 H 5.899050 6.126391 7.465033 8.475724 8.319295 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990153 4.929830 4.987088 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324069 3.654139 4.734222 5.439201 5.222371 47 H 4.008190 4.727356 5.639131 5.959724 5.405589 48 H 2.666692 3.192153 3.927898 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490860 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012591 4.964662 0.000000 35 H 2.833296 7.123864 4.786843 3.481434 0.000000 36 H 7.858159 8.734133 8.552663 5.226870 5.206688 37 H 9.148965 8.367965 9.279013 5.639141 6.817554 38 H 11.046142 9.117397 10.907618 7.028882 8.943161 39 H 9.447343 7.395311 9.501473 5.023925 8.084841 40 H 7.130755 6.469647 7.582282 2.759470 5.630030 41 H 3.369485 5.291255 4.230544 3.170956 4.522797 42 H 3.390732 8.010130 4.857156 6.933383 6.064862 43 H 2.136295 8.022632 4.128648 6.557717 4.576865 44 H 2.807659 5.154800 2.684977 3.642345 2.563057 45 H 4.106988 4.595871 3.790688 2.555957 3.020456 46 H 4.248093 7.417253 6.255345 2.653777 3.062839 47 H 4.428316 8.595657 6.840216 3.884643 2.513980 48 H 3.064998 7.890092 5.743620 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809931 10.094661 7.337696 5.436657 42 H 11.095403 12.250685 13.926888 11.579341 9.494010 43 H 9.730044 11.174297 13.144501 11.550568 9.240101 44 H 6.035823 7.110383 9.065755 8.310239 6.116008 45 H 4.829706 5.526706 7.346535 6.682438 4.607650 46 H 5.809679 6.878674 8.454963 6.376958 4.040912 47 H 5.372875 6.965433 8.864081 7.541847 5.154609 48 H 6.703387 8.112802 9.925000 8.087710 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987246 4.531879 0.000000 45 H 4.567289 7.200092 6.086207 1.772392 0.000000 46 H 3.494981 6.393854 6.057146 4.767436 4.407279 47 H 4.896819 6.873350 5.984930 4.911369 4.822661 48 H 3.556675 5.131637 4.543202 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496517780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000006 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2221 1097. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2818 2697. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 0.000000077 -0.000000113 2 9 0.000000223 0.000000701 0.000000385 3 9 0.000000114 0.000000790 0.000000175 4 8 -0.000000046 0.000000146 0.000000046 5 7 0.000000286 -0.000000018 0.000000488 6 7 0.000000098 -0.000000203 0.000000416 7 7 0.000000417 -0.000000034 0.000000714 8 7 -0.000000031 -0.000000200 -0.000000157 9 7 -0.000000407 -0.000001473 -0.000000727 10 6 0.000000325 -0.000000289 0.000000630 11 6 0.000000232 0.000000071 0.000000681 12 6 0.000000198 0.000000192 0.000000297 13 6 0.000000073 0.000000214 0.000000114 14 6 -0.000000019 0.000000368 -0.000000063 15 6 -0.000000117 0.000000525 -0.000000266 16 6 -0.000000163 0.000000116 -0.000000107 17 6 -0.000000096 -0.000000272 -0.000000293 18 6 -0.000000124 -0.000000249 -0.000000287 19 6 -0.000000360 -0.000001297 -0.000000643 20 6 -0.000000207 -0.000000545 -0.000000447 21 6 -0.000000228 -0.000000798 -0.000000390 22 6 -0.000000342 -0.000001005 -0.000000428 23 6 -0.000000307 -0.000001023 -0.000000603 24 6 -0.000000284 -0.000000805 -0.000000590 25 6 -0.000000285 -0.000000547 -0.000000448 26 6 0.000000156 0.000000489 0.000000185 27 6 0.000000060 0.000000550 0.000000163 28 6 0.000000150 0.000000778 0.000000215 29 6 0.000000236 0.000000947 0.000000355 30 6 0.000000214 0.000000950 0.000000419 31 6 0.000000207 0.000000683 0.000000358 32 1 0.000000318 -0.000000455 0.000000627 33 1 0.000000389 0.000000303 0.000000764 34 1 -0.000000009 -0.000000031 -0.000000173 35 1 0.000000063 0.000000446 0.000000077 36 1 -0.000000181 -0.000000335 -0.000000290 37 1 -0.000000202 -0.000000795 -0.000000313 38 1 -0.000000297 -0.000001203 -0.000000492 39 1 -0.000000339 -0.000000792 -0.000000607 40 1 -0.000000224 -0.000000383 -0.000000430 41 1 0.000000024 0.000000392 0.000000038 42 1 0.000000250 0.000001149 0.000000398 43 1 0.000000298 0.000001092 0.000000503 44 1 0.000000253 0.000000202 0.000000506 45 1 0.000000158 -0.000000062 0.000000263 46 1 -0.000000161 0.000000391 -0.000000362 47 1 -0.000000166 0.000000548 -0.000000381 48 1 -0.000000080 0.000000695 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001473 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000032 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 1.64D-11 DEPred=-4.26D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.35410781D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 -0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00000 0.00000 1.26630 D6 -0.83813 -0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 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0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.365265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977460 6.695196 2 9 0 -2.003125 10.812778 2.790489 3 9 0 2.382332 9.359611 -0.049473 4 8 0 1.084525 8.430851 4.470816 5 7 0 1.112617 11.208232 5.094551 6 7 0 2.114128 10.936095 5.958480 7 7 0 2.699041 12.629215 4.575604 8 7 0 -0.487529 7.380560 6.491537 9 7 0 3.764027 4.202913 11.977358 10 6 0 3.038417 11.812924 5.606692 11 6 0 1.479361 12.215160 4.279700 12 6 0 -0.110885 10.438686 5.110348 13 6 0 -0.054232 9.196519 4.177880 14 6 0 -1.351269 8.341296 4.376553 15 6 0 -1.364435 7.115305 3.453921 16 6 0 -1.472846 7.893720 5.807507 17 6 0 -2.182971 7.278221 8.052155 18 6 0 -0.862871 7.032148 7.771471 19 6 0 2.980638 4.685587 11.266071 20 6 0 0.124824 6.437176 8.682566 21 6 0 -0.109523 6.367886 10.064134 22 6 0 0.820625 5.792445 10.914126 23 6 0 2.016765 5.277916 10.392553 24 6 0 2.266467 5.349278 9.015134 25 6 0 1.326691 5.924097 8.173677 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183167 9.291827 1.968383 28 6 0 1.294974 9.718858 0.653792 29 6 0 0.327564 10.500707 0.041345 30 6 0 -0.791197 10.863464 0.784799 31 6 0 -0.900686 10.436259 2.098351 32 1 0 3.989783 11.868466 6.118709 33 1 0 0.834743 12.611515 3.507627 34 1 0 0.911036 7.992840 5.326937 35 1 0 -2.211546 8.973730 4.140464 36 1 0 -2.733157 7.070294 8.958600 37 1 0 -1.019401 6.782780 10.485355 38 1 0 0.631876 5.746149 11.981244 39 1 0 3.191862 4.952044 8.611907 40 1 0 1.515560 5.972990 7.107183 41 1 0 1.958831 8.682238 2.414584 42 1 0 0.449148 10.815770 -0.988877 43 1 0 -1.580374 11.473018 0.358548 44 1 0 -0.939871 11.090005 4.828562 45 1 0 -0.258176 10.114522 6.141991 46 1 0 -0.481618 6.497545 3.633672 47 1 0 -2.257030 6.511273 3.636146 48 1 0 -1.367289 7.422577 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642179 4.246252 4.793736 0.000000 5 N 5.442852 3.895246 5.611645 2.846696 0.000000 6 N 5.923764 5.196456 6.217132 3.090223 1.350354 7 N 7.629528 5.347564 5.672914 4.499322 2.192085 8 N 2.556217 5.270190 7.411987 2.767270 4.377569 9 N 9.350107 12.702319 13.158468 9.022381 10.172389 10 C 7.206475 5.860754 6.200112 4.067717 2.082461 11 C 6.598681 4.038829 5.264148 3.809648 1.346250 12 C 4.088246 3.016996 5.831320 2.422687 1.445478 13 C 4.036574 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008112 5.879323 2.439262 3.847802 15 C 3.716192 3.810429 5.599012 2.960091 5.057618 16 C 1.738015 4.231370 7.163480 2.935200 4.263673 17 C 1.715054 6.341180 9.529457 4.983079 5.920583 18 C 2.543572 6.356376 8.781547 4.079588 5.339300 19 C 8.190033 11.585157 12.257488 7.987349 9.171808 20 C 3.983391 7.641376 9.480795 4.757584 6.050831 21 C 4.700280 8.732051 10.837196 6.080032 7.044099 22 C 6.074744 9.958453 11.634608 6.967573 7.955090 23 C 6.765589 10.226710 11.217387 6.773259 8.003434 24 C 6.297204 9.318017 9.912784 5.616396 7.143506 25 C 4.981809 7.997849 8.974259 4.478129 6.119552 26 C 5.266009 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667494 28 C 7.594474 4.079165 1.343870 4.033971 4.687412 29 C 7.840895 3.617635 2.352110 4.947474 5.162537 30 C 6.927194 2.343956 3.609552 4.798194 4.724123 31 C 5.606863 1.355061 4.068234 3.686640 3.691415 32 H 7.989831 6.935883 6.850163 4.793045 3.124562 33 H 6.787561 3.435584 5.061904 4.297450 2.136527 34 H 4.110214 4.783090 5.739212 0.977188 3.230074 35 H 2.843674 2.290845 6.229622 3.356775 4.117444 36 H 2.449403 7.251533 10.609174 6.046984 6.844223 37 H 4.424572 8.741828 11.366373 6.581590 7.293209 38 H 6.771748 10.820533 12.683034 7.988682 8.802954 39 H 7.122531 9.758330 9.751999 5.804447 7.472278 40 H 4.925501 7.378248 7.964812 3.630056 5.623238 41 H 6.562143 4.514155 2.590321 2.248487 3.778749 42 H 8.874429 4.505248 2.596166 5.991644 6.132073 43 H 7.368069 2.555185 4.509547 5.767774 5.454543 44 H 4.155993 2.315406 6.150327 3.361141 2.073026 45 H 3.492629 3.842522 6.773212 2.725880 2.042647 46 H 4.210568 4.652652 5.473498 2.625125 5.183273 47 H 3.465302 4.391189 6.574229 3.943024 5.961785 48 H 4.611164 3.470751 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432216 0.000000 9 N 9.180675 11.265998 7.633309 0.000000 10 C 1.321701 1.358178 5.732460 9.951088 0.000000 11 C 2.203915 1.321597 5.668707 11.343269 2.086470 12 C 2.432576 3.602784 3.376637 10.052643 3.471741 13 C 3.301280 4.418382 2.972955 10.017337 4.295527 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742095 6.940692 3.172765 10.364947 6.788751 16 C 4.705871 6.430173 1.304637 8.894602 5.979295 17 C 6.019018 8.034524 2.306626 7.760896 7.335305 18 C 5.233570 7.363962 1.378587 6.863107 6.539276 19 C 8.245618 10.389556 6.487468 1.163013 9.101146 20 C 5.623011 7.863528 2.462835 5.393643 6.844610 21 C 6.532194 8.787277 3.732539 4.832382 7.708875 22 C 7.258699 9.510349 4.877773 3.510083 8.326682 23 C 7.189261 9.399148 5.090238 2.592327 8.164225 24 C 6.370154 8.537800 4.251957 3.511639 7.347932 25 C 5.535998 7.732275 2.870936 4.834363 6.648135 26 C 4.037249 4.386128 4.430074 11.353616 4.670797 27 C 4.414881 4.498181 5.186818 11.521174 4.799497 28 C 5.503852 5.081553 6.536377 12.835303 5.652957 29 C 6.196278 5.542017 7.211426 13.926230 6.328010 30 C 5.934068 5.447003 6.692510 13.798057 6.230414 31 C 4.923367 4.889159 5.367316 12.578113 5.451623 32 H 2.100731 2.150797 6.350325 9.650670 1.081825 33 H 3.232730 2.148603 6.165631 12.289086 3.146427 34 H 3.241763 5.025677 1.920199 8.168917 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887766 8.923062 3.350449 7.716746 8.187728 37 H 6.896494 9.106743 4.073181 5.635865 8.097505 38 H 8.087416 10.319557 5.836202 3.491699 9.123163 39 H 6.634083 8.687553 4.891992 3.494972 7.491765 40 H 5.129349 7.219062 2.524409 5.648661 6.218955 41 H 4.202759 4.560322 4.929563 10.713064 4.599592 42 H 7.145097 6.270092 8.284602 14.927878 7.155429 43 H 6.730295 6.118313 7.453595 14.711009 6.999413 44 H 3.259957 3.959146 4.090242 10.984716 4.117629 45 H 2.517238 4.185974 2.765742 9.229125 3.746817 46 H 5.642991 6.971455 2.991178 9.638876 6.673582 47 H 6.639225 7.929339 3.469878 10.543124 7.748052 48 H 6.090165 6.953726 4.180074 11.327877 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897254 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212313 4.789186 4.818859 3.915598 4.673360 18 C 6.673989 4.387659 4.272269 3.671221 4.347380 19 C 10.380641 8.974887 8.933163 8.921608 9.263524 20 C 7.389527 5.369207 5.285662 4.934194 5.478730 21 C 8.377043 6.411818 6.530866 6.146939 6.769665 22 C 9.257474 7.492604 7.598033 7.345314 7.885373 23 C 9.261811 7.685189 7.633258 7.544548 7.934300 24 C 8.377602 6.841142 6.601964 6.599744 6.872364 25 C 7.400260 5.641996 5.346221 5.237601 5.562125 26 C 3.316564 2.517995 1.524988 2.537873 2.998596 27 C 3.738421 3.586335 2.534189 3.623003 3.665289 28 C 4.405988 4.728159 3.809514 4.770663 4.657432 29 C 4.714832 5.088308 4.354032 5.125969 5.096026 30 C 4.381421 4.399277 3.851600 4.424444 4.636972 31 C 3.686109 3.113827 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639456 33 H 1.081077 2.860789 3.591896 4.875290 5.920100 34 H 4.387219 2.659586 1.923776 2.478442 3.075065 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130625 5.747297 5.878159 4.951789 5.672470 37 H 8.617698 6.563669 6.822164 6.313206 7.047743 38 H 10.093568 8.353491 8.559689 8.276411 8.864259 39 H 8.628647 7.298788 6.943579 7.075684 7.214178 40 H 6.852785 5.155106 4.629925 4.613450 4.790155 41 H 4.023691 3.825700 2.725091 3.862943 3.818324 42 H 5.547751 6.136480 5.437900 6.176760 6.059784 43 H 5.028736 5.080241 4.700942 5.099464 5.349544 44 H 2.723951 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297914 6.766872 27 C 4.873189 7.238630 6.555016 10.530686 7.372203 28 C 6.128028 8.531623 7.907974 11.865739 8.752137 29 C 6.579245 8.992234 8.555867 12.917000 9.551130 30 C 5.874659 8.222254 7.968544 12.737738 9.099772 31 C 4.533179 6.860411 6.616168 11.497043 7.771501 32 H 6.762822 7.931674 7.047683 8.894238 7.142141 33 H 5.733411 7.629112 7.224375 11.296843 8.087425 34 H 2.433858 4.184539 3.169451 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829292 2.742228 2.729808 4.583454 2.163039 38 H 6.867092 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782715 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275431 9.765559 6.905903 42 H 7.643512 10.058955 9.632283 13.934538 10.621398 43 H 6.520283 8.783566 8.671076 13.632539 9.877079 44 H 3.385061 5.144565 5.013267 9.890829 6.134798 45 H 2.553285 3.924049 3.538628 8.137534 4.485987 46 H 2.767200 4.798651 4.189574 8.574609 5.085543 47 H 2.690894 4.482726 4.394986 9.433030 5.580778 48 H 3.436289 5.707282 5.403942 10.242497 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081602 9.037360 7.929033 6.717917 27 C 8.704117 9.612670 9.368724 8.147019 7.061719 28 C 10.087426 10.996190 10.727834 9.484148 8.423176 29 C 10.850233 11.858676 11.716588 10.527366 9.385011 30 C 10.333488 11.441874 11.462632 10.367930 9.136646 31 C 8.979494 10.111667 10.193812 9.151509 7.888625 32 H 7.913727 8.364067 8.099006 7.338863 6.830115 33 H 9.102875 10.067579 10.128231 9.226189 8.169186 34 H 5.111072 6.005547 5.852684 4.735864 3.543500 35 H 6.804322 8.074475 8.403944 7.546632 6.171401 36 H 2.932412 4.252805 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255298 9.049234 8.674143 7.400711 6.416705 42 H 11.927483 12.924909 12.753909 11.544064 10.423576 43 H 11.064546 12.225136 12.328826 11.279843 10.015877 44 H 7.099233 8.258183 8.572052 7.795123 6.558483 45 H 5.426103 6.528203 6.829011 6.110345 4.919269 46 H 6.442524 7.429537 7.308343 6.150660 4.920413 47 H 6.778745 7.934588 8.089223 7.123606 5.811800 48 H 7.832751 8.935564 8.935742 7.822567 6.540418 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633948 6.461279 7.226131 7.233146 33 H 3.159577 3.675731 4.089455 4.089969 3.621209 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217937 37 H 8.342184 9.147974 10.518389 11.167570 10.526388 38 H 10.059775 10.636406 12.022200 12.855334 12.392434 39 H 8.152408 8.185657 9.468490 10.604074 10.586466 40 H 5.899030 6.126372 7.465015 8.475708 8.319279 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987093 4.052831 45 H 3.462660 4.491469 5.717443 6.140855 5.435488 46 H 3.324067 3.654135 4.734218 5.439199 5.222371 47 H 4.008189 4.727352 5.639128 5.959722 5.405590 48 H 2.666691 3.192150 3.927895 4.235059 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490854 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012591 4.964662 0.000000 35 H 2.833297 7.123864 4.786840 3.481434 0.000000 36 H 7.858161 8.734149 8.552669 5.226874 5.206686 37 H 9.148980 8.368018 9.279046 5.639158 6.817559 38 H 11.046151 9.117435 10.907639 7.028894 8.943163 39 H 9.447327 7.395243 9.501431 5.023907 8.084837 40 H 7.130738 6.469583 7.582238 2.759442 5.630025 41 H 3.369485 5.291253 4.230547 3.170953 4.522795 42 H 3.390732 8.010122 4.857153 6.933382 6.064862 43 H 2.136296 8.022624 4.128639 6.557717 4.576866 44 H 2.807662 5.154801 2.684980 3.642344 2.563056 45 H 4.106989 4.595869 3.790689 2.555954 3.020459 46 H 4.248093 7.417252 6.255343 2.653778 3.062839 47 H 4.428317 8.595656 6.840214 3.884644 2.513980 48 H 3.064999 7.890089 5.743616 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313137 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809946 10.094673 7.337679 5.436636 42 H 11.095403 12.250700 13.926898 11.579327 9.493995 43 H 9.730045 11.174311 13.144510 11.550553 9.240086 44 H 6.035824 7.110403 9.065763 8.310205 6.115972 45 H 4.829715 5.526733 7.346547 6.682397 4.607605 46 H 5.809676 6.878672 8.454965 6.376978 4.040935 47 H 5.372869 6.965422 8.864077 7.541871 5.154637 48 H 6.703384 8.112801 9.925001 8.087724 5.702610 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987251 4.531883 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494975 6.393852 6.057147 4.767436 4.407279 47 H 4.896814 6.873349 5.984932 4.911369 4.822663 48 H 3.556671 5.131636 4.543203 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498758955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000009 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000081 0.000000072 -0.000000133 2 9 0.000000217 0.000000672 0.000000408 3 9 0.000000104 0.000000817 0.000000151 4 8 0.000000050 0.000000058 -0.000000093 5 7 0.000000177 0.000000038 0.000000461 6 7 0.000000342 -0.000000297 0.000000459 7 7 0.000000318 -0.000000058 0.000000779 8 7 -0.000000210 -0.000000007 -0.000000265 9 7 -0.000000504 -0.000001436 -0.000000812 10 6 0.000000263 -0.000000255 0.000000599 11 6 0.000000440 0.000000120 0.000000669 12 6 0.000000134 0.000000002 0.000000376 13 6 0.000000082 0.000000373 0.000000119 14 6 0.000000009 0.000000306 -0.000000033 15 6 -0.000000095 0.000000481 -0.000000258 16 6 0.000000087 0.000000060 -0.000000118 17 6 -0.000000162 -0.000000194 -0.000000193 18 6 -0.000000173 -0.000000365 -0.000000284 19 6 -0.000000295 -0.000001310 -0.000000587 20 6 -0.000000198 -0.000000570 -0.000000328 21 6 -0.000000228 -0.000000766 -0.000000376 22 6 -0.000000222 -0.000001031 -0.000000528 23 6 -0.000000389 -0.000001004 -0.000000580 24 6 -0.000000354 -0.000000789 -0.000000556 25 6 -0.000000187 -0.000000614 -0.000000450 26 6 0.000000110 0.000000518 0.000000205 27 6 0.000000117 0.000000550 0.000000122 28 6 0.000000132 0.000000749 0.000000254 29 6 0.000000212 0.000000985 0.000000335 30 6 0.000000263 0.000000927 0.000000383 31 6 0.000000182 0.000000719 0.000000336 32 1 0.000000271 -0.000000426 0.000000620 33 1 0.000000369 0.000000304 0.000000700 34 1 -0.000000091 -0.000000023 0.000000014 35 1 0.000000028 0.000000486 0.000000042 36 1 -0.000000129 -0.000000376 -0.000000259 37 1 -0.000000197 -0.000000757 -0.000000319 38 1 -0.000000289 -0.000001189 -0.000000487 39 1 -0.000000336 -0.000000832 -0.000000615 40 1 -0.000000252 -0.000000407 -0.000000460 41 1 0.000000036 0.000000416 0.000000035 42 1 0.000000250 0.000001134 0.000000418 43 1 0.000000289 0.000001078 0.000000520 44 1 0.000000223 0.000000247 0.000000384 45 1 0.000000111 -0.000000078 0.000000305 46 1 -0.000000180 0.000000413 -0.000000374 47 1 -0.000000171 0.000000564 -0.000000372 48 1 -0.000000072 0.000000701 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000029 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -1.00D-11 DEPred=-7.37D-12 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.48014657D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 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D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.814925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695198 2 9 0 -2.003129 10.812769 2.790484 3 9 0 2.382338 9.359618 -0.049470 4 8 0 1.084527 8.430855 4.470818 5 7 0 1.112612 11.208237 5.094552 6 7 0 2.114121 10.936102 5.958483 7 7 0 2.699033 12.629225 4.575610 8 7 0 -0.487527 7.380561 6.491537 9 7 0 3.764022 4.202895 11.977352 10 6 0 3.038408 11.812934 5.606699 11 6 0 1.479355 12.215166 4.279702 12 6 0 -0.110889 10.438689 5.110346 13 6 0 -0.054231 9.196520 4.177880 14 6 0 -1.351266 8.341295 4.376553 15 6 0 -1.364428 7.115302 3.453923 16 6 0 -1.472843 7.893721 5.807507 17 6 0 -2.182967 7.278229 8.052158 18 6 0 -0.862868 7.032151 7.771472 19 6 0 2.980635 4.685573 11.266067 20 6 0 0.124826 6.437176 8.682566 21 6 0 -0.109512 6.367904 10.064137 22 6 0 0.820635 5.792459 10.914128 23 6 0 2.016763 5.277907 10.392550 24 6 0 2.266456 5.349252 9.015129 25 6 0 1.326682 5.924076 8.173673 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183171 9.291831 1.968385 28 6 0 1.294978 9.718861 0.653793 29 6 0 0.327565 10.500704 0.041344 30 6 0 -0.791198 10.863458 0.784796 31 6 0 -0.900687 10.436254 2.098348 32 1 0 3.989772 11.868480 6.118719 33 1 0 0.834738 12.611519 3.507626 34 1 0 0.911038 7.992846 5.326941 35 1 0 -2.211545 8.973726 4.140461 36 1 0 -2.733152 7.070302 8.958604 37 1 0 -1.019381 6.782816 10.485359 38 1 0 0.631894 5.746177 11.981248 39 1 0 3.191843 4.952000 8.611899 40 1 0 1.515543 5.972955 7.107177 41 1 0 1.958837 8.682247 2.414587 42 1 0 0.449150 10.815766 -0.988879 43 1 0 -1.580378 11.473007 0.358543 44 1 0 -0.939875 11.090006 4.828554 45 1 0 -0.258184 10.114527 6.141989 46 1 0 -0.481610 6.497545 3.633676 47 1 0 -2.257022 6.511269 3.636147 48 1 0 -1.367282 7.422572 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642177 4.246252 4.793738 0.000000 5 N 5.442845 3.895249 5.611645 2.846696 0.000000 6 N 5.923756 5.196458 6.217134 3.090223 1.350354 7 N 7.629520 5.347570 5.672918 4.499324 2.192085 8 N 2.556217 5.270190 7.411989 2.767269 4.377570 9 N 9.350106 12.702323 13.158469 9.022383 10.172401 10 C 7.206466 5.860758 6.200116 4.067719 2.082461 11 C 6.598675 4.038834 5.264149 3.809649 1.346250 12 C 4.088240 3.016996 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008110 5.879325 2.439262 3.847801 15 C 3.716196 3.810427 5.599016 2.960091 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263672 17 C 1.715054 6.341178 9.529458 4.983077 5.920577 18 C 2.543572 6.356375 8.781548 4.079587 5.339299 19 C 8.190032 11.585161 12.257489 7.987351 9.171819 20 C 3.983391 7.641377 9.480796 4.757584 6.050833 21 C 4.700281 8.732047 10.837191 6.080025 7.044089 22 C 6.074745 9.958451 11.634604 6.967568 7.955084 23 C 6.765588 10.226712 11.217388 6.773260 8.003442 24 C 6.297203 9.318024 9.912790 5.616403 7.143527 25 C 4.981808 7.997855 8.974266 4.478137 6.119572 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162539 30 C 6.927192 2.343956 3.609552 4.798194 4.724126 31 C 5.606861 1.355061 4.068234 3.686641 3.691418 32 H 7.989821 6.935887 6.850168 4.793046 3.124563 33 H 6.787556 3.435590 5.061903 4.297451 2.136527 34 H 4.110212 4.783089 5.739215 0.977188 3.230073 35 H 2.843674 2.290842 6.229623 3.356775 4.117444 36 H 2.449403 7.251531 10.609176 6.046983 6.844217 37 H 4.424573 8.741819 11.366364 6.581578 7.293185 38 H 6.771749 10.820529 12.683027 7.988674 8.802941 39 H 7.122530 9.758341 9.752010 5.804460 7.472311 40 H 4.925498 7.378258 7.964824 3.630074 5.623272 41 H 6.562144 4.514155 2.590321 2.248489 3.778747 42 H 8.874428 4.505248 2.596165 5.991644 6.132075 43 H 7.368066 2.555185 4.509546 5.767774 5.454547 44 H 4.155990 2.315404 6.150322 3.361141 2.073026 45 H 3.492619 3.842520 6.773213 2.725882 2.042647 46 H 4.210571 4.652650 5.473502 2.625125 5.183273 47 H 3.465308 4.391186 6.574232 3.943024 5.961785 48 H 4.611167 3.470749 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432217 0.000000 9 N 9.180688 11.266012 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951103 0.000000 11 C 2.203915 1.321597 5.668709 11.343281 2.086470 12 C 2.432577 3.602784 3.376639 10.052653 3.471741 13 C 3.301280 4.418383 2.972955 10.017341 4.295528 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940694 3.172762 10.364939 6.788752 16 C 4.705868 6.430172 1.304637 8.894602 5.979293 17 C 6.019010 8.034517 2.306626 7.760896 7.335297 18 C 5.233567 7.363959 1.378587 6.863107 6.539272 19 C 8.245630 10.389568 6.487468 1.163013 9.101158 20 C 5.623012 7.863529 2.462835 5.393642 6.844611 21 C 6.532180 8.787263 3.732538 4.832382 7.708859 22 C 7.258690 9.510339 4.877772 3.510083 8.326671 23 C 7.189270 9.399157 5.090238 2.592328 8.164234 24 C 6.370179 8.537825 4.251958 3.511639 7.347959 25 C 5.536022 7.732297 2.870938 4.834363 6.648159 26 C 4.037250 4.386132 4.430075 11.353619 4.670800 27 C 4.414882 4.498184 5.186819 11.521176 4.799499 28 C 5.503854 5.081558 6.536378 12.835305 5.652961 29 C 6.196281 5.542024 7.211426 13.926232 6.328016 30 C 5.934072 5.447010 6.692510 13.798060 6.230420 31 C 4.923369 4.889165 5.367316 12.578116 5.451627 32 H 2.100731 2.150797 6.350325 9.650686 1.081825 33 H 3.232730 2.148603 6.165633 12.289098 3.146427 34 H 3.241761 5.025677 1.920199 8.168918 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887757 8.923054 3.350449 7.716744 8.187718 37 H 6.896465 9.106714 4.073178 5.635865 8.097473 38 H 8.087398 10.319539 5.836200 3.491699 9.123143 39 H 6.634122 8.687592 4.891994 3.494971 7.491808 40 H 5.129388 7.219100 2.524412 5.648661 6.218996 41 H 4.202759 4.560323 4.929565 10.713065 4.599593 42 H 7.145100 6.270099 8.284602 14.927880 7.155435 43 H 6.730299 6.118321 7.453594 14.711012 6.999419 44 H 3.259957 3.959144 4.090247 10.984729 4.117629 45 H 2.517239 4.185974 2.765746 9.229139 3.746818 46 H 5.642990 6.971458 2.991174 9.638866 6.673583 47 H 6.639224 7.929341 3.469875 10.543114 7.748052 48 H 6.090165 6.953729 4.180072 11.327870 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212308 4.789183 4.818857 3.915598 4.673362 18 C 6.673988 4.387660 4.272269 3.671221 4.347379 19 C 10.380651 8.974897 8.933166 8.921608 9.263518 20 C 7.389529 5.369211 5.285663 4.934194 5.478727 21 C 8.377032 6.411812 6.530861 6.146937 6.769664 22 C 9.257467 7.492601 7.598030 7.345312 7.885371 23 C 9.261819 7.685197 7.633261 7.544547 7.934294 24 C 8.377623 6.841160 6.601972 6.599744 6.872355 25 C 7.400280 5.642013 5.346230 5.237602 5.562116 26 C 3.316567 2.517995 1.524988 2.537873 2.998597 27 C 3.738422 3.586334 2.534190 3.623005 3.665292 28 C 4.405990 4.728158 3.809514 4.770664 4.657434 29 C 4.714836 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399277 3.851600 4.424444 4.636971 31 C 3.686114 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458312 5.221129 6.633466 7.639457 33 H 1.081077 2.860789 3.591897 4.875291 5.920103 34 H 4.387218 2.659585 1.923776 2.478442 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130620 5.747294 5.878158 4.951790 5.672472 37 H 8.617674 6.563653 6.822153 6.313202 7.047744 38 H 10.093554 8.353483 8.559683 8.276409 8.864258 39 H 8.628680 7.298813 6.943592 7.075685 7.214167 40 H 6.852819 5.155133 4.629940 4.613452 4.790142 41 H 4.023689 3.825699 2.725091 3.862945 3.818328 42 H 5.547755 6.136479 5.437900 6.176760 6.059785 43 H 5.028743 5.080241 4.700942 5.099463 5.349543 44 H 2.723949 1.091256 2.189299 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730558 4.176700 46 H 6.078974 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766872 27 C 4.873190 7.238631 6.555017 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752138 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222253 7.968544 12.737741 9.099772 31 C 4.533178 6.860410 6.616168 11.497046 7.771501 32 H 6.762819 7.931664 7.047679 8.894251 7.142141 33 H 5.733411 7.629109 7.224375 11.296854 8.087428 34 H 2.433856 4.184537 3.169449 7.105949 3.781331 35 H 2.119229 4.263438 4.332768 9.804144 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829290 2.742232 2.729808 4.583455 2.163039 38 H 6.867091 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034316 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765561 6.905903 42 H 7.643512 10.058954 9.632283 13.934540 10.621398 43 H 6.520281 8.783564 8.671075 13.632542 9.877079 44 H 3.385062 5.144565 5.013271 9.890842 6.134805 45 H 2.553282 3.924044 3.538629 8.137547 4.485994 46 H 2.767200 4.798653 4.189572 8.574601 5.085539 47 H 2.690895 4.482729 4.394985 9.433021 5.580774 48 H 3.436289 5.707284 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039561 9.081598 9.037362 7.929040 6.717924 27 C 8.704113 9.612666 9.368726 8.147026 7.061726 28 C 10.087422 10.996186 10.727835 9.484154 8.423182 29 C 10.850228 11.858673 11.716590 10.527372 9.385017 30 C 10.333483 11.441871 11.462634 10.367936 9.136653 31 C 8.979489 10.111665 10.193814 9.151516 7.888631 32 H 7.913709 8.364054 8.099015 7.338893 6.830141 33 H 9.102866 10.067574 10.128239 9.226208 8.169204 34 H 5.111065 6.005542 5.852685 4.735871 3.543509 35 H 6.804321 8.074474 8.403944 7.546634 6.171403 36 H 2.932414 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255293 9.049230 8.674144 7.400718 6.416712 42 H 11.927479 12.924906 12.753910 11.544070 10.423582 43 H 11.064542 12.225133 12.328828 11.279849 10.015882 44 H 7.099231 8.258185 8.572063 7.795141 6.558501 45 H 5.426097 6.528203 6.829022 6.110367 4.919291 46 H 6.442522 7.429533 7.308335 6.150648 4.920402 47 H 6.778746 7.934586 8.089215 7.123593 5.811787 48 H 7.832750 8.935562 8.935736 7.822559 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641970 5.633952 6.461285 7.226138 7.233152 33 H 3.159579 3.675731 4.089456 4.089972 3.621214 34 H 3.196342 3.611276 4.996483 5.879399 5.636408 35 H 2.764714 4.042673 5.000778 5.057816 4.104749 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342174 9.147964 10.518380 11.167561 10.526378 38 H 10.059769 10.636399 12.022193 12.855328 12.392429 39 H 8.152420 8.185669 9.468501 10.604085 10.586477 40 H 5.899044 6.126385 7.465027 8.475719 8.319290 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990154 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654138 4.734220 5.439200 5.222371 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666692 3.192152 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490859 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012590 4.964662 0.000000 35 H 2.833296 7.123864 4.786842 3.481434 0.000000 36 H 7.858160 8.734138 8.552665 5.226871 5.206688 37 H 9.148970 8.367983 9.279025 5.639146 6.817556 38 H 11.046146 9.117411 10.907627 7.028886 8.943162 39 H 9.447338 7.395291 9.501461 5.023919 8.084840 40 H 7.130749 6.469627 7.582268 2.759462 5.630028 41 H 3.369485 5.291255 4.230545 3.170956 4.522797 42 H 3.390732 8.010129 4.857156 6.933383 6.064861 43 H 2.136296 8.022631 4.128646 6.557717 4.576864 44 H 2.807659 5.154801 2.684977 3.642344 2.563056 45 H 4.106988 4.595871 3.790688 2.555956 3.020456 46 H 4.248093 7.417253 6.255345 2.653778 3.062839 47 H 4.428316 8.595657 6.840216 3.884644 2.513980 48 H 3.064998 7.890092 5.743619 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313145 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809937 10.094666 7.337691 5.436651 42 H 11.095403 12.250691 13.926892 11.579337 9.494006 43 H 9.730044 11.174302 13.144505 11.550563 9.240096 44 H 6.035825 7.110391 9.065760 8.310229 6.115997 45 H 4.829709 5.526716 7.346541 6.682427 4.607637 46 H 5.809677 6.878673 8.454963 6.376964 4.040919 47 H 5.372873 6.965429 8.864079 7.541853 5.154617 48 H 6.703386 8.112802 9.925000 8.087714 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987247 4.531879 0.000000 45 H 4.567289 7.200093 6.086207 1.772392 0.000000 46 H 3.494979 6.393854 6.057146 4.767436 4.407279 47 H 4.896818 6.873350 5.984930 4.911369 4.822661 48 H 3.556674 5.131636 4.543202 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496394148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000004 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2863 2403. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000088 0.000000078 -0.000000115 2 9 0.000000219 0.000000700 0.000000375 3 9 0.000000121 0.000000790 0.000000170 4 8 -0.000000041 0.000000138 0.000000051 5 7 0.000000358 -0.000000052 0.000000538 6 7 0.000000066 -0.000000173 0.000000348 7 7 0.000000463 0.000000014 0.000000697 8 7 -0.000000084 -0.000000184 -0.000000173 9 7 -0.000000367 -0.000001495 -0.000000690 10 6 0.000000302 -0.000000342 0.000000683 11 6 0.000000165 0.000000032 0.000000692 12 6 0.000000218 0.000000205 0.000000332 13 6 0.000000049 0.000000216 0.000000112 14 6 -0.000000033 0.000000386 -0.000000060 15 6 -0.000000117 0.000000522 -0.000000263 16 6 -0.000000070 0.000000087 -0.000000096 17 6 -0.000000113 -0.000000283 -0.000000249 18 6 -0.000000112 -0.000000231 -0.000000340 19 6 -0.000000552 -0.000001182 -0.000000818 20 6 -0.000000220 -0.000000552 -0.000000385 21 6 -0.000000223 -0.000000797 -0.000000380 22 6 -0.000000251 -0.000001045 -0.000000477 23 6 -0.000000239 -0.000001068 -0.000000526 24 6 -0.000000283 -0.000000823 -0.000000471 25 6 -0.000000275 -0.000000553 -0.000000465 26 6 0.000000129 0.000000505 0.000000200 27 6 0.000000064 0.000000546 0.000000167 28 6 0.000000155 0.000000781 0.000000204 29 6 0.000000207 0.000000963 0.000000365 30 6 0.000000223 0.000000939 0.000000430 31 6 0.000000223 0.000000692 0.000000327 32 1 0.000000325 -0.000000444 0.000000623 33 1 0.000000385 0.000000314 0.000000739 34 1 -0.000000001 -0.000000032 -0.000000176 35 1 0.000000060 0.000000440 0.000000077 36 1 -0.000000170 -0.000000336 -0.000000293 37 1 -0.000000189 -0.000000789 -0.000000326 38 1 -0.000000305 -0.000001188 -0.000000510 39 1 -0.000000354 -0.000000793 -0.000000621 40 1 -0.000000234 -0.000000384 -0.000000438 41 1 0.000000039 0.000000386 0.000000042 42 1 0.000000251 0.000001145 0.000000402 43 1 0.000000306 0.000001083 0.000000509 44 1 0.000000242 0.000000205 0.000000491 45 1 0.000000155 -0.000000056 0.000000247 46 1 -0.000000161 0.000000391 -0.000000363 47 1 -0.000000165 0.000000552 -0.000000380 48 1 -0.000000079 0.000000695 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000030 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -1.05D-11 DEPred=-3.81D-12 R= 2.74D+00 Trust test= 2.74D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.44709366D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 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0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 -0.00000 0.00000 0.00000 0.00000 0.91814 D31 3.03379 -0.00000 0.00000 0.00000 0.00000 3.03379 D32 -1.13545 0.00000 0.00000 0.00000 0.00000 -1.13545 D33 3.04830 -0.00000 0.00000 0.00000 0.00000 3.04831 D34 -1.11923 -0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 0.00000 0.00000 0.00000 0.00000 0.99471 D36 -1.14767 -0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08192 0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 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0.00000 0.00000 0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.549567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964722 7.977459 6.695195 2 9 0 -2.003125 10.812777 2.790488 3 9 0 2.382332 9.359611 -0.049473 4 8 0 1.084525 8.430851 4.470816 5 7 0 1.112618 11.208231 5.094552 6 7 0 2.114128 10.936094 5.958481 7 7 0 2.699042 12.629214 4.575606 8 7 0 -0.487529 7.380561 6.491537 9 7 0 3.764027 4.202914 11.977357 10 6 0 3.038417 11.812922 5.606694 11 6 0 1.479362 12.215160 4.279701 12 6 0 -0.110885 10.438686 5.110348 13 6 0 -0.054232 9.196519 4.177880 14 6 0 -1.351269 8.341296 4.376553 15 6 0 -1.364436 7.115306 3.453921 16 6 0 -1.472846 7.893720 5.807507 17 6 0 -2.182971 7.278220 8.052155 18 6 0 -0.862871 7.032148 7.771470 19 6 0 2.980639 4.685588 11.266071 20 6 0 0.124824 6.437177 8.682566 21 6 0 -0.109522 6.367887 10.064134 22 6 0 0.820626 5.792446 10.914126 23 6 0 2.016765 5.277917 10.392552 24 6 0 2.266467 5.349278 9.015133 25 6 0 1.326691 5.924097 8.173677 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183167 9.291827 1.968384 28 6 0 1.294974 9.718858 0.653792 29 6 0 0.327564 10.500707 0.041345 30 6 0 -0.791197 10.863464 0.784799 31 6 0 -0.900687 10.436259 2.098351 32 1 0 3.989783 11.868464 6.118712 33 1 0 0.834744 12.611515 3.507627 34 1 0 0.911036 7.992841 5.326937 35 1 0 -2.211547 8.973730 4.140464 36 1 0 -2.733157 7.070292 8.958600 37 1 0 -1.019400 6.782781 10.485355 38 1 0 0.631877 5.746151 11.981244 39 1 0 3.191862 4.952043 8.611907 40 1 0 1.515560 5.972989 7.107183 41 1 0 1.958831 8.682239 2.414584 42 1 0 0.449148 10.815769 -0.988878 43 1 0 -1.580375 11.473017 0.358547 44 1 0 -0.939871 11.090006 4.828560 45 1 0 -0.258177 10.114522 6.141991 46 1 0 -0.481618 6.497546 3.633672 47 1 0 -2.257031 6.511274 3.636146 48 1 0 -1.367290 7.422578 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642179 4.246253 4.793736 0.000000 5 N 5.442853 3.895247 5.611645 2.846696 0.000000 6 N 5.923764 5.196457 6.217133 3.090222 1.350354 7 N 7.629528 5.347566 5.672915 4.499322 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377568 9 N 9.350106 12.702319 13.158467 9.022380 10.172387 10 C 7.206475 5.860755 6.200113 4.067717 2.082461 11 C 6.598682 4.038830 5.264148 3.809648 1.346250 12 C 4.088247 3.016996 5.831319 2.422687 1.445478 13 C 4.036574 2.887098 4.882003 1.403149 2.499762 14 C 2.848106 3.008112 5.879324 2.439262 3.847801 15 C 3.716192 3.810428 5.599013 2.960091 5.057618 16 C 1.738015 4.231370 7.163480 2.935200 4.263673 17 C 1.715054 6.341181 9.529457 4.983079 5.920583 18 C 2.543572 6.356376 8.781547 4.079588 5.339299 19 C 8.190032 11.585157 12.257487 7.987348 9.171806 20 C 3.983391 7.641376 9.480795 4.757584 6.050830 21 C 4.700280 8.732051 10.837195 6.080031 7.044098 22 C 6.074744 9.958453 11.634608 6.967573 7.955088 23 C 6.765589 10.226710 11.217386 6.773259 8.003432 24 C 6.297204 9.318018 9.912784 5.616396 7.143505 25 C 4.981809 7.997849 8.974259 4.478129 6.119551 26 C 5.266010 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667494 28 C 7.594474 4.079165 1.343870 4.033971 4.687412 29 C 7.840896 3.617635 2.352110 4.947474 5.162538 30 C 6.927194 2.343956 3.609552 4.798193 4.724124 31 C 5.606864 1.355061 4.068234 3.686640 3.691416 32 H 7.989830 6.935885 6.850164 4.793044 3.124563 33 H 6.787563 3.435586 5.061903 4.297450 2.136527 34 H 4.110214 4.783090 5.739212 0.977188 3.230073 35 H 2.843674 2.290845 6.229622 3.356775 4.117444 36 H 2.449403 7.251534 10.609174 6.046984 6.844223 37 H 4.424572 8.741828 11.366372 6.581589 7.293207 38 H 6.771748 10.820533 12.683033 7.988682 8.802952 39 H 7.122531 9.758330 9.751999 5.804447 7.472277 40 H 4.925500 7.378248 7.964812 3.630056 5.623238 41 H 6.562143 4.514155 2.590321 2.248487 3.778748 42 H 8.874429 4.505248 2.596166 5.991643 6.132074 43 H 7.368070 2.555185 4.509546 5.767774 5.454544 44 H 4.155995 2.315406 6.150326 3.361141 2.073026 45 H 3.492629 3.842522 6.773212 2.725881 2.042647 46 H 4.210567 4.652652 5.473498 2.625125 5.183273 47 H 3.465301 4.391189 6.574229 3.943024 5.961785 48 H 4.611163 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432215 0.000000 9 N 9.180672 11.265995 7.633308 0.000000 10 C 1.321701 1.358179 5.732458 9.951085 0.000000 11 C 2.203915 1.321597 5.668706 11.343266 2.086470 12 C 2.432576 3.602784 3.376637 10.052642 3.471741 13 C 3.301280 4.418382 2.972954 10.017337 4.295527 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742094 6.940692 3.172765 10.364947 6.788751 16 C 4.705870 6.430173 1.304637 8.894602 5.979294 17 C 6.019017 8.034524 2.306626 7.760896 7.335304 18 C 5.233569 7.363960 1.378587 6.863107 6.539274 19 C 8.245616 10.389553 6.487468 1.163013 9.101142 20 C 5.623009 7.863526 2.462835 5.393642 6.844608 21 C 6.532191 8.787274 3.732539 4.832382 7.708872 22 C 7.258697 9.510346 4.877773 3.510083 8.326678 23 C 7.189258 9.399145 5.090238 2.592327 8.164222 24 C 6.370152 8.537798 4.251958 3.511639 7.347929 25 C 5.535997 7.732273 2.870936 4.834363 6.648133 26 C 4.037249 4.386129 4.430074 11.353615 4.670797 27 C 4.414882 4.498181 5.186818 11.521173 4.799497 28 C 5.503853 5.081555 6.536377 12.835303 5.652958 29 C 6.196279 5.542019 7.211426 13.926229 6.328012 30 C 5.934069 5.447005 6.692510 13.798056 6.230416 31 C 4.923367 4.889160 5.367316 12.578112 5.451624 32 H 2.100731 2.150797 6.350323 9.650666 1.081825 33 H 3.232730 2.148603 6.165631 12.289084 3.146427 34 H 3.241761 5.025676 1.920199 8.168916 4.381442 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887765 8.923061 3.350449 7.716745 8.187727 37 H 6.896491 9.106740 4.073181 5.635864 8.097501 38 H 8.087413 10.319554 5.836202 3.491699 9.123159 39 H 6.634081 8.687551 4.891992 3.494971 7.491763 40 H 5.129348 7.219061 2.524410 5.648661 6.218953 41 H 4.202759 4.560322 4.929563 10.713063 4.599592 42 H 7.145098 6.270094 8.284602 14.927877 7.155430 43 H 6.730297 6.118315 7.453595 14.711009 6.999415 44 H 3.259957 3.959145 4.090243 10.984716 4.117629 45 H 2.517238 4.185974 2.765742 9.229125 3.746817 46 H 5.642991 6.971455 2.991178 9.638876 6.673582 47 H 6.639224 7.929340 3.469878 10.543125 7.748051 48 H 6.090165 6.953726 4.180075 11.327877 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522981 1.504239 2.481340 17 C 7.212313 4.789187 4.818859 3.915598 4.673360 18 C 6.673988 4.387659 4.272269 3.671221 4.347380 19 C 10.380638 8.974886 8.933162 8.921608 9.263525 20 C 7.389525 5.369207 5.285662 4.934194 5.478730 21 C 8.377041 6.411818 6.530865 6.146939 6.769665 22 C 9.257472 7.492603 7.598032 7.345314 7.885373 23 C 9.261809 7.685189 7.633258 7.544548 7.934301 24 C 8.377600 6.841142 6.601964 6.599744 6.872364 25 C 7.400258 5.641996 5.346221 5.237602 5.562125 26 C 3.316565 2.517995 1.524987 2.537873 2.998596 27 C 3.738421 3.586335 2.534189 3.623004 3.665289 28 C 4.405988 4.728159 3.809514 4.770663 4.657432 29 C 4.714833 5.088308 4.354032 5.125969 5.096025 30 C 4.381423 4.399277 3.851600 4.424444 4.636971 31 C 3.686110 3.113827 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639456 33 H 1.081077 2.860789 3.591896 4.875290 5.920101 34 H 4.387217 2.659585 1.923776 2.478442 3.075066 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130626 5.747298 5.878159 4.951789 5.672470 37 H 8.617696 6.563668 6.822163 6.313205 7.047743 38 H 10.093566 8.353490 8.559689 8.276411 8.864259 39 H 8.628645 7.298788 6.943579 7.075684 7.214178 40 H 6.852785 5.155107 4.629925 4.613451 4.790155 41 H 4.023690 3.825699 2.725091 3.862943 3.818325 42 H 5.547752 6.136480 5.437900 6.176760 6.059784 43 H 5.028738 5.080241 4.700942 5.099464 5.349544 44 H 2.723951 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176700 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944253 3.764506 2.453007 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297914 6.766872 27 C 4.873189 7.238630 6.555016 10.530685 7.372202 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579245 8.992234 8.555867 12.917000 9.551130 30 C 5.874659 8.222254 7.968544 12.737738 9.099772 31 C 4.533179 6.860411 6.616168 11.497043 7.771501 32 H 6.762821 7.931672 7.047681 8.894234 7.142138 33 H 5.733411 7.629113 7.224374 11.296842 8.087424 34 H 2.433858 4.184539 3.169450 7.105947 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829292 2.742228 2.729808 4.583454 2.163039 38 H 6.867091 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675855 3.408422 40 H 3.782715 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275430 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520283 8.783566 8.671076 13.632539 9.877079 44 H 3.385062 5.144567 5.013268 9.890830 6.134799 45 H 2.553285 3.924050 3.538628 8.137534 4.485988 46 H 2.767200 4.798651 4.189574 8.574610 5.085544 47 H 2.690894 4.482726 4.394986 9.433031 5.580778 48 H 3.436289 5.707282 5.403942 10.242497 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081601 9.037360 7.929033 6.717917 27 C 8.704117 9.612669 9.368724 8.147019 7.061718 28 C 10.087426 10.996189 10.727833 9.484148 8.423175 29 C 10.850232 11.858676 11.716588 10.527366 9.385011 30 C 10.333487 11.441873 11.462631 10.367929 9.136646 31 C 8.979493 10.111667 10.193812 9.151509 7.888625 32 H 7.913723 8.364063 8.099002 7.338860 6.830113 33 H 9.102874 10.067578 10.128229 9.226187 8.169185 34 H 5.111071 6.005547 5.852684 4.735864 3.543500 35 H 6.804322 8.074475 8.403944 7.546632 6.171401 36 H 2.932412 4.252805 5.275471 5.287847 4.290947 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255297 9.049234 8.674142 7.400711 6.416704 42 H 11.927483 12.924909 12.753909 11.544064 10.423576 43 H 11.064546 12.225135 12.328826 11.279843 10.015877 44 H 7.099234 8.258184 8.572053 7.795124 6.558484 45 H 5.426102 6.528203 6.829011 6.110346 4.919270 46 H 6.442524 7.429537 7.308344 6.150660 4.920414 47 H 6.778746 7.934588 8.089223 7.123607 5.811800 48 H 7.832751 8.935565 8.935743 7.822568 6.540418 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641967 5.633949 6.461281 7.226133 7.233148 33 H 3.159577 3.675731 4.089456 4.089970 3.621210 34 H 3.196342 3.611275 4.996482 5.879398 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342184 9.147973 10.518389 11.167570 10.526387 38 H 10.059774 10.636405 12.022199 12.855333 12.392434 39 H 8.152408 8.185657 9.468490 10.604074 10.586466 40 H 5.899031 6.126372 7.465015 8.475708 8.319279 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987093 4.052830 45 H 3.462660 4.491469 5.717443 6.140855 5.435488 46 H 3.324067 3.654135 4.734218 5.439199 5.222371 47 H 4.008189 4.727353 5.639128 5.959722 5.405590 48 H 2.666691 3.192150 3.927895 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012589 4.964661 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858161 8.734148 8.552670 5.226874 5.206687 37 H 9.148979 8.368014 9.279044 5.639157 6.817559 38 H 11.046151 9.117430 10.907637 7.028893 8.943163 39 H 9.447327 7.395240 9.501430 5.023907 8.084837 40 H 7.130738 6.469581 7.582238 2.759443 5.630026 41 H 3.369485 5.291253 4.230546 3.170954 4.522795 42 H 3.390732 8.010124 4.857154 6.933382 6.064862 43 H 2.136296 8.022626 4.128641 6.557717 4.576866 44 H 2.807662 5.154801 2.684979 3.642344 2.563057 45 H 4.106989 4.595870 3.790688 2.555955 3.020458 46 H 4.248093 7.417251 6.255343 2.653779 3.062839 47 H 4.428317 8.595656 6.840214 3.884644 2.513980 48 H 3.064999 7.890090 5.743617 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313137 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301827 4.959450 4.305411 0.000000 40 H 4.762710 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809945 10.094672 7.337679 5.436636 42 H 11.095403 12.250699 13.926898 11.579327 9.493995 43 H 9.730046 11.174311 13.144509 11.550553 9.240086 44 H 6.035826 7.110403 9.065763 8.310205 6.115973 45 H 4.829715 5.526732 7.346547 6.682398 4.607606 46 H 5.809675 6.878672 8.454965 6.376979 4.040936 47 H 5.372869 6.965422 8.864078 7.541872 5.154637 48 H 6.703384 8.112801 9.925001 8.087725 5.702611 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494975 6.393852 6.057146 4.767436 4.407279 47 H 4.896814 6.873349 5.984932 4.911370 4.822663 48 H 3.556671 5.131636 4.543202 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498950415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000003 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2210 1156. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 0.000000075 -0.000000121 2 9 0.000000212 0.000000670 0.000000416 3 9 0.000000105 0.000000815 0.000000158 4 8 0.000000040 0.000000073 -0.000000057 5 7 0.000000193 0.000000007 0.000000474 6 7 0.000000299 -0.000000291 0.000000466 7 7 0.000000327 -0.000000076 0.000000789 8 7 -0.000000180 -0.000000027 -0.000000254 9 7 -0.000000501 -0.000001434 -0.000000810 10 6 0.000000274 -0.000000225 0.000000572 11 6 0.000000442 0.000000142 0.000000664 12 6 0.000000154 0.000000023 0.000000374 13 6 0.000000069 0.000000293 0.000000114 14 6 0.000000008 0.000000320 -0.000000033 15 6 -0.000000106 0.000000500 -0.000000265 16 6 0.000000051 0.000000080 -0.000000134 17 6 -0.000000162 -0.000000200 -0.000000203 18 6 -0.000000172 -0.000000360 -0.000000269 19 6 -0.000000171 -0.000001388 -0.000000474 20 6 -0.000000203 -0.000000570 -0.000000324 21 6 -0.000000249 -0.000000749 -0.000000410 22 6 -0.000000344 -0.000000975 -0.000000487 23 6 -0.000000399 -0.000001000 -0.000000606 24 6 -0.000000326 -0.000000788 -0.000000665 25 6 -0.000000234 -0.000000587 -0.000000476 26 6 0.000000096 0.000000529 0.000000202 27 6 0.000000122 0.000000551 0.000000117 28 6 0.000000136 0.000000759 0.000000242 29 6 0.000000213 0.000000981 0.000000340 30 6 0.000000259 0.000000928 0.000000391 31 6 0.000000194 0.000000716 0.000000326 32 1 0.000000265 -0.000000431 0.000000618 33 1 0.000000370 0.000000301 0.000000709 34 1 -0.000000087 -0.000000020 -0.000000017 35 1 0.000000035 0.000000480 0.000000046 36 1 -0.000000129 -0.000000367 -0.000000274 37 1 -0.000000179 -0.000000758 -0.000000318 38 1 -0.000000280 -0.000001187 -0.000000460 39 1 -0.000000321 -0.000000852 -0.000000618 40 1 -0.000000249 -0.000000417 -0.000000452 41 1 0.000000036 0.000000414 0.000000037 42 1 0.000000250 0.000001134 0.000000416 43 1 0.000000290 0.000001076 0.000000518 44 1 0.000000209 0.000000250 0.000000395 45 1 0.000000114 -0.000000077 0.000000300 46 1 -0.000000171 0.000000404 -0.000000372 47 1 -0.000000166 0.000000562 -0.000000374 48 1 -0.000000072 0.000000697 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000036 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -4.09D-12 DEPred=-3.55D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.55008709D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26630 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56633 -0.00000 0.00000 0.00000 0.00000 -1.56633 D15 2.57043 -0.00000 0.00000 0.00000 0.00000 2.57044 D16 0.53113 0.00000 0.00000 0.00000 0.00000 0.53114 D17 1.54005 -0.00000 0.00000 0.00000 0.00000 1.54006 D18 -0.60637 0.00000 0.00000 0.00000 0.00000 -0.60637 D19 -2.64567 0.00000 0.00000 0.00000 0.00000 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 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0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.502988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964716 7.977469 6.695199 2 9 0 -2.003130 10.812765 2.790481 3 9 0 2.382342 9.359621 -0.049468 4 8 0 1.084528 8.430857 4.470819 5 7 0 1.112609 11.208238 5.094552 6 7 0 2.114117 10.936105 5.958486 7 7 0 2.699029 12.629228 4.575614 8 7 0 -0.487527 7.380560 6.491537 9 7 0 3.764021 4.202889 11.977350 10 6 0 3.038403 11.812938 5.606703 11 6 0 1.479353 12.215168 4.279703 12 6 0 -0.110892 10.438690 5.110345 13 6 0 -0.054231 9.196521 4.177880 14 6 0 -1.351266 8.341294 4.376552 15 6 0 -1.364426 7.115301 3.453923 16 6 0 -1.472842 7.893721 5.807507 17 6 0 -2.182965 7.278231 8.052159 18 6 0 -0.862867 7.032152 7.771472 19 6 0 2.980634 4.685568 11.266065 20 6 0 0.124827 6.437177 8.682566 21 6 0 -0.109506 6.367913 10.064138 22 6 0 0.820640 5.792467 10.914128 23 6 0 2.016763 5.277904 10.392549 24 6 0 2.266451 5.349240 9.015126 25 6 0 1.326677 5.924066 8.173671 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183173 9.291833 1.968386 28 6 0 1.294980 9.718863 0.653794 29 6 0 0.327566 10.500704 0.041344 30 6 0 -0.791198 10.863455 0.784794 31 6 0 -0.900688 10.436252 2.098347 32 1 0 3.989766 11.868485 6.118726 33 1 0 0.834737 12.611519 3.507626 34 1 0 0.911038 7.992848 5.326941 35 1 0 -2.211545 8.973724 4.140460 36 1 0 -2.733150 7.070306 8.958606 37 1 0 -1.019371 6.782834 10.485361 38 1 0 0.631903 5.746192 11.981249 39 1 0 3.191834 4.951980 8.611895 40 1 0 1.515535 5.972938 7.107174 41 1 0 1.958840 8.682250 2.414589 42 1 0 0.449151 10.815765 -0.988880 43 1 0 -1.580379 11.473003 0.358540 44 1 0 -0.939877 11.090007 4.828550 45 1 0 -0.258189 10.114528 6.141988 46 1 0 -0.481607 6.497544 3.633677 47 1 0 -2.257019 6.511267 3.636147 48 1 0 -1.367279 7.422571 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642177 4.246252 4.793738 0.000000 5 N 5.442841 3.895251 5.611644 2.846696 0.000000 6 N 5.923751 5.196460 6.217134 3.090223 1.350354 7 N 7.629516 5.347573 5.672918 4.499324 2.192085 8 N 2.556217 5.270190 7.411989 2.767269 4.377570 9 N 9.350106 12.702325 13.158468 9.022383 10.172404 10 C 7.206462 5.860761 6.200117 4.067719 2.082461 11 C 6.598672 4.038837 5.264148 3.809649 1.346250 12 C 4.088237 3.016997 5.831318 2.422687 1.445479 13 C 4.036571 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716198 3.810425 5.599017 2.960091 5.057618 16 C 1.738016 4.231368 7.163481 2.935199 4.263671 17 C 1.715054 6.341177 9.529458 4.983076 5.920574 18 C 2.543572 6.356375 8.781548 4.079586 5.339297 19 C 8.190032 11.585162 12.257488 7.987351 9.171821 20 C 3.983391 7.641377 9.480795 4.757583 6.050833 21 C 4.700281 8.732045 10.837188 6.080022 7.044082 22 C 6.074745 9.958450 11.634601 6.967565 7.955079 23 C 6.765588 10.226713 11.217387 6.773260 8.003444 24 C 6.297203 9.318027 9.912792 5.616407 7.143536 25 C 4.981807 7.997858 8.974268 4.478141 6.119581 26 C 5.266008 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162540 30 C 6.927191 2.343956 3.609552 4.798194 4.724127 31 C 5.606860 1.355062 4.068234 3.686641 3.691419 32 H 7.989816 6.935890 6.850170 4.793047 3.124562 33 H 6.787554 3.435594 5.061901 4.297450 2.136527 34 H 4.110211 4.783090 5.739215 0.977188 3.230073 35 H 2.843674 2.290841 6.229624 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046982 6.844213 37 H 4.424574 8.741814 11.366359 6.581571 7.293172 38 H 6.771750 10.820526 12.683022 7.988670 8.802932 39 H 7.122529 9.758346 9.752014 5.804466 7.472325 40 H 4.925497 7.378264 7.964829 3.630082 5.623288 41 H 6.562144 4.514155 2.590321 2.248489 3.778746 42 H 8.874428 4.505248 2.596165 5.991644 6.132076 43 H 7.368066 2.555185 4.509546 5.767774 5.454548 44 H 4.155988 2.315404 6.150320 3.361141 2.073026 45 H 3.492615 3.842519 6.773213 2.725884 2.042647 46 H 4.210573 4.652649 5.473504 2.625125 5.183273 47 H 3.465311 4.391185 6.574234 3.943024 5.961785 48 H 4.611169 3.470747 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432217 0.000000 9 N 9.180692 11.266015 7.633308 0.000000 10 C 1.321700 1.358179 5.732459 9.951106 0.000000 11 C 2.203915 1.321597 5.668709 11.343284 2.086470 12 C 2.432577 3.602784 3.376641 10.052657 3.471741 13 C 3.301280 4.418384 2.972956 10.017342 4.295529 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940695 3.172761 10.364937 6.788752 16 C 4.705866 6.430171 1.304637 8.894602 5.979291 17 C 6.019005 8.034513 2.306626 7.760895 7.335292 18 C 5.233564 7.363957 1.378587 6.863107 6.539269 19 C 8.245633 10.389570 6.487468 1.163013 9.101160 20 C 5.623010 7.863528 2.462835 5.393642 6.844609 21 C 6.532170 8.787254 3.732537 4.832383 7.708849 22 C 7.258683 9.510332 4.877772 3.510084 8.326662 23 C 7.189271 9.399158 5.090238 2.592328 8.164235 24 C 6.370189 8.537834 4.251959 3.511639 7.347969 25 C 5.536031 7.732306 2.870938 4.834363 6.648169 26 C 4.037251 4.386134 4.430075 11.353620 4.670801 27 C 4.414883 4.498184 5.186819 11.521176 4.799500 28 C 5.503855 5.081559 6.536378 12.835305 5.652962 29 C 6.196282 5.542026 7.211426 13.926232 6.328019 30 C 5.934073 5.447013 6.692510 13.798061 6.230423 31 C 4.923371 4.889167 5.367316 12.578117 5.451630 32 H 2.100731 2.150797 6.350324 9.650689 1.081825 33 H 3.232730 2.148603 6.165634 12.289101 3.146427 34 H 3.241761 5.025677 1.920198 8.168919 4.381443 35 H 5.086011 6.137248 3.322344 10.949205 6.145971 36 H 6.887751 8.923049 3.350449 7.716743 8.187712 37 H 6.896449 9.106697 4.073177 5.635866 8.097455 38 H 8.087387 10.319526 5.836199 3.491699 9.123129 39 H 6.634139 8.687609 4.891995 3.494971 7.491826 40 H 5.129407 7.219117 2.524414 5.648662 6.219015 41 H 4.202758 4.560322 4.929565 10.713064 4.599593 42 H 7.145102 6.270102 8.284602 14.927880 7.155438 43 H 6.730301 6.118325 7.453594 14.711013 6.999423 44 H 3.259957 3.959144 4.090249 10.984734 4.117629 45 H 2.517240 4.185974 2.765748 9.229144 3.746818 46 H 5.642990 6.971458 2.991173 9.638863 6.673583 47 H 6.639223 7.929342 3.469874 10.543111 7.748052 48 H 6.090166 6.953730 4.180071 11.327867 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969480 2.522980 1.504239 2.481340 17 C 7.212305 4.789181 4.818857 3.915599 4.673363 18 C 6.673986 4.387660 4.272269 3.671221 4.347378 19 C 10.380654 8.974900 8.933167 8.921607 9.263515 20 C 7.389528 5.369212 5.285663 4.934194 5.478725 21 C 8.377025 6.411808 6.530858 6.146936 6.769664 22 C 9.257461 7.492599 7.598028 7.345311 7.885370 23 C 9.261820 7.685200 7.633261 7.544547 7.934292 24 C 8.377632 6.841167 6.601975 6.599744 6.872351 25 C 7.400288 5.642021 5.346234 5.237603 5.562112 26 C 3.316568 2.517995 1.524987 2.537874 2.998597 27 C 3.738422 3.586334 2.534190 3.623005 3.665293 28 C 4.405990 4.728157 3.809514 4.770665 4.657435 29 C 4.714837 5.088307 4.354032 5.125969 5.096027 30 C 4.381429 4.399276 3.851600 4.424444 4.636971 31 C 3.686116 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591897 4.875292 5.920103 34 H 4.387218 2.659586 1.923776 2.478442 3.075064 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130616 5.747291 5.878157 4.951790 5.672474 37 H 8.617660 6.563644 6.822148 6.313201 7.047746 38 H 10.093544 8.353478 8.559680 8.276408 8.864258 39 H 8.628695 7.298824 6.943598 7.075686 7.214162 40 H 6.852834 5.155146 4.629948 4.613453 4.790136 41 H 4.023688 3.825698 2.725091 3.862946 3.818330 42 H 5.547757 6.136479 5.437900 6.176760 6.059785 43 H 5.028746 5.080241 4.700942 5.099462 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078975 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766872 27 C 4.873190 7.238630 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579245 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222253 7.968543 12.737741 9.099772 31 C 4.533177 6.860409 6.616168 11.497047 7.771501 32 H 6.762818 7.931659 7.047676 8.894253 7.142139 33 H 5.733411 7.629107 7.224374 11.296856 8.087428 34 H 2.433856 4.184536 3.169448 7.105949 3.781330 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829289 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934540 10.621398 43 H 6.520281 8.783564 8.671074 13.632543 9.877079 44 H 3.385063 5.144565 5.013272 9.890846 6.134807 45 H 2.553282 3.924041 3.538629 8.137552 4.485996 46 H 2.767200 4.798654 4.189571 8.574597 5.085537 47 H 2.690895 4.482731 4.394985 9.433018 5.580772 48 H 3.436289 5.707285 5.403940 10.242487 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039558 9.081596 9.037362 7.929043 6.717927 27 C 8.704109 9.612663 9.368725 8.147028 7.061728 28 C 10.087418 10.996183 10.727834 9.484156 8.423184 29 C 10.850225 11.858670 11.716589 10.527375 9.385019 30 C 10.333481 11.441869 11.462634 10.367938 9.136655 31 C 8.979487 10.111663 10.193815 9.151519 7.888634 32 H 7.913697 8.364045 8.099016 7.338904 6.830151 33 H 9.102860 10.067569 10.128241 9.226216 8.169212 34 H 5.111061 6.005539 5.852685 4.735874 3.543513 35 H 6.804320 8.074474 8.403945 7.546635 6.171403 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674143 7.400720 6.416715 42 H 11.927476 12.924903 12.753910 11.544072 10.423584 43 H 11.064539 12.225131 12.328828 11.279851 10.015885 44 H 7.099229 8.258184 8.572067 7.795149 6.558509 45 H 5.426094 6.528201 6.829027 6.110376 4.919300 46 H 6.442522 7.429532 7.308332 6.150643 4.920398 47 H 6.778748 7.934587 8.089212 7.123587 5.811781 48 H 7.832750 8.935561 8.935734 7.822556 6.540407 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641971 5.633953 6.461287 7.226141 7.233155 33 H 3.159579 3.675729 4.089455 4.089973 3.621216 34 H 3.196343 3.611276 4.996483 5.879399 5.636409 35 H 2.764714 4.042674 5.000779 5.057817 4.104749 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342169 9.147958 10.518374 11.167556 10.526373 38 H 10.059765 10.636395 12.022189 12.855324 12.392425 39 H 8.152425 8.185673 9.468505 10.604089 10.586482 40 H 5.899050 6.126391 7.465033 8.475724 8.319295 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987087 4.052826 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654139 4.734222 5.439201 5.222371 47 H 4.008190 4.727356 5.639131 5.959724 5.405589 48 H 2.666692 3.192154 3.927898 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490862 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012590 4.964661 0.000000 35 H 2.833296 7.123864 4.786844 3.481434 0.000000 36 H 7.858159 8.734131 8.552663 5.226870 5.206688 37 H 9.148965 8.367963 9.279013 5.639140 6.817555 38 H 11.046142 9.117395 10.907619 7.028882 8.943161 39 H 9.447343 7.395312 9.501474 5.023925 8.084841 40 H 7.130755 6.469647 7.582282 2.759471 5.630029 41 H 3.369485 5.291255 4.230543 3.170956 4.522797 42 H 3.390732 8.010133 4.857157 6.933383 6.064862 43 H 2.136295 8.022634 4.128649 6.557717 4.576864 44 H 2.807658 5.154800 2.684977 3.642345 2.563057 45 H 4.106987 4.595871 3.790688 2.555958 3.020455 46 H 4.248092 7.417253 6.255345 2.653777 3.062839 47 H 4.428316 8.595657 6.840217 3.884643 2.513980 48 H 3.064998 7.890093 5.743620 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305412 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809931 10.094661 7.337696 5.436658 42 H 11.095403 12.250685 13.926888 11.579342 9.494010 43 H 9.730044 11.174297 13.144501 11.550568 9.240101 44 H 6.035824 7.110384 9.065757 8.310241 6.116009 45 H 4.829706 5.526706 7.346537 6.682440 4.607652 46 H 5.809679 6.878674 8.454963 6.376957 4.040912 47 H 5.372875 6.965433 8.864081 7.541846 5.154608 48 H 6.703387 8.112802 9.925000 8.087709 5.702595 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987245 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494981 6.393854 6.057145 4.767436 4.407279 47 H 4.896819 6.873350 5.984930 4.911369 4.822661 48 H 3.556676 5.131637 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496025658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000007 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3466. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3144 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3466. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3052 2483. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000000067 -0.000000110 2 9 0.000000226 0.000000698 0.000000370 3 9 0.000000121 0.000000787 0.000000179 4 8 -0.000000053 0.000000170 0.000000062 5 7 0.000000261 -0.000000036 0.000000481 6 7 0.000000126 -0.000000223 0.000000479 7 7 0.000000388 -0.000000092 0.000000743 8 7 0.000000015 -0.000000220 -0.000000161 9 7 -0.000000345 -0.000001506 -0.000000670 10 6 0.000000325 -0.000000238 0.000000576 11 6 0.000000289 0.000000146 0.000000644 12 6 0.000000198 0.000000184 0.000000297 13 6 0.000000057 0.000000147 0.000000116 14 6 -0.000000025 0.000000382 -0.000000054 15 6 -0.000000129 0.000000537 -0.000000268 16 6 -0.000000245 0.000000151 -0.000000156 17 6 -0.000000107 -0.000000277 -0.000000299 18 6 -0.000000134 -0.000000254 -0.000000231 19 6 -0.000000578 -0.000001169 -0.000000842 20 6 -0.000000214 -0.000000538 -0.000000437 21 6 -0.000000201 -0.000000814 -0.000000370 22 6 -0.000000250 -0.000001042 -0.000000462 23 6 -0.000000254 -0.000001056 -0.000000550 24 6 -0.000000272 -0.000000833 -0.000000452 25 6 -0.000000287 -0.000000546 -0.000000441 26 6 0.000000144 0.000000500 0.000000196 27 6 0.000000071 0.000000545 0.000000161 28 6 0.000000150 0.000000795 0.000000186 29 6 0.000000223 0.000000946 0.000000369 30 6 0.000000217 0.000000946 0.000000428 31 6 0.000000194 0.000000707 0.000000337 32 1 0.000000304 -0.000000467 0.000000628 33 1 0.000000380 0.000000298 0.000000771 34 1 0.000000001 -0.000000034 -0.000000193 35 1 0.000000074 0.000000437 0.000000086 36 1 -0.000000181 -0.000000328 -0.000000296 37 1 -0.000000193 -0.000000789 -0.000000320 38 1 -0.000000301 -0.000001185 -0.000000522 39 1 -0.000000362 -0.000000793 -0.000000618 40 1 -0.000000227 -0.000000390 -0.000000445 41 1 0.000000036 0.000000381 0.000000047 42 1 0.000000248 0.000001148 0.000000403 43 1 0.000000308 0.000001084 0.000000505 44 1 0.000000244 0.000000208 0.000000514 45 1 0.000000163 -0.000000060 0.000000264 46 1 -0.000000152 0.000000383 -0.000000360 47 1 -0.000000160 0.000000548 -0.000000383 48 1 -0.000000080 0.000000693 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000031 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 1.64D-11 DEPred=-7.50D-12 R=-2.18D+00 Trust test=-2.18D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.48011632D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.508977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977462 6.695196 2 9 0 -2.003127 10.812774 2.790486 3 9 0 2.382336 9.359615 -0.049470 4 8 0 1.084526 8.430852 4.470817 5 7 0 1.112614 11.208233 5.094552 6 7 0 2.114124 10.936097 5.958482 7 7 0 2.699037 12.629218 4.575608 8 7 0 -0.487529 7.380559 6.491537 9 7 0 3.764026 4.202907 11.977355 10 6 0 3.038412 11.812928 5.606696 11 6 0 1.479358 12.215162 4.279701 12 6 0 -0.110887 10.438687 5.110348 13 6 0 -0.054232 9.196519 4.177880 14 6 0 -1.351268 8.341295 4.376552 15 6 0 -1.364433 7.115304 3.453921 16 6 0 -1.472845 7.893720 5.807506 17 6 0 -2.182969 7.278224 8.052156 18 6 0 -0.862870 7.032149 7.771470 19 6 0 2.980638 4.685582 11.266069 20 6 0 0.124825 6.437176 8.682566 21 6 0 -0.109517 6.367897 10.064135 22 6 0 0.820631 5.792455 10.914127 23 6 0 2.016765 5.277913 10.392551 24 6 0 2.266461 5.349264 9.015131 25 6 0 1.326685 5.924086 8.173675 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968385 28 6 0 1.294977 9.718860 0.653794 29 6 0 0.327566 10.500707 0.041346 30 6 0 -0.791197 10.863462 0.784798 31 6 0 -0.900687 10.436257 2.098350 32 1 0 3.989777 11.868472 6.118715 33 1 0 0.834741 12.611516 3.507627 34 1 0 0.911036 7.992841 5.326938 35 1 0 -2.211546 8.973728 4.140463 36 1 0 -2.733155 7.070297 8.958602 37 1 0 -1.019390 6.782801 10.485357 38 1 0 0.631887 5.746167 11.981246 39 1 0 3.191852 4.952021 8.611902 40 1 0 1.515550 5.972970 7.107180 41 1 0 1.958834 8.682242 2.414586 42 1 0 0.449151 10.815769 -0.988877 43 1 0 -1.580375 11.473014 0.358546 44 1 0 -0.939874 11.090005 4.828559 45 1 0 -0.258180 10.114523 6.141990 46 1 0 -0.481615 6.497545 3.633673 47 1 0 -2.257027 6.511271 3.636145 48 1 0 -1.367286 7.422575 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793736 0.000000 5 N 5.442849 3.895247 5.611644 2.846696 0.000000 6 N 5.923760 5.196457 6.217132 3.090223 1.350354 7 N 7.629524 5.347567 5.672914 4.499323 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702321 13.158466 9.022381 10.172391 10 C 7.206471 5.860756 6.200112 4.067718 2.082461 11 C 6.598678 4.038831 5.264147 3.809648 1.346250 12 C 4.088243 3.016997 5.831319 2.422687 1.445478 13 C 4.036573 2.887098 4.882004 1.403149 2.499763 14 C 2.848106 3.008111 5.879324 2.439262 3.847801 15 C 3.716194 3.810428 5.599014 2.960091 5.057618 16 C 1.738016 4.231370 7.163480 2.935199 4.263673 17 C 1.715054 6.341180 9.529457 4.983078 5.920580 18 C 2.543572 6.356376 8.781547 4.079587 5.339298 19 C 8.190032 11.585158 12.257486 7.987349 9.171810 20 C 3.983391 7.641377 9.480794 4.757583 6.050831 21 C 4.700281 8.732048 10.837192 6.080028 7.044091 22 C 6.074745 9.958452 11.634604 6.967570 7.955084 23 C 6.765589 10.226711 11.217386 6.773259 8.003435 24 C 6.297204 9.318021 9.912786 5.616399 7.143515 25 C 4.981808 7.997852 8.974262 4.478133 6.119562 26 C 5.266009 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840895 3.617635 2.352110 4.947474 5.162537 30 C 6.927193 2.343956 3.609552 4.798193 4.724124 31 C 5.606862 1.355061 4.068234 3.686640 3.691416 32 H 7.989826 6.935885 6.850163 4.793045 3.124562 33 H 6.787559 3.435587 5.061902 4.297450 2.136527 34 H 4.110214 4.783090 5.739212 0.977188 3.230074 35 H 2.843674 2.290844 6.229623 3.356775 4.117444 36 H 2.449403 7.251533 10.609174 6.046983 6.844219 37 H 4.424573 8.741823 11.366367 6.581582 7.293193 38 H 6.771749 10.820530 12.683028 7.988677 8.802944 39 H 7.122530 9.758336 9.752004 5.804454 7.472294 40 H 4.925499 7.378254 7.964818 3.630066 5.623256 41 H 6.562143 4.514155 2.590321 2.248487 3.778747 42 H 8.874429 4.505248 2.596166 5.991643 6.132073 43 H 7.368069 2.555185 4.509547 5.767774 5.454545 44 H 4.155991 2.315406 6.150325 3.361141 2.073026 45 H 3.492625 3.842522 6.773211 2.725881 2.042647 46 H 4.210570 4.652651 5.473500 2.625125 5.183273 47 H 3.465305 4.391188 6.574231 3.943024 5.961785 48 H 4.611166 3.470750 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432216 0.000000 9 N 9.180678 11.266001 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951091 0.000000 11 C 2.203915 1.321597 5.668708 11.343271 2.086470 12 C 2.432576 3.602784 3.376638 10.052646 3.471741 13 C 3.301280 4.418383 2.972955 10.017338 4.295528 14 C 4.609170 5.901769 2.478350 10.053093 5.730164 15 C 5.742094 6.940693 3.172763 10.364944 6.788752 16 C 4.705869 6.430173 1.304637 8.894602 5.979294 17 C 6.019013 8.034520 2.306626 7.760896 7.335300 18 C 5.233568 7.363960 1.378587 6.863107 6.539273 19 C 8.245621 10.389558 6.487468 1.163013 9.101148 20 C 5.623010 7.863527 2.462835 5.393642 6.844609 21 C 6.532184 8.787267 3.732538 4.832382 7.708864 22 C 7.258691 9.510340 4.877773 3.510083 8.326672 23 C 7.189263 9.399150 5.090238 2.592327 8.164226 24 C 6.370166 8.537811 4.251958 3.511639 7.347944 25 C 5.536009 7.732285 2.870937 4.834363 6.648146 26 C 4.037249 4.386130 4.430074 11.353616 4.670798 27 C 4.414881 4.498181 5.186818 11.521173 4.799497 28 C 5.503852 5.081554 6.536377 12.835302 5.652957 29 C 6.196278 5.542019 7.211426 13.926229 6.328012 30 C 5.934069 5.447005 6.692510 13.798057 6.230417 31 C 4.923368 4.889161 5.367316 12.578113 5.451625 32 H 2.100731 2.150797 6.350325 9.650674 1.081825 33 H 3.232730 2.148603 6.165632 12.289089 3.146427 34 H 3.241763 5.025677 1.920199 8.168916 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887760 8.923057 3.350449 7.716745 8.187722 37 H 6.896476 9.106724 4.073180 5.635865 8.097485 38 H 8.087403 10.319543 5.836201 3.491699 9.123148 39 H 6.634102 8.687572 4.891993 3.494971 7.491786 40 H 5.129370 7.219082 2.524411 5.648661 6.218976 41 H 4.202758 4.560322 4.929563 10.713062 4.599592 42 H 7.145098 6.270094 8.284602 14.927877 7.155430 43 H 6.730297 6.118316 7.453595 14.711009 6.999415 44 H 3.259957 3.959145 4.090244 10.984720 4.117629 45 H 2.517238 4.185974 2.765744 9.229129 3.746817 46 H 5.642991 6.971456 2.991176 9.638872 6.673582 47 H 6.639224 7.929340 3.469877 10.543121 7.748052 48 H 6.090165 6.953727 4.180073 11.327874 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212310 4.789184 4.818858 3.915598 4.673362 18 C 6.673987 4.387659 4.272269 3.671221 4.347380 19 C 10.380643 8.974890 8.933163 8.921608 9.263522 20 C 7.389526 5.369208 5.285662 4.934194 5.478729 21 C 8.377035 6.411813 6.530862 6.146938 6.769665 22 C 9.257467 7.492600 7.598030 7.345313 7.885373 23 C 9.261812 7.685191 7.633258 7.544548 7.934298 24 C 8.377611 6.841150 6.601967 6.599744 6.872360 25 C 7.400269 5.642004 5.346225 5.237602 5.562121 26 C 3.316565 2.517995 1.524987 2.537873 2.998597 27 C 3.738421 3.586335 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125969 5.096026 30 C 4.381423 4.399277 3.851600 4.424444 4.636972 31 C 3.686111 3.113827 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221129 6.633466 7.639456 33 H 1.081077 2.860789 3.591896 4.875290 5.920101 34 H 4.387219 2.659586 1.923777 2.478442 3.075065 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130622 5.747294 5.878158 4.951790 5.672472 37 H 8.617683 6.563658 6.822157 6.313204 7.047744 38 H 10.093557 8.353484 8.559685 8.276410 8.864259 39 H 8.628663 7.298800 6.943585 7.075685 7.214173 40 H 6.852803 5.155120 4.629933 4.613452 4.790149 41 H 4.023689 3.825699 2.725091 3.862943 3.818326 42 H 5.547752 6.136479 5.437900 6.176760 6.059785 43 H 5.028739 5.080241 4.700942 5.099464 5.349544 44 H 2.723950 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176700 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764506 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758514 10.297914 6.766871 27 C 4.873189 7.238630 6.555016 10.530685 7.372202 28 C 6.128029 8.531623 7.907973 11.865738 8.752137 29 C 6.579246 8.992234 8.555867 12.917000 9.551130 30 C 5.874659 8.222254 7.968544 12.737738 9.099772 31 C 4.533178 6.860411 6.616168 11.497044 7.771501 32 H 6.762821 7.931668 7.047680 8.894241 7.142140 33 H 5.733411 7.629110 7.224374 11.296846 8.087425 34 H 2.433857 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829291 2.742230 2.729808 4.583454 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675855 3.408422 40 H 3.782715 4.034317 2.687010 4.593496 2.152080 41 H 4.889795 7.134984 6.275430 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520283 8.783566 8.671075 13.632539 9.877079 44 H 3.385061 5.144564 5.013268 9.890833 6.134800 45 H 2.553284 3.924046 3.538628 8.137538 4.485989 46 H 2.767200 4.798652 4.189573 8.574606 5.085542 47 H 2.690895 4.482728 4.394986 9.433027 5.580777 48 H 3.436289 5.707284 5.403941 10.242494 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081599 9.037360 7.929036 6.717920 27 C 8.704114 9.612666 9.368723 8.147022 7.061722 28 C 10.087423 10.996186 10.727833 9.484150 8.423178 29 C 10.850229 11.858673 11.716588 10.527369 9.385014 30 C 10.333484 11.441871 11.462632 10.367932 9.136649 31 C 8.979491 10.111665 10.193813 9.151512 7.888628 32 H 7.913714 8.364057 8.099007 7.338876 6.830128 33 H 9.102868 10.067574 10.128233 9.226197 8.169194 34 H 5.111068 6.005544 5.852684 4.735867 3.543505 35 H 6.804321 8.074474 8.403944 7.546633 6.171402 36 H 2.932413 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255293 9.049230 8.674142 7.400714 6.416708 42 H 11.927480 12.924906 12.753908 11.544066 10.423579 43 H 11.064543 12.225133 12.328826 11.279846 10.015880 44 H 7.099230 8.258182 8.572056 7.795131 6.558492 45 H 5.426098 6.528200 6.829015 6.110355 4.919279 46 H 6.442524 7.429536 7.308340 6.150655 4.920409 47 H 6.778747 7.934589 8.089220 7.123600 5.811794 48 H 7.832751 8.935564 8.935740 7.822564 6.540415 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641967 5.633949 6.461280 7.226133 7.233148 33 H 3.159577 3.675730 4.089455 4.089969 3.621210 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057817 4.104750 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342178 9.147967 10.518383 11.167564 10.526382 38 H 10.059770 10.636400 12.022194 12.855329 12.392430 39 H 8.152414 8.185662 9.468495 10.604079 10.586471 40 H 5.899037 6.126378 7.465021 8.475714 8.319285 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324068 3.654136 4.734219 5.439200 5.222371 47 H 4.008190 4.727354 5.639130 5.959723 5.405590 48 H 2.666691 3.192151 3.927896 4.235059 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490856 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012591 4.964662 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858160 8.734142 8.552667 5.226873 5.206687 37 H 9.148974 8.367996 9.279032 5.639151 6.817557 38 H 11.046147 9.117418 10.907629 7.028889 8.943162 39 H 9.447332 7.395266 9.501446 5.023913 8.084838 40 H 7.130744 6.469606 7.582254 2.759453 5.630027 41 H 3.369485 5.291253 4.230546 3.170953 4.522796 42 H 3.390732 8.010124 4.857153 6.933382 6.064862 43 H 2.136296 8.022626 4.128642 6.557717 4.576866 44 H 2.807662 5.154801 2.684979 3.642344 2.563057 45 H 4.106989 4.595870 3.790688 2.555956 3.020458 46 H 4.248093 7.417252 6.255343 2.653777 3.062839 47 H 4.428317 8.595657 6.840214 3.884644 2.513980 48 H 3.064999 7.890090 5.743617 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313142 0.000000 38 H 4.713088 2.457439 0.000000 39 H 6.301825 4.959450 4.305411 0.000000 40 H 4.762708 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809939 10.094667 7.337684 5.436643 42 H 11.095403 12.250694 13.926893 11.579332 9.494001 43 H 9.730045 11.174306 13.144506 11.550558 9.240092 44 H 6.035823 7.110394 9.065758 8.310217 6.115985 45 H 4.829711 5.526721 7.346541 6.682411 4.607621 46 H 5.809677 6.878673 8.454965 6.376972 4.040927 47 H 5.372872 6.965427 8.864080 7.541863 5.154627 48 H 6.703385 8.112802 9.925001 8.087720 5.702606 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531882 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494977 6.393853 6.057146 4.767436 4.407279 47 H 4.896816 6.873350 5.984932 4.911369 4.822663 48 H 3.556673 5.131637 4.543203 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498548773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000003 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2073 1017. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 0.000000088 -0.000000104 2 9 0.000000208 0.000000673 0.000000419 3 9 0.000000098 0.000000816 0.000000167 4 8 0.000000034 0.000000085 -0.000000038 5 7 0.000000326 0.000000009 0.000000562 6 7 0.000000172 -0.000000233 0.000000344 7 7 0.000000398 0.000000033 0.000000715 8 7 -0.000000186 -0.000000041 -0.000000198 9 7 -0.000000479 -0.000001448 -0.000000790 10 6 0.000000251 -0.000000348 0.000000674 11 6 0.000000296 0.000000018 0.000000686 12 6 0.000000237 0.000000101 0.000000382 13 6 0.000000067 0.000000255 0.000000122 14 6 0.000000004 0.000000312 -0.000000061 15 6 -0.000000105 0.000000513 -0.000000261 16 6 0.000000094 0.000000051 -0.000000084 17 6 -0.000000134 -0.000000213 -0.000000192 18 6 -0.000000144 -0.000000335 -0.000000373 19 6 -0.000000321 -0.000001295 -0.000000607 20 6 -0.000000218 -0.000000562 -0.000000332 21 6 -0.000000255 -0.000000747 -0.000000415 22 6 -0.000000248 -0.000001016 -0.000000509 23 6 -0.000000327 -0.000001041 -0.000000565 24 6 -0.000000329 -0.000000807 -0.000000541 25 6 -0.000000244 -0.000000578 -0.000000484 26 6 0.000000075 0.000000531 0.000000197 27 6 0.000000126 0.000000548 0.000000119 28 6 0.000000143 0.000000766 0.000000213 29 6 0.000000206 0.000000976 0.000000355 30 6 0.000000257 0.000000923 0.000000411 31 6 0.000000207 0.000000721 0.000000287 32 1 0.000000304 -0.000000416 0.000000626 33 1 0.000000375 0.000000324 0.000000701 34 1 -0.000000095 -0.000000015 -0.000000027 35 1 0.000000033 0.000000484 0.000000046 36 1 -0.000000142 -0.000000361 -0.000000280 37 1 -0.000000180 -0.000000762 -0.000000318 38 1 -0.000000292 -0.000001180 -0.000000468 39 1 -0.000000337 -0.000000842 -0.000000626 40 1 -0.000000250 -0.000000420 -0.000000441 41 1 0.000000036 0.000000411 0.000000042 42 1 0.000000250 0.000001135 0.000000416 43 1 0.000000298 0.000001072 0.000000517 44 1 0.000000201 0.000000243 0.000000404 45 1 0.000000112 -0.000000084 0.000000271 46 1 -0.000000171 0.000000404 -0.000000371 47 1 -0.000000170 0.000000556 -0.000000376 48 1 -0.000000073 0.000000695 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000032 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -9.09D-12 DEPred=-3.51D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.20345491D-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= 2.25815735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26630 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 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-1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11130 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 -0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 -0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80829 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 D66 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-0.00000 0.01256 D103 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.821946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964715 7.977471 6.695199 2 9 0 -2.003132 10.812762 2.790479 3 9 0 2.382345 9.359625 -0.049466 4 8 0 1.084528 8.430858 4.470820 5 7 0 1.112607 11.208239 5.094554 6 7 0 2.114113 10.936107 5.958490 7 7 0 2.699027 12.629229 4.575617 8 7 0 -0.487527 7.380559 6.491536 9 7 0 3.764021 4.202886 11.977348 10 6 0 3.038399 11.812940 5.606708 11 6 0 1.479352 12.215168 4.279704 12 6 0 -0.110894 10.438690 5.110344 13 6 0 -0.054232 9.196521 4.177880 14 6 0 -1.351266 8.341293 4.376551 15 6 0 -1.364424 7.115300 3.453923 16 6 0 -1.472842 7.893720 5.807506 17 6 0 -2.182964 7.278234 8.052160 18 6 0 -0.862866 7.032153 7.771471 19 6 0 2.980634 4.685566 11.266063 20 6 0 0.124827 6.437177 8.682565 21 6 0 -0.109500 6.367923 10.064138 22 6 0 0.820646 5.792475 10.914128 23 6 0 2.016764 5.277903 10.392547 24 6 0 2.266446 5.349229 9.015123 25 6 0 1.326673 5.924056 8.173668 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183174 9.291835 1.968387 28 6 0 1.294982 9.718865 0.653795 29 6 0 0.327568 10.500705 0.041344 30 6 0 -0.791198 10.863454 0.784793 31 6 0 -0.900689 10.436251 2.098345 32 1 0 3.989761 11.868488 6.118733 33 1 0 0.834737 12.611519 3.507626 34 1 0 0.911038 7.992848 5.326942 35 1 0 -2.211546 8.973722 4.140459 36 1 0 -2.733147 7.070309 8.958607 37 1 0 -1.019361 6.782852 10.485363 38 1 0 0.631912 5.746208 11.981250 39 1 0 3.191825 4.951961 8.611891 40 1 0 1.515527 5.972921 7.107171 41 1 0 1.958842 8.682254 2.414591 42 1 0 0.449153 10.815766 -0.988879 43 1 0 -1.580379 11.473001 0.358538 44 1 0 -0.939880 11.090007 4.828548 45 1 0 -0.258193 10.114529 6.141987 46 1 0 -0.481604 6.497544 3.633677 47 1 0 -2.257017 6.511264 3.636146 48 1 0 -1.367277 7.422569 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920403 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642176 4.246252 4.793738 0.000000 5 N 5.442837 3.895252 5.611644 2.846695 0.000000 6 N 5.923745 5.196462 6.217135 3.090222 1.350354 7 N 7.629512 5.347576 5.672917 4.499323 2.192085 8 N 2.556217 5.270190 7.411988 2.767269 4.377570 9 N 9.350106 12.702326 13.158466 9.022383 10.172405 10 C 7.206457 5.860763 6.200118 4.067718 2.082461 11 C 6.598668 4.038840 5.264146 3.809647 1.346250 12 C 4.088234 3.016997 5.831317 2.422687 1.445478 13 C 4.036569 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716200 3.810425 5.599019 2.960091 5.057618 16 C 1.738016 4.231368 7.163482 2.935198 4.263670 17 C 1.715054 6.341176 9.529458 4.983075 5.920570 18 C 2.543572 6.356375 8.781548 4.079585 5.339295 19 C 8.190032 11.585163 12.257487 7.987350 9.171822 20 C 3.983391 7.641377 9.480794 4.757582 6.050832 21 C 4.700282 8.732042 10.837184 6.080018 7.044074 22 C 6.074745 9.958448 11.634598 6.967562 7.955073 23 C 6.765588 10.226714 11.217386 6.773259 8.003444 24 C 6.297202 9.318031 9.912794 5.616410 7.143543 25 C 4.981807 7.997861 8.974270 4.478145 6.119588 26 C 5.266007 2.375624 3.626511 2.358306 3.022821 27 C 6.424585 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840895 3.617635 2.352110 4.947475 5.162540 30 C 6.927191 2.343956 3.609552 4.798194 4.724128 31 C 5.606859 1.355062 4.068234 3.686641 3.691421 32 H 7.989810 6.935892 6.850171 4.793046 3.124562 33 H 6.787552 3.435597 5.061897 4.297448 2.136527 34 H 4.110210 4.783090 5.739214 0.977188 3.230073 35 H 2.843674 2.290841 6.229625 3.356775 4.117445 36 H 2.449404 7.251530 10.609176 6.046980 6.844208 37 H 4.424574 8.741809 11.366353 6.581565 7.293158 38 H 6.771750 10.820523 12.683017 7.988665 8.802922 39 H 7.122528 9.758351 9.752018 5.804472 7.472337 40 H 4.925496 7.378269 7.964834 3.630091 5.623302 41 H 6.562144 4.514155 2.590321 2.248489 3.778745 42 H 8.874429 4.505248 2.596165 5.991644 6.132076 43 H 7.368065 2.555185 4.509546 5.767774 5.454550 44 H 4.155987 2.315405 6.150319 3.361140 2.073026 45 H 3.492610 3.842519 6.773212 2.725884 2.042647 46 H 4.210575 4.652649 5.473505 2.625125 5.183272 47 H 3.465315 4.391184 6.574236 3.943024 5.961785 48 H 4.611171 3.470746 4.882393 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432216 0.000000 9 N 9.180692 11.266014 7.633308 0.000000 10 C 1.321700 1.358179 5.732458 9.951105 0.000000 11 C 2.203915 1.321597 5.668709 11.343284 2.086470 12 C 2.432576 3.602784 3.376642 10.052659 3.471741 13 C 3.301280 4.418384 2.972956 10.017342 4.295529 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940695 3.172760 10.364935 6.788752 16 C 4.705864 6.430170 1.304637 8.894601 5.979289 17 C 6.018999 8.034508 2.306626 7.760895 7.335286 18 C 5.233561 7.363954 1.378586 6.863107 6.539265 19 C 8.245633 10.389569 6.487468 1.163013 9.101159 20 C 5.623008 7.863526 2.462835 5.393642 6.844606 21 C 6.532160 8.787243 3.732536 4.832383 7.708837 22 C 7.258674 9.510323 4.877771 3.510083 8.326652 23 C 7.189271 9.399157 5.090238 2.592328 8.164233 24 C 6.370197 8.537841 4.251959 3.511639 7.347977 25 C 5.536039 7.732314 2.870939 4.834363 6.648176 26 C 4.037252 4.386135 4.430075 11.353619 4.670802 27 C 4.414884 4.498184 5.186819 11.521175 4.799501 28 C 5.503856 5.081560 6.536378 12.835304 5.652964 29 C 6.196284 5.542028 7.211426 13.926231 6.328021 30 C 5.934075 5.447016 6.692510 13.798060 6.230426 31 C 4.923372 4.889170 5.367316 12.578118 5.451632 32 H 2.100731 2.150797 6.350323 9.650688 1.081825 33 H 3.232730 2.148603 6.165635 12.289101 3.146427 34 H 3.241761 5.025676 1.920198 8.168918 4.381442 35 H 5.086011 6.137248 3.322344 10.949205 6.145971 36 H 6.887744 8.923043 3.350449 7.716742 8.187705 37 H 6.896431 9.106680 4.073175 5.635866 8.097436 38 H 8.087373 10.319512 5.836198 3.491699 9.123113 39 H 6.634154 8.687623 4.891996 3.494971 7.491842 40 H 5.129424 7.219132 2.524415 5.648661 6.219031 41 H 4.202759 4.560320 4.929565 10.713063 4.599593 42 H 7.145104 6.270104 8.284602 14.927879 7.155440 43 H 6.730303 6.118328 7.453594 14.711013 6.999426 44 H 3.259957 3.959144 4.090251 10.984737 4.117629 45 H 2.517239 4.185974 2.765750 9.229147 3.746817 46 H 5.642990 6.971458 2.991171 9.638860 6.673583 47 H 6.639223 7.929342 3.469873 10.543109 7.748052 48 H 6.090166 6.953731 4.180070 11.327865 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969480 2.522980 1.504239 2.481340 17 C 7.212302 4.789179 4.818855 3.915599 4.673365 18 C 6.673984 4.387659 4.272268 3.671221 4.347378 19 C 10.380654 8.974902 8.933167 8.921607 9.263513 20 C 7.389527 5.369212 5.285663 4.934193 5.478725 21 C 8.377017 6.411804 6.530855 6.146935 6.769664 22 C 9.257454 7.492596 7.598025 7.345310 7.885370 23 C 9.261820 7.685201 7.633261 7.544547 7.934291 24 C 8.377639 6.841174 6.601979 6.599745 6.872348 25 C 7.400295 5.642028 5.346237 5.237603 5.562110 26 C 3.316568 2.517995 1.524988 2.537874 2.998597 27 C 3.738421 3.586333 2.534190 3.623006 3.665294 28 C 4.405989 4.728157 3.809514 4.770665 4.657436 29 C 4.714838 5.088306 4.354032 5.125970 5.096028 30 C 4.381431 4.399276 3.851600 4.424444 4.636971 31 C 3.686118 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591897 4.875292 5.920103 34 H 4.387217 2.659587 1.923777 2.478441 3.075064 35 H 4.914172 2.738530 2.169111 1.093521 2.154688 36 H 8.130612 5.747289 5.878156 4.951790 5.672475 37 H 8.617646 6.563634 6.822141 6.313199 7.047747 38 H 10.093533 8.353472 8.559675 8.276406 8.864259 39 H 8.628707 7.298834 6.943603 7.075687 7.214158 40 H 6.852848 5.155158 4.629955 4.613455 4.790132 41 H 4.023686 3.825698 2.725091 3.862946 3.818331 42 H 5.547757 6.136479 5.437900 6.176761 6.059786 43 H 5.028748 5.080241 4.700942 5.099462 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730556 4.176699 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880958 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207345 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763789 2.486709 3.719187 1.402391 26 C 3.865349 6.248256 5.758513 10.297917 6.766872 27 C 4.873190 7.238630 6.555016 10.530687 7.372202 28 C 6.128029 8.531623 7.907973 11.865739 8.752137 29 C 6.579246 8.992233 8.555867 12.917002 9.551130 30 C 5.874658 8.222252 7.968543 12.737741 9.099772 31 C 4.533177 6.860409 6.616167 11.497047 7.771501 32 H 6.762815 7.931652 7.047671 8.894252 7.142135 33 H 5.733411 7.629105 7.224373 11.296856 8.087427 34 H 2.433855 4.184535 3.169447 7.105949 3.781329 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607470 2.940251 37 H 4.829287 2.742235 2.729808 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408422 40 H 3.782717 4.034312 2.687009 4.593497 2.152080 41 H 4.889797 7.134984 6.275431 9.765559 6.905902 42 H 7.643512 10.058954 9.632282 13.934539 10.621397 43 H 6.520281 8.783564 8.671074 13.632543 9.877079 44 H 3.385064 5.144564 5.013273 9.890849 6.134809 45 H 2.553281 3.924038 3.538629 8.137555 4.485997 46 H 2.767200 4.798655 4.189571 8.574595 5.085536 47 H 2.690895 4.482734 4.394985 9.433016 5.580772 48 H 3.436289 5.707286 5.403940 10.242486 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039555 9.081593 9.037362 7.929045 6.717930 27 C 8.704106 9.612660 9.368724 8.147031 7.061731 28 C 10.087415 10.996180 10.727833 9.484158 8.423187 29 C 10.850222 11.858667 11.716589 10.527377 9.385022 30 C 10.333478 11.441866 11.462634 10.367941 9.136658 31 C 8.979484 10.111660 10.193815 9.151522 7.888637 32 H 7.913683 8.364032 8.099013 7.338912 6.830159 33 H 9.102853 10.067564 10.128241 9.226222 8.169218 34 H 5.111058 6.005536 5.852685 4.735877 3.543516 35 H 6.804319 8.074473 8.403945 7.546636 6.171404 36 H 2.932417 4.252807 5.275468 5.287840 4.290940 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255286 9.049223 8.674142 7.400723 6.416718 42 H 11.927473 12.924900 12.753909 11.544074 10.423586 43 H 11.064537 12.225129 12.328828 11.279854 10.015888 44 H 7.099226 8.258182 8.572069 7.795156 6.558516 45 H 5.426089 6.528199 6.829029 6.110384 4.919308 46 H 6.442522 7.429532 7.308330 6.150640 4.920394 47 H 6.778750 7.934588 8.089211 7.123583 5.811777 48 H 7.832750 8.935561 8.935733 7.822553 6.540405 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641973 5.633954 6.461289 7.226143 7.233158 33 H 3.159579 3.675727 4.089452 4.089972 3.621217 34 H 3.196343 3.611276 4.996483 5.879398 5.636408 35 H 2.764715 4.042674 5.000780 5.057818 4.104750 36 H 7.302339 8.314802 9.602634 10.032605 9.217936 37 H 8.342163 9.147952 10.518369 11.167550 10.526368 38 H 10.059760 10.636390 12.022184 12.855319 12.392421 39 H 8.152430 8.185678 9.468509 10.604094 10.586486 40 H 5.899056 6.126397 7.465038 8.475729 8.319300 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740681 3.990151 4.929828 4.987086 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654140 4.734223 5.439201 5.222371 47 H 4.008190 4.727357 5.639133 5.959725 5.405589 48 H 2.666692 3.192155 3.927899 4.235061 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490864 0.000000 33 H 3.119225 4.162229 0.000000 34 H 4.435809 5.012590 4.964660 0.000000 35 H 2.833296 7.123864 4.786845 3.481434 0.000000 36 H 7.858159 8.734123 8.552661 5.226869 5.206688 37 H 9.148960 8.367942 9.279001 5.639134 6.817552 38 H 11.046139 9.117377 10.907610 7.028878 8.943160 39 H 9.447348 7.395328 9.501485 5.023931 8.084843 40 H 7.130760 6.469664 7.582294 2.759480 5.630031 41 H 3.369485 5.291256 4.230539 3.170956 4.522798 42 H 3.390732 8.010136 4.857155 6.933383 6.064863 43 H 2.136295 8.022638 4.128651 6.557717 4.576865 44 H 2.807658 5.154800 2.684977 3.642346 2.563057 45 H 4.106987 4.595870 3.790688 2.555959 3.020454 46 H 4.248092 7.417253 6.255344 2.653777 3.062839 47 H 4.428316 8.595657 6.840217 3.884643 2.513980 48 H 3.064998 7.890093 5.743620 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313154 0.000000 38 H 4.713093 2.457440 0.000000 39 H 6.301818 4.959450 4.305411 0.000000 40 H 4.762700 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809925 10.094656 7.337701 5.436664 42 H 11.095403 12.250680 13.926883 11.579346 9.494015 43 H 9.730044 11.174293 13.144498 11.550572 9.240106 44 H 6.035823 7.110376 9.065752 8.310251 6.116021 45 H 4.829702 5.526696 7.346531 6.682452 4.607665 46 H 5.809680 6.878676 8.454963 6.376952 4.040906 47 H 5.372878 6.965437 8.864084 7.541839 5.154600 48 H 6.703389 8.112803 9.925000 8.087706 5.702592 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475159 5.987244 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494983 6.393855 6.057145 4.767436 4.407279 47 H 4.896821 6.873351 5.984929 4.911370 4.822660 48 H 3.556677 5.131638 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496552627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000008 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3123 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1281 221. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000102 0.000000035 -0.000000120 2 9 0.000000244 0.000000696 0.000000367 3 9 0.000000122 0.000000781 0.000000172 4 8 -0.000000041 0.000000169 0.000000016 5 7 0.000000058 -0.000000002 0.000000375 6 7 0.000000285 -0.000000309 0.000000657 7 7 0.000000288 -0.000000237 0.000000834 8 7 0.000000059 -0.000000195 -0.000000258 9 7 -0.000000362 -0.000001501 -0.000000683 10 6 0.000000364 -0.000000070 0.000000419 11 6 0.000000503 0.000000294 0.000000607 12 6 0.000000090 0.000000104 0.000000245 13 6 0.000000069 0.000000187 0.000000114 14 6 -0.000000017 0.000000348 -0.000000015 15 6 -0.000000123 0.000000533 -0.000000259 16 6 -0.000000390 0.000000234 -0.000000244 17 6 -0.000000139 -0.000000250 -0.000000336 18 6 -0.000000207 -0.000000305 -0.000000033 19 6 -0.000000482 -0.000001222 -0.000000761 20 6 -0.000000187 -0.000000544 -0.000000448 21 6 -0.000000184 -0.000000831 -0.000000331 22 6 -0.000000323 -0.000001011 -0.000000454 23 6 -0.000000295 -0.000001030 -0.000000558 24 6 -0.000000271 -0.000000814 -0.000000536 25 6 -0.000000256 -0.000000561 -0.000000424 26 6 0.000000166 0.000000497 0.000000191 27 6 0.000000070 0.000000543 0.000000160 28 6 0.000000136 0.000000795 0.000000195 29 6 0.000000239 0.000000939 0.000000362 30 6 0.000000219 0.000000950 0.000000422 31 6 0.000000163 0.000000714 0.000000363 32 1 0.000000255 -0.000000491 0.000000617 33 1 0.000000378 0.000000272 0.000000803 34 1 0.000000001 -0.000000050 -0.000000156 35 1 0.000000085 0.000000439 0.000000089 36 1 -0.000000174 -0.000000337 -0.000000295 37 1 -0.000000208 -0.000000804 -0.000000322 38 1 -0.000000304 -0.000001202 -0.000000531 39 1 -0.000000347 -0.000000778 -0.000000615 40 1 -0.000000215 -0.000000374 -0.000000467 41 1 0.000000030 0.000000379 0.000000045 42 1 0.000000248 0.000001149 0.000000404 43 1 0.000000305 0.000001091 0.000000504 44 1 0.000000270 0.000000203 0.000000523 45 1 0.000000168 -0.000000062 0.000000315 46 1 -0.000000157 0.000000385 -0.000000364 47 1 -0.000000156 0.000000550 -0.000000385 48 1 -0.000000080 0.000000695 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000049 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 9.09D-12 DEPred=-6.82D-12 R=-1.33D+00 Trust test=-1.33D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.70514108D-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= 2.25815739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 -0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00000 0.00000 -1.56633 D15 2.57044 0.00000 0.00000 -0.00000 -0.00000 2.57043 D16 0.53113 0.00000 0.00000 -0.00000 -0.00000 0.53113 D17 1.54006 0.00000 0.00000 -0.00000 -0.00000 1.54005 D18 -0.60637 -0.00000 0.00000 -0.00001 -0.00001 -0.60637 D19 -2.64567 -0.00000 0.00000 -0.00000 -0.00000 -2.64567 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 -0.00000 0.00000 0.00001 0.00001 0.91814 D31 3.03379 0.00000 0.00000 0.00001 0.00001 3.03379 D32 -1.13545 0.00000 0.00000 0.00001 0.00001 -1.13545 D33 3.04830 -0.00000 0.00000 0.00001 0.00001 3.04831 D34 -1.11924 0.00000 0.00000 0.00001 0.00001 -1.11923 D35 0.99471 0.00000 0.00000 0.00001 0.00001 0.99472 D36 -1.14767 0.00000 0.00000 0.00001 0.00001 -1.14766 D37 0.96798 0.00000 0.00000 0.00001 0.00001 0.96799 D38 3.08192 0.00000 0.00000 0.00001 0.00001 3.08193 D39 -1.05376 0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11130 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 -0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36132 0.00000 0.00000 0.00001 0.00001 2.36133 D64 -0.80829 0.00000 0.00000 0.00001 0.00001 -0.80828 D65 -1.77117 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34241 0.00000 0.00000 0.00001 0.00001 1.34242 D67 0.30102 0.00000 0.00000 0.00001 0.00001 0.30103 D68 -2.86858 0.00000 0.00000 0.00001 0.00001 -2.86857 D69 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 0.00000 0.00000 0.00000 0.00000 3.10316 D72 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D73 2.86902 0.00000 0.00000 0.00003 0.00003 2.86905 D74 -0.27417 0.00000 0.00000 0.00003 0.00003 -0.27413 D75 -0.28889 0.00000 0.00000 0.00003 0.00003 -0.28886 D76 2.85111 0.00000 0.00000 0.00003 0.00003 2.85115 D77 3.12941 0.00000 0.00000 0.00000 0.00000 3.12941 D78 -0.03135 0.00000 0.00000 0.00000 0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 0.00000 0.00000 -0.01061 D80 3.11181 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D82 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D83 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D84 3.14088 0.00000 0.00000 -0.00000 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0.01256 D103 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.489058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977461 6.695196 2 9 0 -2.003124 10.812779 2.790490 3 9 0 2.382332 9.359610 -0.049473 4 8 0 1.084525 8.430850 4.470816 5 7 0 1.112618 11.208232 5.094550 6 7 0 2.114130 10.936095 5.958477 7 7 0 2.699040 12.629216 4.575601 8 7 0 -0.487530 7.380560 6.491538 9 7 0 3.764027 4.202913 11.977358 10 6 0 3.038418 11.812925 5.606688 11 6 0 1.479360 12.215161 4.279699 12 6 0 -0.110884 10.438685 5.110349 13 6 0 -0.054232 9.196518 4.177881 14 6 0 -1.351269 8.341296 4.376553 15 6 0 -1.364436 7.115305 3.453922 16 6 0 -1.472846 7.893720 5.807507 17 6 0 -2.182971 7.278221 8.052156 18 6 0 -0.862871 7.032148 7.771471 19 6 0 2.980638 4.685587 11.266072 20 6 0 0.124823 6.437176 8.682567 21 6 0 -0.109524 6.367883 10.064135 22 6 0 0.820624 5.792443 10.914127 23 6 0 2.016765 5.277916 10.392553 24 6 0 2.266467 5.349280 9.015135 25 6 0 1.326691 5.924099 8.173678 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183167 9.291826 1.968384 28 6 0 1.294974 9.718858 0.653792 29 6 0 0.327564 10.500707 0.041346 30 6 0 -0.791196 10.863465 0.784800 31 6 0 -0.900686 10.436260 2.098352 32 1 0 3.989784 11.868467 6.118704 33 1 0 0.834740 12.611515 3.507627 34 1 0 0.911036 7.992839 5.326937 35 1 0 -2.211546 8.973730 4.140464 36 1 0 -2.733158 7.070294 8.958600 37 1 0 -1.019404 6.782775 10.485355 38 1 0 0.631874 5.746146 11.981244 39 1 0 3.191864 4.952047 8.611908 40 1 0 1.515561 5.972993 7.107184 41 1 0 1.958830 8.682237 2.414584 42 1 0 0.449149 10.815770 -0.988877 43 1 0 -1.580373 11.473019 0.358549 44 1 0 -0.939871 11.090004 4.828564 45 1 0 -0.258173 10.114521 6.141992 46 1 0 -0.481618 6.497545 3.633672 47 1 0 -2.257030 6.511274 3.636146 48 1 0 -1.367289 7.422577 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642179 4.246253 4.793736 0.000000 5 N 5.442853 3.895244 5.611644 2.846697 0.000000 6 N 5.923766 5.196454 6.217130 3.090223 1.350354 7 N 7.629528 5.347561 5.672912 4.499324 2.192085 8 N 2.556217 5.270190 7.411987 2.767270 4.377570 9 N 9.350107 12.702319 13.158467 9.022381 10.172389 10 C 7.206477 5.860751 6.200109 4.067718 2.082461 11 C 6.598681 4.038826 5.264148 3.809650 1.346250 12 C 4.088246 3.016996 5.831320 2.422687 1.445478 13 C 4.036574 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008112 5.879323 2.439262 3.847802 15 C 3.716192 3.810430 5.599012 2.960091 5.057618 16 C 1.738015 4.231370 7.163479 2.935200 4.263674 17 C 1.715053 6.341180 9.529457 4.983079 5.920584 18 C 2.543572 6.356376 8.781548 4.079589 5.339301 19 C 8.190033 11.585157 12.257488 7.987349 9.171809 20 C 3.983391 7.641376 9.480795 4.757584 6.050833 21 C 4.700280 8.732052 10.837196 6.080033 7.044102 22 C 6.074744 9.958454 11.634609 6.967574 7.955093 23 C 6.765589 10.226709 11.217387 6.773259 8.003435 24 C 6.297205 9.318017 9.912784 5.616395 7.143505 25 C 4.981809 7.997848 8.974259 4.478128 6.119552 26 C 5.266009 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840895 3.617635 2.352110 4.947474 5.162535 30 C 6.927194 2.343956 3.609552 4.798193 4.724121 31 C 5.606863 1.355061 4.068234 3.686640 3.691414 32 H 7.989833 6.935881 6.850159 4.793045 3.124562 33 H 6.787560 3.435580 5.061906 4.297452 2.136527 34 H 4.110215 4.783090 5.739212 0.977187 3.230076 35 H 2.843674 2.290845 6.229622 3.356775 4.117444 36 H 2.449402 7.251533 10.609174 6.046985 6.844224 37 H 4.424572 8.741829 11.366374 6.581591 7.293213 38 H 6.771748 10.820534 12.683035 7.988683 8.802957 39 H 7.122531 9.758329 9.751998 5.804445 7.472276 40 H 4.925501 7.378247 7.964810 3.630054 5.623236 41 H 6.562142 4.514155 2.590321 2.248487 3.778749 42 H 8.874429 4.505248 2.596166 5.991643 6.132071 43 H 7.368069 2.555185 4.509547 5.767774 5.454541 44 H 4.155991 2.315406 6.150328 3.361141 2.073026 45 H 3.492630 3.842523 6.773211 2.725879 2.042647 46 H 4.210568 4.652653 5.473498 2.625125 5.183273 47 H 3.465302 4.391190 6.574229 3.943024 5.961786 48 H 4.611164 3.470752 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432218 0.000000 9 N 9.180676 11.266001 7.633308 0.000000 10 C 1.321701 1.358178 5.732462 9.951091 0.000000 11 C 2.203915 1.321597 5.668708 11.343270 2.086470 12 C 2.432576 3.602784 3.376637 10.052641 3.471741 13 C 3.301280 4.418382 2.972954 10.017337 4.295527 14 C 4.609171 5.901769 2.478350 10.053094 5.730164 15 C 5.742095 6.940692 3.172765 10.364947 6.788751 16 C 4.705872 6.430174 1.304637 8.894602 5.979297 17 C 6.019021 8.034525 2.306626 7.760897 7.335308 18 C 5.233573 7.363964 1.378587 6.863107 6.539279 19 C 8.245620 10.389559 6.487468 1.163013 9.101149 20 C 5.623013 7.863531 2.462836 5.393643 6.844614 21 C 6.532199 8.787282 3.732540 4.832382 7.708881 22 C 7.258704 9.510353 4.877774 3.510083 8.326687 23 C 7.189263 9.399151 5.090238 2.592327 8.164228 24 C 6.370154 8.537801 4.251957 3.511639 7.347933 25 C 5.535998 7.732276 2.870936 4.834363 6.648136 26 C 4.037248 4.386127 4.430074 11.353616 4.670795 27 C 4.414880 4.498180 5.186818 11.521173 4.799495 28 C 5.503850 5.081551 6.536377 12.835303 5.652953 29 C 6.196275 5.542013 7.211426 13.926229 6.328007 30 C 5.934066 5.446999 6.692510 13.798056 6.230411 31 C 4.923365 4.889155 5.367316 12.578113 5.451620 32 H 2.100731 2.150797 6.350328 9.650674 1.081825 33 H 3.232730 2.148603 6.165632 12.289087 3.146427 34 H 3.241765 5.025679 1.920200 8.168916 4.381446 35 H 5.086013 6.137245 3.322344 10.949204 6.145971 36 H 6.887768 8.923063 3.350449 7.716746 8.187731 37 H 6.896500 9.106749 4.073182 5.635864 8.097512 38 H 8.087421 10.319563 5.836202 3.491699 9.123170 39 H 6.634081 8.687552 4.891992 3.494972 7.491764 40 H 5.129347 7.219060 2.524409 5.648661 6.218953 41 H 4.202758 4.560323 4.929563 10.713063 4.599592 42 H 7.145094 6.270088 8.284602 14.927878 7.155424 43 H 6.730293 6.118308 7.453595 14.711009 6.999409 44 H 3.259957 3.959146 4.090241 10.984714 4.117630 45 H 2.517238 4.185974 2.765742 9.229122 3.746817 46 H 5.642992 6.971456 2.991178 9.638876 6.673582 47 H 6.639226 7.929339 3.469878 10.543125 7.748052 48 H 6.090165 6.953725 4.180074 11.327877 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897254 3.919183 2.563629 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212314 4.789186 4.818859 3.915598 4.673360 18 C 6.673990 4.387659 4.272269 3.671221 4.347380 19 C 10.380642 8.974886 8.933162 8.921608 9.263525 20 C 7.389528 5.369206 5.285662 4.934194 5.478730 21 C 8.377046 6.411819 6.530866 6.146940 6.769665 22 C 9.257477 7.492604 7.598033 7.345314 7.885373 23 C 9.261812 7.685188 7.633258 7.544548 7.934301 24 C 8.377602 6.841140 6.601963 6.599743 6.872364 25 C 7.400259 5.641994 5.346220 5.237601 5.562125 26 C 3.316563 2.517996 1.524988 2.537873 2.998596 27 C 3.738421 3.586335 2.534189 3.623003 3.665289 28 C 4.405987 4.728159 3.809514 4.770663 4.657432 29 C 4.714829 5.088308 4.354032 5.125969 5.096026 30 C 4.381418 4.399277 3.851600 4.424445 4.636972 31 C 3.686106 3.113827 2.564739 3.127635 3.616818 32 H 3.131193 4.458311 5.221128 6.633467 7.639456 33 H 1.081077 2.860789 3.591896 4.875289 5.920100 34 H 4.387220 2.659586 1.923776 2.478442 3.075065 35 H 4.914168 2.738531 2.169110 1.093521 2.154688 36 H 8.130626 5.747296 5.878159 4.951789 5.672470 37 H 8.617703 6.563671 6.822165 6.313206 7.047743 38 H 10.093572 8.353492 8.559690 8.276411 8.864259 39 H 8.628646 7.298785 6.943577 7.075683 7.214179 40 H 6.852784 5.155103 4.629923 4.613450 4.790155 41 H 4.023692 3.825700 2.725091 3.862942 3.818323 42 H 5.547749 6.136480 5.437900 6.176760 6.059784 43 H 5.028733 5.080241 4.700942 5.099464 5.349545 44 H 2.723951 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730560 4.176701 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712089 3.515158 2.172001 1.093063 48 H 5.880953 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229693 1.371860 0.000000 19 C 7.740902 6.611647 5.700101 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801318 24 C 5.544864 4.944254 3.764506 2.453008 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297914 6.766872 27 C 4.873189 7.238630 6.555016 10.530686 7.372203 28 C 6.128028 8.531623 7.907974 11.865739 8.752137 29 C 6.579245 8.992234 8.555868 12.917000 9.551130 30 C 5.874659 8.222254 7.968544 12.737738 9.099772 31 C 4.533179 6.860411 6.616169 11.497043 7.771501 32 H 6.762824 7.931677 7.047687 8.894242 7.142146 33 H 5.733410 7.629112 7.224375 11.296844 8.087426 34 H 2.433858 4.184540 3.169451 7.105948 3.781332 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829292 2.742228 2.729808 4.583454 2.163039 38 H 6.867092 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782715 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275431 9.765559 6.905903 42 H 7.643512 10.058955 9.632283 13.934538 10.621398 43 H 6.520283 8.783566 8.671076 13.632539 9.877079 44 H 3.385059 5.144563 5.013265 9.890827 6.134796 45 H 2.553285 3.924050 3.538627 8.137531 4.485986 46 H 2.767200 4.798651 4.189574 8.574610 5.085543 47 H 2.690895 4.482726 4.394986 9.433031 5.580778 48 H 3.436289 5.707282 5.403942 10.242497 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081602 9.037360 7.929032 6.717916 27 C 8.704118 9.612671 9.368724 8.147018 7.061718 28 C 10.087427 10.996190 10.727833 9.484148 8.423175 29 C 10.850234 11.858677 11.716588 10.527366 9.385010 30 C 10.333488 11.441874 11.462632 10.367929 9.136646 31 C 8.979494 10.111668 10.193812 9.151508 7.888624 32 H 7.913734 8.364074 8.099010 7.338865 6.830117 33 H 9.102877 10.067581 10.128232 9.226188 8.169185 34 H 5.111073 6.005548 5.852684 4.735863 3.543499 35 H 6.804322 8.074475 8.403944 7.546632 6.171401 36 H 2.932412 4.252805 5.275472 5.287848 4.290948 37 H 1.085100 2.133144 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255298 9.049235 8.674143 7.400710 6.416704 42 H 11.927484 12.924910 12.753909 11.544064 10.423576 43 H 11.064547 12.225136 12.328826 11.279842 10.015876 44 H 7.099233 8.258182 8.572050 7.795120 6.558481 45 H 5.426103 6.528203 6.829009 6.110342 4.919266 46 H 6.442524 7.429537 7.308344 6.150660 4.920414 47 H 6.778745 7.934587 8.089224 7.123607 5.811801 48 H 7.832751 8.935565 8.935743 7.822568 6.540418 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641964 5.633946 6.461275 7.226126 7.233142 33 H 3.159577 3.675732 4.089456 4.089968 3.621206 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217937 37 H 8.342186 9.147975 10.518391 11.167572 10.526389 38 H 10.059775 10.636407 12.022201 12.855335 12.392435 39 H 8.152407 8.185656 9.468489 10.604073 10.586465 40 H 5.899029 6.126370 7.465014 8.475707 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740687 3.990159 4.929837 4.987095 4.052832 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324067 3.654135 4.734218 5.439199 5.222372 47 H 4.008189 4.727352 5.639128 5.959723 5.405591 48 H 2.666691 3.192150 3.927895 4.235059 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490851 0.000000 33 H 3.119214 4.162229 0.000000 34 H 4.435809 5.012592 4.964663 0.000000 35 H 2.833297 7.123864 4.786839 3.481434 0.000000 36 H 7.858161 8.734153 8.552668 5.226874 5.206686 37 H 9.148981 8.368026 9.279049 5.639160 6.817560 38 H 11.046152 9.117443 10.907642 7.028895 8.943163 39 H 9.447326 7.395242 9.501430 5.023905 8.084836 40 H 7.130737 6.469582 7.582237 2.759440 5.630025 41 H 3.369485 5.291252 4.230550 3.170953 4.522795 42 H 3.390732 8.010117 4.857152 6.933382 6.064862 43 H 2.136296 8.022619 4.128636 6.557717 4.576867 44 H 2.807663 5.154801 2.684980 3.642343 2.563056 45 H 4.106989 4.595869 3.790689 2.555954 3.020460 46 H 4.248094 7.417252 6.255343 2.653777 3.062839 47 H 4.428318 8.595657 6.840213 3.884643 2.513980 48 H 3.065000 7.890088 5.743616 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301829 4.959450 4.305411 0.000000 40 H 4.762712 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809947 10.094674 7.337677 5.436634 42 H 11.095403 12.250701 13.926899 11.579326 9.493994 43 H 9.730045 11.174313 13.144511 11.550552 9.240085 44 H 6.035822 7.110403 9.065762 8.310201 6.115968 45 H 4.829715 5.526735 7.346547 6.682393 4.607601 46 H 5.809676 6.878672 8.454964 6.376979 4.040936 47 H 5.372869 6.965421 8.864077 7.541873 5.154639 48 H 6.703384 8.112801 9.925001 8.087725 5.702611 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475166 5.987253 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494974 6.393853 6.057148 4.767436 4.407279 47 H 4.896813 6.873349 5.984933 4.911369 4.822664 48 H 3.556670 5.131636 4.543204 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498835256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000014 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3537 3357. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2076. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3595 1033. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000270 0.000000132 -0.000000157 2 9 0.000000228 0.000000663 0.000000403 3 9 0.000000124 0.000000820 0.000000131 4 8 0.000000033 0.000000033 -0.000000075 5 7 0.000000439 0.000000051 0.000000587 6 7 0.000000145 -0.000000170 0.000000177 7 7 0.000000464 0.000000207 0.000000614 8 7 -0.000000325 -0.000000020 -0.000000101 9 7 -0.000000498 -0.000001442 -0.000000808 10 6 0.000000225 -0.000000556 0.000000893 11 6 0.000000076 -0.000000170 0.000000737 12 6 0.000000249 0.000000087 0.000000431 13 6 0.000000116 0.000000471 0.000000107 14 6 0.000000015 0.000000319 -0.000000081 15 6 -0.000000092 0.000000450 -0.000000273 16 6 0.000000300 -0.000000077 0.000000038 17 6 -0.000000062 -0.000000223 -0.000000147 18 6 -0.000000032 -0.000000334 -0.000000547 19 6 -0.000000250 -0.000001334 -0.000000541 20 6 -0.000000221 -0.000000564 -0.000000334 21 6 -0.000000250 -0.000000734 -0.000000476 22 6 -0.000000268 -0.000001002 -0.000000502 23 6 -0.000000383 -0.000001015 -0.000000578 24 6 -0.000000382 -0.000000773 -0.000000662 25 6 -0.000000255 -0.000000587 -0.000000454 26 6 0.000000107 0.000000497 0.000000187 27 6 0.000000076 0.000000564 0.000000164 28 6 0.000000132 0.000000728 0.000000295 29 6 0.000000201 0.000001003 0.000000311 30 6 0.000000251 0.000000925 0.000000393 31 6 0.000000212 0.000000682 0.000000366 32 1 0.000000353 -0.000000376 0.000000634 33 1 0.000000394 0.000000342 0.000000661 34 1 -0.000000104 -0.000000006 0.000000010 35 1 0.000000001 0.000000493 0.000000027 36 1 -0.000000144 -0.000000375 -0.000000244 37 1 -0.000000179 -0.000000742 -0.000000313 38 1 -0.000000275 -0.000001179 -0.000000458 39 1 -0.000000332 -0.000000859 -0.000000609 40 1 -0.000000266 -0.000000431 -0.000000404 41 1 0.000000033 0.000000433 0.000000022 42 1 0.000000252 0.000001134 0.000000410 43 1 0.000000283 0.000001077 0.000000517 44 1 0.000000219 0.000000241 0.000000367 45 1 0.000000105 -0.000000074 0.000000229 46 1 -0.000000192 0.000000426 -0.000000374 47 1 -0.000000180 0.000000562 -0.000000368 48 1 -0.000000072 0.000000702 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000061 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -2.14D-11 DEPred=-1.49D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-6.55756489D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 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0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.007854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964715 7.977471 6.695199 2 9 0 -2.003133 10.812760 2.790478 3 9 0 2.382346 9.359628 -0.049466 4 8 0 1.084528 8.430859 4.470820 5 7 0 1.112605 11.208239 5.094555 6 7 0 2.114110 10.936107 5.958492 7 7 0 2.699026 12.629229 4.575621 8 7 0 -0.487526 7.380558 6.491535 9 7 0 3.764020 4.202884 11.977347 10 6 0 3.038397 11.812940 5.606712 11 6 0 1.479351 12.215169 4.279706 12 6 0 -0.110895 10.438690 5.110344 13 6 0 -0.054232 9.196521 4.177879 14 6 0 -1.351265 8.341292 4.376551 15 6 0 -1.364422 7.115299 3.453922 16 6 0 -1.472842 7.893720 5.807506 17 6 0 -2.182963 7.278234 8.052159 18 6 0 -0.862865 7.032153 7.771471 19 6 0 2.980634 4.685565 11.266063 20 6 0 0.124828 6.437177 8.682565 21 6 0 -0.109497 6.367930 10.064139 22 6 0 0.820649 5.792482 10.914129 23 6 0 2.016763 5.277902 10.392547 24 6 0 2.266443 5.349222 9.015121 25 6 0 1.326670 5.924049 8.173667 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183175 9.291836 1.968387 28 6 0 1.294982 9.718866 0.653795 29 6 0 0.327567 10.500705 0.041343 30 6 0 -0.791199 10.863453 0.784792 31 6 0 -0.900689 10.436250 2.098345 32 1 0 3.989758 11.868488 6.118738 33 1 0 0.834738 12.611520 3.507627 34 1 0 0.911038 7.992849 5.326942 35 1 0 -2.211545 8.973720 4.140458 36 1 0 -2.733146 7.070310 8.958607 37 1 0 -1.019354 6.782864 10.485363 38 1 0 0.631918 5.746220 11.981251 39 1 0 3.191820 4.951948 8.611889 40 1 0 1.515521 5.972909 7.107168 41 1 0 1.958843 8.682256 2.414591 42 1 0 0.449153 10.815766 -0.988880 43 1 0 -1.580381 11.472999 0.358538 44 1 0 -0.939880 11.090007 4.828546 45 1 0 -0.258195 10.114530 6.141986 46 1 0 -0.481602 6.497544 3.633677 47 1 0 -2.257015 6.511263 3.636146 48 1 0 -1.367275 7.422568 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920401 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642175 4.246252 4.793738 0.000000 5 N 5.442836 3.895254 5.611644 2.846695 0.000000 6 N 5.923743 5.196462 6.217137 3.090222 1.350354 7 N 7.629511 5.347579 5.672919 4.499322 2.192085 8 N 2.556217 5.270190 7.411989 2.767269 4.377569 9 N 9.350105 12.702326 13.158467 9.022383 10.172405 10 C 7.206454 5.860765 6.200121 4.067718 2.082461 11 C 6.598667 4.038843 5.264147 3.809647 1.346250 12 C 4.088234 3.016997 5.831317 2.422687 1.445478 13 C 4.036569 2.887097 4.882004 1.403149 2.499762 14 C 2.848107 3.008108 5.879327 2.439262 3.847801 15 C 3.716201 3.810424 5.599019 2.960091 5.057618 16 C 1.738016 4.231367 7.163482 2.935198 4.263669 17 C 1.715054 6.341175 9.529458 4.983075 5.920568 18 C 2.543572 6.356374 8.781548 4.079585 5.339294 19 C 8.190032 11.585163 12.257488 7.987351 9.171822 20 C 3.983391 7.641377 9.480795 4.757582 6.050831 21 C 4.700282 8.732040 10.837183 6.080015 7.044068 22 C 6.074745 9.958446 11.634596 6.967560 7.955068 23 C 6.765588 10.226714 11.217386 6.773260 8.003444 24 C 6.297202 9.318032 9.912796 5.616412 7.143547 25 C 4.981806 7.997863 8.974272 4.478147 6.119593 26 C 5.266007 2.375624 3.626511 2.358306 3.022822 27 C 6.424585 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687413 29 C 7.840894 3.617635 2.352109 4.947476 5.162542 30 C 6.927190 2.343956 3.609552 4.798194 4.724130 31 C 5.606859 1.355062 4.068234 3.686641 3.691422 32 H 7.989807 6.935894 6.850175 4.793046 3.124563 33 H 6.787552 3.435600 5.061897 4.297448 2.136527 34 H 4.110210 4.783089 5.739215 0.977188 3.230072 35 H 2.843674 2.290840 6.229624 3.356775 4.117445 36 H 2.449404 7.251529 10.609176 6.046980 6.844207 37 H 4.424575 8.741804 11.366350 6.581561 7.293148 38 H 6.771750 10.820520 12.683015 7.988662 8.802915 39 H 7.122528 9.758354 9.752023 5.804476 7.472345 40 H 4.925495 7.378273 7.964839 3.630097 5.623311 41 H 6.562145 4.514155 2.590321 2.248489 3.778745 42 H 8.874428 4.505248 2.596165 5.991645 6.132078 43 H 7.368064 2.555185 4.509546 5.767775 5.454552 44 H 4.155987 2.315404 6.150317 3.361140 2.073026 45 H 3.492608 3.842517 6.773213 2.725885 2.042647 46 H 4.210576 4.652648 5.473506 2.625125 5.183272 47 H 3.465316 4.391183 6.574236 3.943024 5.961785 48 H 4.611172 3.470746 4.882393 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432215 0.000000 9 N 9.180692 11.266014 7.633308 0.000000 10 C 1.321700 1.358179 5.732456 9.951104 0.000000 11 C 2.203915 1.321597 5.668708 11.343284 2.086470 12 C 2.432576 3.602783 3.376642 10.052661 3.471741 13 C 3.301280 4.418384 2.972956 10.017343 4.295529 14 C 4.609168 5.901771 2.478349 10.053092 5.730163 15 C 5.742093 6.940696 3.172759 10.364934 6.788752 16 C 4.705862 6.430169 1.304637 8.894601 5.979288 17 C 6.018996 8.034506 2.306626 7.760894 7.335282 18 C 5.233558 7.363952 1.378586 6.863106 6.539263 19 C 8.245632 10.389568 6.487468 1.163013 9.101158 20 C 5.623005 7.863523 2.462835 5.393642 6.844603 21 C 6.532152 8.787235 3.732535 4.832383 7.708828 22 C 7.258668 9.510315 4.877770 3.510084 8.326644 23 C 7.189269 9.399155 5.090238 2.592328 8.164231 24 C 6.370202 8.537845 4.251960 3.511639 7.347981 25 C 5.536044 7.732318 2.870940 4.834363 6.648180 26 C 4.037253 4.386136 4.430075 11.353620 4.670804 27 C 4.414885 4.498186 5.186819 11.521176 4.799503 28 C 5.503858 5.081562 6.536378 12.835305 5.652966 29 C 6.196286 5.542031 7.211426 13.926232 6.328024 30 C 5.934077 5.447020 6.692510 13.798061 6.230429 31 C 4.923374 4.889172 5.367316 12.578118 5.451634 32 H 2.100731 2.150797 6.350321 9.650687 1.081825 33 H 3.232730 2.148603 6.165635 12.289102 3.146427 34 H 3.241759 5.025675 1.920198 8.168919 4.381441 35 H 5.086011 6.137249 3.322344 10.949205 6.145972 36 H 6.887741 8.923041 3.350449 7.716741 8.187702 37 H 6.896419 9.106668 4.073174 5.635866 8.097422 38 H 8.087364 10.319502 5.836197 3.491699 9.123102 39 H 6.634163 8.687632 4.891997 3.494971 7.491851 40 H 5.129434 7.219142 2.524417 5.648661 6.219042 41 H 4.202759 4.560321 4.929565 10.713064 4.599593 42 H 7.145106 6.270108 8.284602 14.927880 7.155444 43 H 6.730305 6.118332 7.453594 14.711014 6.999429 44 H 3.259957 3.959143 4.090252 10.984739 4.117629 45 H 2.517239 4.185974 2.765750 9.229150 3.746817 46 H 5.642989 6.971458 2.991171 9.638859 6.673582 47 H 6.639222 7.929342 3.469872 10.543107 7.748051 48 H 6.090166 6.953732 4.180070 11.327864 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798822 2.544808 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452021 2.969480 2.522980 1.504239 2.481340 17 C 7.212300 4.789178 4.818855 3.915599 4.673365 18 C 6.673983 4.387659 4.272268 3.671220 4.347378 19 C 10.380653 8.974903 8.933168 8.921607 9.263513 20 C 7.389526 5.369212 5.285663 4.934193 5.478724 21 C 8.377010 6.411800 6.530852 6.146934 6.769665 22 C 9.257449 7.492593 7.598023 7.345309 7.885370 23 C 9.261819 7.685202 7.633262 7.544546 7.934290 24 C 8.377643 6.841178 6.601981 6.599745 6.872347 25 C 7.400299 5.642032 5.346240 5.237604 5.562108 26 C 3.316569 2.517995 1.524987 2.537874 2.998597 27 C 3.738421 3.586333 2.534190 3.623006 3.665294 28 C 4.405990 4.728157 3.809514 4.770665 4.657436 29 C 4.714840 5.088306 4.354032 5.125970 5.096028 30 C 4.381434 4.399276 3.851600 4.424443 4.636971 31 C 3.686120 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221130 6.633465 7.639457 33 H 1.081077 2.860789 3.591897 4.875293 5.920104 34 H 4.387216 2.659587 1.923777 2.478441 3.075064 35 H 4.914173 2.738530 2.169111 1.093521 2.154688 36 H 8.130610 5.747288 5.878156 4.951791 5.672476 37 H 8.617636 6.563627 6.822137 6.313197 7.047748 38 H 10.093525 8.353468 8.559673 8.276405 8.864259 39 H 8.628715 7.298841 6.943608 7.075688 7.214156 40 H 6.852857 5.155166 4.629960 4.613456 4.790129 41 H 4.023685 3.825697 2.725092 3.862947 3.818332 42 H 5.547760 6.136478 5.437900 6.176761 6.059786 43 H 5.028752 5.080241 4.700942 5.099462 5.349541 44 H 2.723948 1.091256 2.189299 2.815843 4.227071 45 H 3.301491 1.091359 2.177626 2.730556 4.176698 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849025 4.712088 3.515158 2.172001 1.093063 48 H 5.880959 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611644 5.700100 0.000000 20 C 3.597225 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207345 4.270796 1.429315 2.801317 24 C 5.544864 4.944249 3.764505 2.453008 2.425027 25 C 4.161200 3.763789 2.486709 3.719187 1.402391 26 C 3.865349 6.248256 5.758513 10.297917 6.766872 27 C 4.873191 7.238630 6.555016 10.530687 7.372202 28 C 6.128029 8.531623 7.907973 11.865740 8.752137 29 C 6.579246 8.992233 8.555866 12.917002 9.551129 30 C 5.874658 8.222252 7.968542 12.737742 9.099771 31 C 4.533177 6.860408 6.616167 11.497048 7.771501 32 H 6.762814 7.931648 7.047668 8.894250 7.142131 33 H 5.733411 7.629104 7.224372 11.296856 8.087426 34 H 2.433855 4.184534 3.169447 7.105949 3.781329 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215558 6.607469 2.940250 37 H 4.829286 2.742236 2.729807 4.583455 2.163039 38 H 6.867088 5.070344 4.648683 2.674500 3.408210 39 H 6.186893 5.883297 4.634007 2.675855 3.408421 40 H 3.782717 4.034311 2.687009 4.593497 2.152080 41 H 4.889797 7.134985 6.275431 9.765560 6.905902 42 H 7.643512 10.058954 9.632282 13.934540 10.621397 43 H 6.520281 8.783563 8.671073 13.632543 9.877078 44 H 3.385065 5.144565 5.013274 9.890851 6.134810 45 H 2.553280 3.924036 3.538628 8.137557 4.485997 46 H 2.767200 4.798655 4.189571 8.574594 5.085536 47 H 2.690895 4.482734 4.394985 9.433015 5.580771 48 H 3.436289 5.707287 5.403940 10.242485 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415262 2.789892 2.411879 1.386234 0.000000 26 C 8.039552 9.081591 9.037362 7.929048 6.717932 27 C 8.704104 9.612659 9.368725 8.147033 7.061734 28 C 10.087413 10.996178 10.727834 9.484161 8.423189 29 C 10.850220 11.858666 11.716589 10.527379 9.385024 30 C 10.333475 11.441864 11.462634 10.367943 9.136660 31 C 8.979481 10.111658 10.193815 9.151523 7.888639 32 H 7.913673 8.364023 8.099011 7.338916 6.830163 33 H 9.102848 10.067559 10.128240 9.226226 8.169222 34 H 5.111055 6.005534 5.852685 4.735880 3.543519 35 H 6.804318 8.074472 8.403944 7.546636 6.171405 36 H 2.932418 4.252807 5.275467 5.287838 4.290938 37 H 1.085100 2.133146 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255284 9.049222 8.674143 7.400725 6.416721 42 H 11.927471 12.924899 12.753910 11.544076 10.423588 43 H 11.064534 12.225127 12.328828 11.279856 10.015889 44 H 7.099224 8.258181 8.572071 7.795161 6.558521 45 H 5.426085 6.528196 6.829031 6.110390 4.919314 46 H 6.442523 7.429532 7.308329 6.150637 4.920392 47 H 6.778751 7.934589 8.089210 7.123580 5.811774 48 H 7.832750 8.935560 8.935732 7.822552 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430417 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641975 5.633957 6.461292 7.226147 7.233162 33 H 3.159580 3.675727 4.089453 4.089973 3.621220 34 H 3.196343 3.611276 4.996484 5.879399 5.636409 35 H 2.764715 4.042674 5.000780 5.057817 4.104749 36 H 7.302339 8.314802 9.602634 10.032605 9.217936 37 H 8.342159 9.147949 10.518365 11.167546 10.526364 38 H 10.059758 10.636387 12.022181 12.855316 12.392418 39 H 8.152434 8.185682 9.468514 10.604098 10.586490 40 H 5.899061 6.126402 7.465043 8.475733 8.319304 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740680 3.990150 4.929826 4.987084 4.052823 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654140 4.734223 5.439201 5.222371 47 H 4.008190 4.727358 5.639133 5.959724 5.405589 48 H 2.666692 3.192155 3.927899 4.235061 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119227 4.162229 0.000000 34 H 4.435809 5.012588 4.964660 0.000000 35 H 2.833295 7.123864 4.786847 3.481434 0.000000 36 H 7.858158 8.734118 8.552660 5.226868 5.206688 37 H 9.148956 8.367927 9.278992 5.639130 6.817551 38 H 11.046135 9.117364 10.907603 7.028875 8.943159 39 H 9.447351 7.395338 9.501492 5.023935 8.084844 40 H 7.130764 6.469675 7.582303 2.759486 5.630032 41 H 3.369485 5.291257 4.230538 3.170956 4.522798 42 H 3.390732 8.010140 4.857157 6.933383 6.064862 43 H 2.136295 8.022642 4.128655 6.557717 4.576864 44 H 2.807656 5.154800 2.684977 3.642346 2.563058 45 H 4.106986 4.595870 3.790688 2.555960 3.020453 46 H 4.248092 7.417253 6.255345 2.653777 3.062839 47 H 4.428315 8.595656 6.840218 3.884643 2.513980 48 H 3.064997 7.890094 5.743621 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313156 0.000000 38 H 4.713094 2.457440 0.000000 39 H 6.301816 4.959450 4.305411 0.000000 40 H 4.762698 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809921 10.094653 7.337706 5.436670 42 H 11.095403 12.250676 13.926881 11.579350 9.494019 43 H 9.730043 11.174288 13.144495 11.550576 9.240109 44 H 6.035824 7.110371 9.065749 8.310258 6.116028 45 H 4.829701 5.526688 7.346527 6.682460 4.607675 46 H 5.809681 6.878677 8.454964 6.376950 4.040902 47 H 5.372879 6.965440 8.864085 7.541835 5.154595 48 H 6.703389 8.112804 9.925000 8.087704 5.702589 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475158 5.987242 4.531876 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494983 6.393855 6.057145 4.767436 4.407279 47 H 4.896822 6.873351 5.984929 4.911370 4.822659 48 H 3.556678 5.131638 4.543200 4.416431 4.737033 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496534981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000018 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3284 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 457. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1101 308. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000116 0.000000029 -0.000000088 2 9 0.000000214 0.000000707 0.000000364 3 9 0.000000112 0.000000779 0.000000195 4 8 -0.000000066 0.000000195 0.000000097 5 7 0.000000178 -0.000000074 0.000000446 6 7 0.000000160 -0.000000263 0.000000588 7 7 0.000000347 -0.000000191 0.000000790 8 7 0.000000067 -0.000000226 -0.000000273 9 7 -0.000000337 -0.000001505 -0.000000662 10 6 0.000000336 -0.000000101 0.000000444 11 6 0.000000456 0.000000273 0.000000637 12 6 0.000000157 0.000000170 0.000000274 13 6 0.000000028 0.000000035 0.000000122 14 6 -0.000000058 0.000000381 -0.000000030 15 6 -0.000000134 0.000000571 -0.000000266 16 6 -0.000000351 0.000000259 -0.000000267 17 6 -0.000000180 -0.000000282 -0.000000280 18 6 -0.000000213 -0.000000237 -0.000000108 19 6 -0.000000576 -0.000001177 -0.000000844 20 6 -0.000000217 -0.000000549 -0.000000411 21 6 -0.000000203 -0.000000824 -0.000000317 22 6 -0.000000302 -0.000001031 -0.000000453 23 6 -0.000000221 -0.000001071 -0.000000536 24 6 -0.000000221 -0.000000849 -0.000000434 25 6 -0.000000279 -0.000000540 -0.000000465 26 6 0.000000138 0.000000517 0.000000205 27 6 0.000000088 0.000000536 0.000000140 28 6 0.000000160 0.000000817 0.000000145 29 6 0.000000223 0.000000934 0.000000392 30 6 0.000000213 0.000000944 0.000000445 31 6 0.000000192 0.000000734 0.000000298 32 1 0.000000260 -0.000000491 0.000000608 33 1 0.000000378 0.000000280 0.000000800 34 1 0.000000027 -0.000000040 -0.000000236 35 1 0.000000098 0.000000421 0.000000103 36 1 -0.000000176 -0.000000320 -0.000000326 37 1 -0.000000186 -0.000000803 -0.000000326 38 1 -0.000000305 -0.000001188 -0.000000525 39 1 -0.000000356 -0.000000785 -0.000000624 40 1 -0.000000214 -0.000000378 -0.000000477 41 1 0.000000045 0.000000364 0.000000057 42 1 0.000000249 0.000001148 0.000000405 43 1 0.000000317 0.000001081 0.000000505 44 1 0.000000239 0.000000205 0.000000541 45 1 0.000000166 -0.000000060 0.000000300 46 1 -0.000000138 0.000000367 -0.000000358 47 1 -0.000000149 0.000000551 -0.000000386 48 1 -0.000000082 0.000000686 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000049 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 4.55D-11 DEPred=-2.01D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.01311197D-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= 2.25815739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.093887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977464 6.695197 2 9 0 -2.003127 10.812774 2.790486 3 9 0 2.382337 9.359615 -0.049469 4 8 0 1.084526 8.430852 4.470817 5 7 0 1.112614 11.208233 5.094552 6 7 0 2.114124 10.936098 5.958481 7 7 0 2.699035 12.629219 4.575606 8 7 0 -0.487529 7.380559 6.491536 9 7 0 3.764026 4.202907 11.977355 10 6 0 3.038412 11.812929 5.606694 11 6 0 1.479357 12.215163 4.279701 12 6 0 -0.110888 10.438686 5.110348 13 6 0 -0.054233 9.196519 4.177881 14 6 0 -1.351269 8.341295 4.376552 15 6 0 -1.364432 7.115304 3.453921 16 6 0 -1.472845 7.893719 5.807506 17 6 0 -2.182969 7.278225 8.052157 18 6 0 -0.862870 7.032149 7.771471 19 6 0 2.980638 4.685582 11.266069 20 6 0 0.124824 6.437176 8.682566 21 6 0 -0.109516 6.367897 10.064136 22 6 0 0.820632 5.792454 10.914127 23 6 0 2.016765 5.277912 10.392551 24 6 0 2.266460 5.349263 9.015130 25 6 0 1.326685 5.924085 8.173675 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968385 28 6 0 1.294977 9.718861 0.653794 29 6 0 0.327566 10.500707 0.041346 30 6 0 -0.791196 10.863462 0.784798 31 6 0 -0.900686 10.436258 2.098350 32 1 0 3.989777 11.868473 6.118712 33 1 0 0.834738 12.611516 3.507627 34 1 0 0.911036 7.992840 5.326938 35 1 0 -2.211547 8.973727 4.140463 36 1 0 -2.733154 7.070299 8.958603 37 1 0 -1.019389 6.782801 10.485357 38 1 0 0.631887 5.746168 11.981246 39 1 0 3.191851 4.952019 8.611902 40 1 0 1.515549 5.972969 7.107179 41 1 0 1.958833 8.682242 2.414587 42 1 0 0.449152 10.815770 -0.988877 43 1 0 -1.580374 11.473015 0.358546 44 1 0 -0.939874 11.090004 4.828561 45 1 0 -0.258179 10.114522 6.141991 46 1 0 -0.481614 6.497545 3.633673 47 1 0 -2.257027 6.511271 3.636145 48 1 0 -1.367286 7.422575 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793736 0.000000 5 N 5.442847 3.895247 5.611643 2.846696 0.000000 6 N 5.923760 5.196457 6.217130 3.090223 1.350354 7 N 7.629523 5.347565 5.672912 4.499323 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377570 9 N 9.350106 12.702321 13.158465 9.022381 10.172392 10 C 7.206471 5.860755 6.200110 4.067718 2.082461 11 C 6.598676 4.038830 5.264146 3.809649 1.346250 12 C 4.088242 3.016997 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008112 5.879324 2.439262 3.847802 15 C 3.716195 3.810429 5.599014 2.960091 5.057618 16 C 1.738015 4.231370 7.163480 2.935199 4.263673 17 C 1.715054 6.341180 9.529457 4.983078 5.920579 18 C 2.543572 6.356376 8.781547 4.079587 5.339299 19 C 8.190032 11.585159 12.257486 7.987349 9.171811 20 C 3.983391 7.641377 9.480794 4.757584 6.050832 21 C 4.700281 8.732049 10.837191 6.080028 7.044092 22 C 6.074745 9.958452 11.634604 6.967570 7.955085 23 C 6.765589 10.226711 11.217385 6.773259 8.003436 24 C 6.297204 9.318022 9.912786 5.616400 7.143517 25 C 4.981808 7.997853 8.974261 4.478133 6.119563 26 C 5.266008 2.375624 3.626511 2.358305 3.022818 27 C 6.424585 3.625135 2.348262 2.648240 3.667492 28 C 7.594474 4.079165 1.343870 4.033971 4.687410 29 C 7.840895 3.617635 2.352110 4.947474 5.162536 30 C 6.927194 2.343956 3.609552 4.798193 4.724123 31 C 5.606862 1.355061 4.068234 3.686640 3.691416 32 H 7.989826 6.935884 6.850161 4.793045 3.124562 33 H 6.787557 3.435584 5.061902 4.297450 2.136527 34 H 4.110213 4.783091 5.739212 0.977187 3.230076 35 H 2.843674 2.290845 6.229623 3.356775 4.117444 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741823 11.366366 6.581582 7.293194 38 H 6.771749 10.820530 12.683028 7.988677 8.802944 39 H 7.122530 9.758336 9.752003 5.804454 7.472295 40 H 4.925499 7.378255 7.964817 3.630066 5.623257 41 H 6.562142 4.514155 2.590321 2.248487 3.778747 42 H 8.874429 4.505248 2.596166 5.991643 6.132072 43 H 7.368069 2.555185 4.509547 5.767774 5.454543 44 H 4.155988 2.315407 6.150326 3.361141 2.073026 45 H 3.492624 3.842523 6.773211 2.725880 2.042647 46 H 4.210570 4.652652 5.473500 2.625125 5.183273 47 H 3.465307 4.391189 6.574231 3.943024 5.961785 48 H 4.611166 3.470751 4.882389 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437861 6.432217 0.000000 9 N 9.180680 11.266003 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951094 0.000000 11 C 2.203915 1.321597 5.668708 11.343273 2.086470 12 C 2.432576 3.602784 3.376638 10.052645 3.471741 13 C 3.301280 4.418382 2.972955 10.017338 4.295528 14 C 4.609171 5.901769 2.478350 10.053093 5.730164 15 C 5.742095 6.940692 3.172763 10.364944 6.788752 16 C 4.705870 6.430173 1.304637 8.894602 5.979295 17 C 6.019014 8.034520 2.306626 7.760896 7.335301 18 C 5.233569 7.363960 1.378587 6.863107 6.539274 19 C 8.245622 10.389561 6.487468 1.163013 9.101150 20 C 5.623011 7.863529 2.462836 5.393642 6.844611 21 C 6.532185 8.787268 3.732538 4.832382 7.708866 22 C 7.258693 9.510342 4.877773 3.510083 8.326674 23 C 7.189264 9.399152 5.090238 2.592327 8.164229 24 C 6.370168 8.537813 4.251958 3.511639 7.347947 25 C 5.536012 7.732288 2.870937 4.834363 6.648149 26 C 4.037249 4.386128 4.430074 11.353616 4.670797 27 C 4.414880 4.498180 5.186818 11.521172 4.799496 28 C 5.503851 5.081552 6.536377 12.835302 5.652955 29 C 6.196277 5.542016 7.211426 13.926229 6.328010 30 C 5.934068 5.447002 6.692510 13.798057 6.230414 31 C 4.923367 4.889159 5.367316 12.578113 5.451623 32 H 2.100731 2.150797 6.350327 9.650676 1.081825 33 H 3.232730 2.148603 6.165632 12.289090 3.146427 34 H 3.241764 5.025679 1.920199 8.168916 4.381445 35 H 5.086013 6.137246 3.322344 10.949204 6.145971 36 H 6.887760 8.923056 3.350449 7.716745 8.187722 37 H 6.896477 9.106725 4.073180 5.635865 8.097486 38 H 8.087404 10.319545 5.836201 3.491699 9.123150 39 H 6.634104 8.687574 4.891993 3.494971 7.491789 40 H 5.129372 7.219084 2.524411 5.648661 6.218979 41 H 4.202758 4.560321 4.929563 10.713062 4.599591 42 H 7.145096 6.270091 8.284602 14.927877 7.155427 43 H 6.730295 6.118312 7.453595 14.711009 6.999413 44 H 3.259957 3.959146 4.090244 10.984719 4.117629 45 H 2.517238 4.185974 2.765744 9.229128 3.746817 46 H 5.642991 6.971456 2.991176 9.638871 6.673582 47 H 6.639225 7.929340 3.469876 10.543121 7.748052 48 H 6.090165 6.953726 4.180073 11.327874 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897254 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212309 4.789183 4.818857 3.915598 4.673362 18 C 6.673988 4.387658 4.272269 3.671221 4.347380 19 C 10.380644 8.974889 8.933163 8.921608 9.263521 20 C 7.389527 5.369207 5.285662 4.934194 5.478729 21 C 8.377035 6.411813 6.530862 6.146938 6.769665 22 C 9.257468 7.492600 7.598030 7.345313 7.885373 23 C 9.261813 7.685191 7.633258 7.544548 7.934298 24 C 8.377613 6.841150 6.601968 6.599744 6.872360 25 C 7.400270 5.642004 5.346225 5.237602 5.562121 26 C 3.316564 2.517995 1.524988 2.537873 2.998597 27 C 3.738420 3.586335 2.534189 3.623004 3.665290 28 C 4.405987 4.728158 3.809514 4.770664 4.657433 29 C 4.714831 5.088307 4.354032 5.125970 5.096027 30 C 4.381421 4.399277 3.851600 4.424445 4.636972 31 C 3.686109 3.113827 2.564739 3.127635 3.616818 32 H 3.131193 4.458311 5.221129 6.633466 7.639456 33 H 1.081077 2.860789 3.591896 4.875289 5.920100 34 H 4.387220 2.659587 1.923777 2.478442 3.075064 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130621 5.747293 5.878157 4.951790 5.672472 37 H 8.617683 6.563657 6.822157 6.313204 7.047744 38 H 10.093557 8.353483 8.559684 8.276410 8.864259 39 H 8.628665 7.298800 6.943586 7.075684 7.214172 40 H 6.852805 5.155120 4.629933 4.613452 4.790148 41 H 4.023689 3.825699 2.725091 3.862943 3.818325 42 H 5.547750 6.136480 5.437900 6.176761 6.059785 43 H 5.028736 5.080241 4.700942 5.099464 5.349545 44 H 2.723951 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944252 3.764506 2.453007 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758513 10.297914 6.766871 27 C 4.873189 7.238630 6.555015 10.530685 7.372202 28 C 6.128029 8.531622 7.907973 11.865737 8.752136 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222254 7.968544 12.737738 9.099772 31 C 4.533179 6.860411 6.616168 11.497044 7.771501 32 H 6.762822 7.931669 7.047682 8.894244 7.142142 33 H 5.733410 7.629109 7.224373 11.296847 8.087425 34 H 2.433857 4.184538 3.169450 7.105948 3.781331 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829291 2.742230 2.729808 4.583454 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883302 4.634008 2.675855 3.408422 40 H 3.782715 4.034317 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765557 6.905901 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520283 8.783566 8.671076 13.632539 9.877079 44 H 3.385060 5.144562 5.013266 9.890832 6.134799 45 H 2.553284 3.924045 3.538627 8.137537 4.485988 46 H 2.767200 4.798653 4.189573 8.574606 5.085541 47 H 2.690895 4.482729 4.394986 9.433027 5.580777 48 H 3.436289 5.707284 5.403941 10.242493 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081598 9.037360 7.929036 6.717920 27 C 8.704113 9.612666 9.368723 8.147021 7.061722 28 C 10.087422 10.996186 10.727832 9.484150 8.423178 29 C 10.850229 11.858673 11.716587 10.527369 9.385014 30 C 10.333485 11.441871 11.462632 10.367933 9.136650 31 C 8.979491 10.111665 10.193813 9.151513 7.888628 32 H 7.913717 8.364059 8.099010 7.338880 6.830130 33 H 9.102868 10.067574 10.128233 9.226198 8.169195 34 H 5.111068 6.005544 5.852684 4.735868 3.543505 35 H 6.804321 8.074474 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275471 5.287845 4.290946 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255293 9.049230 8.674141 7.400713 6.416707 42 H 11.927480 12.924906 12.753908 11.544066 10.423579 43 H 11.064544 12.225133 12.328826 11.279846 10.015880 44 H 7.099228 8.258180 8.572055 7.795130 6.558491 45 H 5.426097 6.528199 6.829014 6.110354 4.919278 46 H 6.442524 7.429536 7.308340 6.150654 4.920408 47 H 6.778747 7.934589 8.089220 7.123600 5.811794 48 H 7.832751 8.935564 8.935740 7.822564 6.540414 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633947 6.461278 7.226130 7.233145 33 H 3.159577 3.675730 4.089454 4.089968 3.621208 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057818 4.104751 36 H 7.302340 8.314801 9.602633 10.032606 9.217937 37 H 8.342177 9.147967 10.518383 11.167564 10.526382 38 H 10.059770 10.636400 12.022194 12.855328 12.392430 39 H 8.152414 8.185662 9.468494 10.604079 10.586472 40 H 5.899038 6.126379 7.465021 8.475714 8.319285 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987093 4.052831 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324068 3.654136 4.734219 5.439200 5.222372 47 H 4.008190 4.727354 5.639130 5.959724 5.405591 48 H 2.666692 3.192151 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490854 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012592 4.964663 0.000000 35 H 2.833297 7.123864 4.786840 3.481434 0.000000 36 H 7.858160 8.734143 8.552665 5.226873 5.206687 37 H 9.148974 8.367998 9.279032 5.639151 6.817557 38 H 11.046147 9.117420 10.907629 7.028889 8.943162 39 H 9.447333 7.395270 9.501447 5.023913 8.084838 40 H 7.130744 6.469609 7.582255 2.759453 5.630027 41 H 3.369485 5.291252 4.230546 3.170953 4.522796 42 H 3.390732 8.010121 4.857152 6.933381 6.064863 43 H 2.136296 8.022624 4.128639 6.557717 4.576867 44 H 2.807663 5.154801 2.684979 3.642345 2.563056 45 H 4.106989 4.595869 3.790688 2.555956 3.020459 46 H 4.248093 7.417252 6.255343 2.653776 3.062839 47 H 4.428318 8.595657 6.840213 3.884643 2.513980 48 H 3.064999 7.890090 5.743616 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313142 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301826 4.959450 4.305411 0.000000 40 H 4.762708 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809939 10.094666 7.337684 5.436643 42 H 11.095403 12.250694 13.926893 11.579332 9.494001 43 H 9.730045 11.174306 13.144506 11.550558 9.240092 44 H 6.035821 7.110392 9.065756 8.310216 6.115984 45 H 4.829710 5.526721 7.346539 6.682410 4.607621 46 H 5.809678 6.878673 8.454965 6.376971 4.040927 47 H 5.372873 6.965427 8.864080 7.541862 5.154627 48 H 6.703386 8.112802 9.925001 8.087719 5.702605 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987251 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494976 6.393854 6.057147 4.767436 4.407279 47 H 4.896815 6.873351 5.984933 4.911369 4.822663 48 H 3.556672 5.131637 4.543204 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498868334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000011 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2978 2771. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000122 0.000000098 -0.000000137 2 9 0.000000243 0.000000656 0.000000426 3 9 0.000000109 0.000000817 0.000000146 4 8 0.000000058 0.000000056 -0.000000119 5 7 0.000000110 0.000000035 0.000000448 6 7 0.000000368 -0.000000290 0.000000481 7 7 0.000000334 -0.000000085 0.000000822 8 7 -0.000000110 -0.000000064 -0.000000090 9 7 -0.000000508 -0.000001442 -0.000000814 10 6 0.000000291 -0.000000239 0.000000580 11 6 0.000000419 0.000000116 0.000000642 12 6 0.000000137 -0.000000009 0.000000331 13 6 0.000000145 0.000000440 0.000000136 14 6 0.000000062 0.000000291 -0.000000071 15 6 -0.000000102 0.000000457 -0.000000273 16 6 -0.000000055 0.000000055 -0.000000085 17 6 -0.000000059 -0.000000186 -0.000000273 18 6 -0.000000148 -0.000000409 -0.000000270 19 6 -0.000000100 -0.000001419 -0.000000410 20 6 -0.000000188 -0.000000547 -0.000000418 21 6 -0.000000225 -0.000000756 -0.000000446 22 6 -0.000000356 -0.000000960 -0.000000465 23 6 -0.000000472 -0.000000956 -0.000000655 24 6 -0.000000378 -0.000000758 -0.000000761 25 6 -0.000000239 -0.000000597 -0.000000410 26 6 0.000000128 0.000000486 0.000000192 27 6 0.000000125 0.000000556 0.000000113 28 6 0.000000097 0.000000753 0.000000278 29 6 0.000000243 0.000000970 0.000000320 30 6 0.000000282 0.000000935 0.000000341 31 6 0.000000125 0.000000715 0.000000396 32 1 0.000000270 -0.000000428 0.000000629 33 1 0.000000361 0.000000310 0.000000697 34 1 -0.000000127 -0.000000021 0.000000047 35 1 0.000000013 0.000000511 0.000000030 36 1 -0.000000140 -0.000000371 -0.000000258 37 1 -0.000000203 -0.000000756 -0.000000307 38 1 -0.000000276 -0.000001197 -0.000000466 39 1 -0.000000319 -0.000000847 -0.000000601 40 1 -0.000000249 -0.000000421 -0.000000428 41 1 0.000000019 0.000000428 0.000000028 42 1 0.000000246 0.000001136 0.000000421 43 1 0.000000279 0.000001084 0.000000518 44 1 0.000000226 0.000000250 0.000000383 45 1 0.000000116 -0.000000088 0.000000300 46 1 -0.000000180 0.000000421 -0.000000369 47 1 -0.000000179 0.000000560 -0.000000368 48 1 -0.000000072 0.000000710 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000045 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -5.91D-12 DEPred=-1.09D-11 R= 5.40D-01 Trust test= 5.40D-01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.03354632D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 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2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 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-1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11130 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80829 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 D66 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-0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.012297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964715 7.977471 6.695199 2 9 0 -2.003131 10.812763 2.790481 3 9 0 2.382343 9.359624 -0.049468 4 8 0 1.084529 8.430858 4.470820 5 7 0 1.112607 11.208239 5.094553 6 7 0 2.114114 10.936107 5.958488 7 7 0 2.699027 12.629230 4.575616 8 7 0 -0.487526 7.380559 6.491536 9 7 0 3.764019 4.202885 11.977349 10 6 0 3.038400 11.812941 5.606706 11 6 0 1.479351 12.215169 4.279704 12 6 0 -0.110893 10.438690 5.110345 13 6 0 -0.054231 9.196521 4.177880 14 6 0 -1.351264 8.341292 4.376551 15 6 0 -1.364423 7.115299 3.453923 16 6 0 -1.472841 7.893720 5.807506 17 6 0 -2.182964 7.278234 8.052159 18 6 0 -0.862866 7.032153 7.771471 19 6 0 2.980633 4.685565 11.266065 20 6 0 0.124827 6.437176 8.682566 21 6 0 -0.109502 6.367922 10.064138 22 6 0 0.820644 5.792474 10.914129 23 6 0 2.016763 5.277902 10.392548 24 6 0 2.266446 5.349229 9.015124 25 6 0 1.326673 5.924056 8.173669 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183174 9.291834 1.968386 28 6 0 1.294981 9.718865 0.653794 29 6 0 0.327566 10.500705 0.041344 30 6 0 -0.791199 10.863455 0.784794 31 6 0 -0.900688 10.436252 2.098346 32 1 0 3.989762 11.868489 6.118730 33 1 0 0.834736 12.611520 3.507626 34 1 0 0.911039 7.992848 5.326941 35 1 0 -2.211544 8.973722 4.140458 36 1 0 -2.733148 7.070310 8.958606 37 1 0 -1.019362 6.782850 10.485363 38 1 0 0.631910 5.746206 11.981251 39 1 0 3.191826 4.951962 8.611892 40 1 0 1.515527 5.972922 7.107171 41 1 0 1.958841 8.682253 2.414589 42 1 0 0.449151 10.815766 -0.988880 43 1 0 -1.580380 11.473002 0.358540 44 1 0 -0.939879 11.090006 4.828550 45 1 0 -0.258190 10.114528 6.141987 46 1 0 -0.481603 6.497544 3.633678 47 1 0 -2.257015 6.511264 3.636146 48 1 0 -1.367275 7.422568 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920401 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642176 4.246252 4.793738 0.000000 5 N 5.442837 3.895250 5.611645 2.846696 0.000000 6 N 5.923747 5.196460 6.217136 3.090223 1.350354 7 N 7.629512 5.347574 5.672919 4.499323 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377571 9 N 9.350106 12.702325 13.158470 9.022384 10.172407 10 C 7.206458 5.860761 6.200119 4.067719 2.082461 11 C 6.598668 4.038838 5.264149 3.809648 1.346250 12 C 4.088234 3.016996 5.831318 2.422687 1.445478 13 C 4.036569 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716201 3.810426 5.599017 2.960091 5.057618 16 C 1.738016 4.231366 7.163481 2.935199 4.263670 17 C 1.715054 6.341175 9.529458 4.983076 5.920571 18 C 2.543572 6.356374 8.781549 4.079586 5.339296 19 C 8.190032 11.585162 12.257490 7.987352 9.171824 20 C 3.983391 7.641376 9.480796 4.757583 6.050833 21 C 4.700282 8.732041 10.837186 6.080019 7.044076 22 C 6.074745 9.958447 11.634600 6.967563 7.955075 23 C 6.765588 10.226713 11.217388 6.773260 8.003446 24 C 6.297202 9.318029 9.912796 5.616410 7.143544 25 C 4.981807 7.997860 8.974272 4.478145 6.119589 26 C 5.266006 2.375624 3.626511 2.358306 3.022821 27 C 6.424585 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033973 4.687413 29 C 7.840893 3.617635 2.352110 4.947476 5.162540 30 C 6.927190 2.343956 3.609552 4.798194 4.724127 31 C 5.606858 1.355062 4.068234 3.686641 3.691419 32 H 7.989812 6.935890 6.850173 4.793047 3.124563 33 H 6.787551 3.435595 5.061900 4.297450 2.136527 34 H 4.110211 4.783089 5.739215 0.977188 3.230073 35 H 2.843673 2.290840 6.229623 3.356775 4.117444 36 H 2.449404 7.251528 10.609176 6.046981 6.844209 37 H 4.424574 8.741808 11.366355 6.581566 7.293161 38 H 6.771750 10.820522 12.683020 7.988666 8.802924 39 H 7.122528 9.758350 9.752021 5.804472 7.472337 40 H 4.925496 7.378268 7.964836 3.630091 5.623302 41 H 6.562144 4.514155 2.590321 2.248490 3.778747 42 H 8.874427 4.505248 2.596165 5.991645 6.132077 43 H 7.368064 2.555185 4.509546 5.767775 5.454549 44 H 4.155985 2.315403 6.150320 3.361141 2.073026 45 H 3.492611 3.842518 6.773213 2.725883 2.042647 46 H 4.210575 4.652650 5.473504 2.625125 5.183272 47 H 3.465315 4.391185 6.574234 3.943024 5.961785 48 H 4.611171 3.470748 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432217 0.000000 9 N 9.180695 11.266018 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951109 0.000000 11 C 2.203915 1.321597 5.668710 11.343287 2.086470 12 C 2.432577 3.602784 3.376642 10.052660 3.471741 13 C 3.301280 4.418384 2.972956 10.017343 4.295529 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940695 3.172760 10.364935 6.788752 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.019001 8.034509 2.306626 7.760895 7.335288 18 C 5.233563 7.363956 1.378586 6.863107 6.539268 19 C 8.245635 10.389573 6.487468 1.163013 9.101163 20 C 5.623010 7.863528 2.462835 5.393642 6.844609 21 C 6.532163 8.787246 3.732536 4.832383 7.708841 22 C 7.258678 9.510326 4.877771 3.510084 8.326656 23 C 7.189273 9.399160 5.090238 2.592328 8.164237 24 C 6.370199 8.537843 4.251959 3.511639 7.347979 25 C 5.536041 7.732315 2.870939 4.834363 6.648178 26 C 4.037252 4.386134 4.430075 11.353621 4.670802 27 C 4.414884 4.498185 5.186820 11.521177 4.799502 28 C 5.503857 5.081561 6.536378 12.835306 5.652964 29 C 6.196284 5.542028 7.211426 13.926233 6.328020 30 C 5.934074 5.447015 6.692510 13.798062 6.230424 31 C 4.923371 4.889168 5.367316 12.578118 5.451631 32 H 2.100731 2.150797 6.350324 9.650693 1.081825 33 H 3.232730 2.148603 6.165635 12.289104 3.146427 34 H 3.241762 5.025677 1.920199 8.168919 4.381443 35 H 5.086011 6.137248 3.322345 10.949205 6.145971 36 H 6.887746 8.923044 3.350449 7.716742 8.187707 37 H 6.896435 9.106684 4.073175 5.635866 8.097441 38 H 8.087377 10.319516 5.836198 3.491699 9.123118 39 H 6.634155 8.687625 4.891996 3.494971 7.491843 40 H 5.129424 7.219133 2.524415 5.648662 6.219032 41 H 4.202760 4.560323 4.929566 10.713066 4.599594 42 H 7.145103 6.270104 8.284602 14.927881 7.155440 43 H 6.730302 6.118326 7.453594 14.711014 6.999424 44 H 3.259957 3.959144 4.090250 10.984736 4.117629 45 H 2.517239 4.185974 2.765749 9.229147 3.746817 46 H 5.642990 6.971458 2.991171 9.638860 6.673583 47 H 6.639223 7.929342 3.469873 10.543108 7.748052 48 H 6.090166 6.953731 4.180070 11.327865 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969479 2.522980 1.504239 2.481340 17 C 7.212302 4.789178 4.818856 3.915598 4.673365 18 C 6.673985 4.387659 4.272269 3.671221 4.347378 19 C 10.380656 8.974902 8.933168 8.921607 9.263513 20 C 7.389528 5.369212 5.285663 4.934193 5.478724 21 C 8.377019 6.411804 6.530855 6.146935 6.769664 22 C 9.257457 7.492596 7.598025 7.345310 7.885370 23 C 9.261822 7.685201 7.633262 7.544547 7.934290 24 C 8.377640 6.841173 6.601979 6.599744 6.872348 25 C 7.400296 5.642027 5.346237 5.237603 5.562109 26 C 3.316568 2.517995 1.524987 2.537873 2.998597 27 C 3.738422 3.586334 2.534190 3.623005 3.665293 28 C 4.405990 4.728157 3.809514 4.770665 4.657435 29 C 4.714838 5.088306 4.354032 5.125969 5.096027 30 C 4.381430 4.399276 3.851600 4.424443 4.636971 31 C 3.686117 3.113826 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591897 4.875292 5.920103 34 H 4.387218 2.659587 1.923776 2.478441 3.075063 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130612 5.747288 5.878156 4.951790 5.672475 37 H 8.617648 6.563635 6.822142 6.313199 7.047747 38 H 10.093536 8.353473 8.559676 8.276407 8.864258 39 H 8.628708 7.298833 6.943603 7.075687 7.214158 40 H 6.852849 5.155157 4.629955 4.613454 4.790132 41 H 4.023688 3.825698 2.725092 3.862946 3.818329 42 H 5.547757 6.136479 5.437900 6.176760 6.059785 43 H 5.028747 5.080240 4.700942 5.099462 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078974 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880958 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722888 3.029187 2.503015 3.718048 1.403014 22 C 5.979373 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207345 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248256 5.758513 10.297918 6.766872 27 C 4.873190 7.238630 6.555016 10.530689 7.372203 28 C 6.128029 8.531623 7.907974 11.865741 8.752138 29 C 6.579245 8.992233 8.555867 12.917003 9.551130 30 C 5.874657 8.222251 7.968543 12.737742 9.099772 31 C 4.533177 6.860408 6.616167 11.497048 7.771501 32 H 6.762817 7.931654 7.047674 8.894256 7.142138 33 H 5.733411 7.629104 7.224373 11.296858 8.087428 34 H 2.433856 4.184535 3.169448 7.105950 3.781330 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829287 2.742235 2.729808 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186893 5.883299 4.634008 2.675855 3.408422 40 H 3.782717 4.034313 2.687009 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934541 10.621398 43 H 6.520280 8.783562 8.671074 13.632543 9.877078 44 H 3.385062 5.144562 5.013271 9.890848 6.134807 45 H 2.553281 3.924038 3.538628 8.137554 4.485996 46 H 2.767200 4.798655 4.189571 8.574595 5.085536 47 H 2.690895 4.482733 4.394985 9.433016 5.580771 48 H 3.436289 5.707286 5.403940 10.242486 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039555 9.081594 9.037363 7.929046 6.717930 27 C 8.704107 9.612662 9.368726 8.147032 7.061732 28 C 10.087416 10.996181 10.727835 9.484160 8.423188 29 C 10.850223 11.858669 11.716590 10.527378 9.385022 30 C 10.333478 11.441867 11.462634 10.367941 9.136658 31 C 8.979484 10.111660 10.193815 9.151521 7.888637 32 H 7.913688 8.364037 8.099018 7.338915 6.830161 33 H 9.102855 10.067565 10.128242 9.226223 8.169219 34 H 5.111059 6.005537 5.852685 4.735878 3.543517 35 H 6.804319 8.074473 8.403945 7.546635 6.171404 36 H 2.932417 4.252807 5.275468 5.287840 4.290940 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410170 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255288 9.049226 8.674145 7.400724 6.416719 42 H 11.927473 12.924902 12.753911 11.544075 10.423587 43 H 11.064537 12.225129 12.328828 11.279854 10.015887 44 H 7.099225 8.258181 8.572068 7.795155 6.558515 45 H 5.426089 6.528198 6.829028 6.110383 4.919307 46 H 6.442522 7.429532 7.308330 6.150639 4.920394 47 H 6.778749 7.934587 8.089210 7.123582 5.811777 48 H 7.832749 8.935560 8.935732 7.822553 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641972 5.633955 6.461289 7.226143 7.233157 33 H 3.159579 3.675729 4.089454 4.089972 3.621217 34 H 3.196343 3.611277 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104748 36 H 7.302339 8.314802 9.602634 10.032605 9.217935 37 H 8.342164 9.147954 10.518370 11.167551 10.526368 38 H 10.059761 10.636392 12.022186 12.855320 12.392422 39 H 8.152431 8.185679 9.468511 10.604095 10.586487 40 H 5.899056 6.126398 7.465039 8.475730 8.319300 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987087 4.052825 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654140 4.734222 5.439202 5.222372 47 H 4.008190 4.727356 5.639131 5.959724 5.405589 48 H 2.666692 3.192153 3.927898 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490862 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012590 4.964661 0.000000 35 H 2.833295 7.123864 4.786844 3.481434 0.000000 36 H 7.858157 8.734125 8.552660 5.226869 5.206688 37 H 9.148960 8.367947 9.279002 5.639136 6.817553 38 H 11.046139 9.117383 10.907611 7.028879 8.943160 39 H 9.447348 7.395330 9.501486 5.023930 8.084842 40 H 7.130760 6.469665 7.582295 2.759480 5.630031 41 H 3.369485 5.291257 4.230542 3.170956 4.522797 42 H 3.390732 8.010135 4.857156 6.933383 6.064861 43 H 2.136296 8.022636 4.128650 6.557717 4.576863 44 H 2.807657 5.154800 2.684977 3.642345 2.563057 45 H 4.106987 4.595870 3.790688 2.555958 3.020455 46 H 4.248093 7.417253 6.255345 2.653776 3.062839 47 H 4.428316 8.595657 6.840217 3.884642 2.513980 48 H 3.064998 7.890093 5.743620 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313153 0.000000 38 H 4.713093 2.457440 0.000000 39 H 6.301819 4.959450 4.305412 0.000000 40 H 4.762700 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809927 10.094658 7.337703 5.436665 42 H 11.095402 12.250681 13.926885 11.579347 9.494016 43 H 9.730042 11.174292 13.144498 11.550573 9.240106 44 H 6.035821 7.110376 9.065751 8.310250 6.116019 45 H 4.829702 5.526696 7.346531 6.682450 4.607663 46 H 5.809680 6.878675 8.454963 6.376952 4.040905 47 H 5.372878 6.965437 8.864083 7.541839 5.154600 48 H 6.703389 8.112803 9.925000 8.087706 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987244 4.531877 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494982 6.393855 6.057146 4.767436 4.407279 47 H 4.896819 6.873350 5.984930 4.911369 4.822660 48 H 3.556675 5.131637 4.543202 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496091393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000006 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2286 256. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 0.000000036 -0.000000094 2 9 0.000000202 0.000000716 0.000000353 3 9 0.000000115 0.000000787 0.000000185 4 8 -0.000000038 0.000000165 0.000000061 5 7 0.000000319 0.000000002 0.000000489 6 7 0.000000119 -0.000000243 0.000000469 7 7 0.000000364 -0.000000063 0.000000704 8 7 -0.000000092 -0.000000135 -0.000000388 9 7 -0.000000392 -0.000001472 -0.000000712 10 6 0.000000283 -0.000000266 0.000000588 11 6 0.000000312 0.000000139 0.000000658 12 6 0.000000198 0.000000181 0.000000339 13 6 -0.000000006 0.000000123 0.000000121 14 6 -0.000000086 0.000000366 -0.000000001 15 6 -0.000000119 0.000000554 -0.000000246 16 6 -0.000000086 0.000000131 -0.000000145 17 6 -0.000000214 -0.000000277 -0.000000216 18 6 -0.000000191 -0.000000209 -0.000000262 19 6 -0.000000588 -0.000001169 -0.000000855 20 6 -0.000000224 -0.000000561 -0.000000314 21 6 -0.000000221 -0.000000811 -0.000000330 22 6 -0.000000220 -0.000001061 -0.000000508 23 6 -0.000000221 -0.000001077 -0.000000496 24 6 -0.000000231 -0.000000859 -0.000000358 25 6 -0.000000259 -0.000000546 -0.000000512 26 6 0.000000093 0.000000541 0.000000217 27 6 0.000000079 0.000000531 0.000000169 28 6 0.000000175 0.000000800 0.000000132 29 6 0.000000167 0.000000965 0.000000409 30 6 0.000000219 0.000000919 0.000000485 31 6 0.000000258 0.000000724 0.000000222 32 1 0.000000320 -0.000000463 0.000000631 33 1 0.000000383 0.000000296 0.000000770 34 1 0.000000022 -0.000000040 -0.000000196 35 1 0.000000088 0.000000415 0.000000093 36 1 -0.000000168 -0.000000333 -0.000000301 37 1 -0.000000176 -0.000000800 -0.000000337 38 1 -0.000000305 -0.000001188 -0.000000515 39 1 -0.000000350 -0.000000789 -0.000000629 40 1 -0.000000228 -0.000000378 -0.000000469 41 1 0.000000060 0.000000364 0.000000063 42 1 0.000000254 0.000001144 0.000000405 43 1 0.000000325 0.000001073 0.000000512 44 1 0.000000251 0.000000205 0.000000513 45 1 0.000000161 -0.000000054 0.000000264 46 1 -0.000000160 0.000000381 -0.000000368 47 1 -0.000000153 0.000000551 -0.000000389 48 1 -0.000000081 0.000000685 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001472 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000045 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -4.41D-11 DEPred=-7.01D-12 R= 6.29D+00 Trust test= 6.29D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.10269119D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.313441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977463 6.695197 2 9 0 -2.003127 10.812775 2.790485 3 9 0 2.382337 9.359614 -0.049469 4 8 0 1.084525 8.430852 4.470817 5 7 0 1.112614 11.208233 5.094552 6 7 0 2.114125 10.936098 5.958481 7 7 0 2.699036 12.629218 4.575606 8 7 0 -0.487530 7.380559 6.491536 9 7 0 3.764026 4.202907 11.977354 10 6 0 3.038412 11.812928 5.606694 11 6 0 1.479357 12.215162 4.279701 12 6 0 -0.110888 10.438686 5.110348 13 6 0 -0.054233 9.196519 4.177881 14 6 0 -1.351269 8.341295 4.376553 15 6 0 -1.364433 7.115304 3.453921 16 6 0 -1.472846 7.893719 5.807506 17 6 0 -2.182969 7.278225 8.052157 18 6 0 -0.862870 7.032149 7.771471 19 6 0 2.980638 4.685582 11.266069 20 6 0 0.124824 6.437176 8.682566 21 6 0 -0.109517 6.367896 10.064135 22 6 0 0.820632 5.792454 10.914127 23 6 0 2.016765 5.277913 10.392551 24 6 0 2.266461 5.349264 9.015130 25 6 0 1.326685 5.924086 8.173674 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291828 1.968386 28 6 0 1.294978 9.718860 0.653794 29 6 0 0.327567 10.500707 0.041346 30 6 0 -0.791196 10.863462 0.784798 31 6 0 -0.900686 10.436258 2.098350 32 1 0 3.989778 11.868472 6.118712 33 1 0 0.834738 12.611516 3.507627 34 1 0 0.911036 7.992841 5.326938 35 1 0 -2.211547 8.973727 4.140463 36 1 0 -2.733155 7.070299 8.958603 37 1 0 -1.019390 6.782800 10.485357 38 1 0 0.631887 5.746167 11.981246 39 1 0 3.191852 4.952021 8.611902 40 1 0 1.515550 5.972970 7.107179 41 1 0 1.958833 8.682242 2.414587 42 1 0 0.449153 10.815770 -0.988877 43 1 0 -1.580373 11.473015 0.358545 44 1 0 -0.939874 11.090005 4.828561 45 1 0 -0.258179 10.114522 6.141991 46 1 0 -0.481615 6.497545 3.633673 47 1 0 -2.257027 6.511271 3.636145 48 1 0 -1.367287 7.422575 2.405307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793735 0.000000 5 N 5.442848 3.895247 5.611643 2.846696 0.000000 6 N 5.923760 5.196457 6.217130 3.090223 1.350354 7 N 7.629523 5.347565 5.672912 4.499323 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377570 9 N 9.350106 12.702321 13.158464 9.022380 10.172392 10 C 7.206471 5.860755 6.200110 4.067718 2.082461 11 C 6.598677 4.038830 5.264146 3.809649 1.346250 12 C 4.088242 3.016998 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882003 1.403149 2.499763 14 C 2.848107 3.008112 5.879324 2.439262 3.847802 15 C 3.716195 3.810429 5.599014 2.960091 5.057618 16 C 1.738015 4.231371 7.163480 2.935199 4.263673 17 C 1.715054 6.341181 9.529457 4.983078 5.920579 18 C 2.543572 6.356377 8.781546 4.079587 5.339299 19 C 8.190032 11.585159 12.257485 7.987348 9.171811 20 C 3.983391 7.641377 9.480793 4.757583 6.050831 21 C 4.700281 8.732049 10.837191 6.080027 7.044092 22 C 6.074744 9.958453 11.634603 6.967570 7.955085 23 C 6.765589 10.226711 11.217384 6.773258 8.003436 24 C 6.297204 9.318022 9.912784 5.616399 7.143516 25 C 4.981809 7.997853 8.974260 4.478133 6.119562 26 C 5.266009 2.375624 3.626511 2.358305 3.022818 27 C 6.424585 3.625135 2.348262 2.648240 3.667492 28 C 7.594474 4.079165 1.343870 4.033970 4.687410 29 C 7.840896 3.617635 2.352110 4.947474 5.162536 30 C 6.927194 2.343956 3.609552 4.798193 4.724123 31 C 5.606863 1.355061 4.068234 3.686640 3.691416 32 H 7.989826 6.935884 6.850160 4.793045 3.124562 33 H 6.787557 3.435584 5.061903 4.297450 2.136527 34 H 4.110213 4.783091 5.739211 0.977188 3.230075 35 H 2.843674 2.290845 6.229623 3.356775 4.117444 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741824 11.366366 6.581582 7.293194 38 H 6.771749 10.820531 12.683027 7.988677 8.802944 39 H 7.122531 9.758336 9.752002 5.804453 7.472294 40 H 4.925499 7.378255 7.964816 3.630065 5.623256 41 H 6.562142 4.514155 2.590321 2.248487 3.778747 42 H 8.874430 4.505248 2.596166 5.991643 6.132072 43 H 7.368070 2.555185 4.509546 5.767774 5.454544 44 H 4.155989 2.315408 6.150326 3.361141 2.073026 45 H 3.492624 3.842524 6.773211 2.725880 2.042647 46 H 4.210570 4.652652 5.473499 2.625125 5.183273 47 H 3.465306 4.391189 6.574231 3.943024 5.961786 48 H 4.611166 3.470750 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437861 6.432217 0.000000 9 N 9.180679 11.266002 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951093 0.000000 11 C 2.203915 1.321597 5.668708 11.343272 2.086470 12 C 2.432576 3.602784 3.376638 10.052645 3.471741 13 C 3.301280 4.418382 2.972955 10.017337 4.295528 14 C 4.609171 5.901769 2.478349 10.053093 5.730164 15 C 5.742095 6.940692 3.172763 10.364944 6.788752 16 C 4.705870 6.430173 1.304637 8.894602 5.979295 17 C 6.019014 8.034520 2.306626 7.760896 7.335301 18 C 5.233569 7.363960 1.378587 6.863107 6.539274 19 C 8.245622 10.389560 6.487468 1.163013 9.101149 20 C 5.623011 7.863528 2.462836 5.393642 6.844610 21 C 6.532185 8.787268 3.732538 4.832382 7.708866 22 C 7.258693 9.510342 4.877773 3.510083 8.326674 23 C 7.189263 9.399151 5.090238 2.592327 8.164228 24 C 6.370166 8.537812 4.251958 3.511639 7.347945 25 C 5.536010 7.732286 2.870937 4.834363 6.648147 26 C 4.037249 4.386128 4.430074 11.353616 4.670796 27 C 4.414880 4.498180 5.186818 11.521172 4.799495 28 C 5.503851 5.081552 6.536377 12.835301 5.652955 29 C 6.196277 5.542016 7.211426 13.926228 6.328009 30 C 5.934068 5.447002 6.692510 13.798056 6.230414 31 C 4.923367 4.889159 5.367316 12.578113 5.451623 32 H 2.100731 2.150797 6.350326 9.650675 1.081825 33 H 3.232730 2.148603 6.165632 12.289089 3.146427 34 H 3.241764 5.025679 1.920199 8.168916 4.381445 35 H 5.086013 6.137246 3.322344 10.949204 6.145971 36 H 6.887761 8.923057 3.350449 7.716745 8.187723 37 H 6.896477 9.106726 4.073180 5.635865 8.097487 38 H 8.087404 10.319545 5.836201 3.491699 9.123150 39 H 6.634102 8.687573 4.891993 3.494971 7.491787 40 H 5.129370 7.219082 2.524411 5.648661 6.218977 41 H 4.202757 4.560321 4.929562 10.713061 4.599590 42 H 7.145096 6.270091 8.284602 14.927876 7.155427 43 H 6.730295 6.118312 7.453595 14.711009 6.999413 44 H 3.259957 3.959145 4.090243 10.984718 4.117629 45 H 2.517238 4.185974 2.765744 9.229127 3.746817 46 H 5.642991 6.971456 2.991176 9.638872 6.673582 47 H 6.639225 7.929340 3.469876 10.543121 7.748052 48 H 6.090165 6.953726 4.180073 11.327874 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212310 4.789183 4.818857 3.915598 4.673362 18 C 6.673988 4.387658 4.272268 3.671221 4.347380 19 C 10.380643 8.974889 8.933163 8.921608 9.263522 20 C 7.389527 5.369207 5.285662 4.934194 5.478729 21 C 8.377036 6.411813 6.530862 6.146938 6.769665 22 C 9.257468 7.492599 7.598030 7.345313 7.885373 23 C 9.261813 7.685190 7.633258 7.544548 7.934298 24 C 8.377612 6.841149 6.601967 6.599744 6.872360 25 C 7.400269 5.642003 5.346225 5.237602 5.562121 26 C 3.316564 2.517995 1.524988 2.537874 2.998597 27 C 3.738420 3.586335 2.534189 3.623004 3.665290 28 C 4.405987 4.728158 3.809514 4.770664 4.657433 29 C 4.714831 5.088307 4.354032 5.125970 5.096027 30 C 4.381421 4.399277 3.851600 4.424445 4.636972 31 C 3.686109 3.113828 2.564739 3.127635 3.616818 32 H 3.131193 4.458311 5.221128 6.633467 7.639456 33 H 1.081077 2.860789 3.591896 4.875290 5.920100 34 H 4.387220 2.659586 1.923777 2.478442 3.075064 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130621 5.747293 5.878157 4.951790 5.672472 37 H 8.617683 6.563658 6.822157 6.313204 7.047744 38 H 10.093558 8.353483 8.559684 8.276410 8.864259 39 H 8.628663 7.298799 6.943585 7.075684 7.214173 40 H 6.852803 5.155119 4.629932 4.613452 4.790149 41 H 4.023689 3.825699 2.725091 3.862943 3.818325 42 H 5.547750 6.136480 5.437900 6.176761 6.059785 43 H 5.028737 5.080242 4.700942 5.099465 5.349544 44 H 2.723951 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297914 6.766871 27 C 4.873189 7.238630 6.555015 10.530684 7.372201 28 C 6.128029 8.531622 7.907973 11.865737 8.752136 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222254 7.968544 12.737738 9.099772 31 C 4.533179 6.860411 6.616168 11.497044 7.771501 32 H 6.762822 7.931669 7.047682 8.894242 7.142141 33 H 5.733410 7.629109 7.224373 11.296846 8.087425 34 H 2.433857 4.184538 3.169449 7.105947 3.781330 35 H 2.119229 4.263437 4.332767 9.804144 5.702931 36 H 3.492250 1.080547 2.215559 6.607473 2.940253 37 H 4.829291 2.742230 2.729808 4.583454 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883302 4.634008 2.675855 3.408422 40 H 3.782715 4.034317 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275429 9.765556 6.905901 42 H 7.643512 10.058955 9.632283 13.934536 10.621397 43 H 6.520283 8.783566 8.671076 13.632539 9.877079 44 H 3.385060 5.144562 5.013266 9.890832 6.134798 45 H 2.553284 3.924046 3.538627 8.137536 4.485988 46 H 2.767200 4.798653 4.189574 8.574606 5.085542 47 H 2.690895 4.482729 4.394986 9.433027 5.580777 48 H 3.436289 5.707284 5.403941 10.242494 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081598 9.037360 7.929035 6.717920 27 C 8.704113 9.612666 9.368723 8.147021 7.061721 28 C 10.087422 10.996185 10.727832 9.484149 8.423177 29 C 10.850229 11.858673 11.716587 10.527368 9.385013 30 C 10.333485 11.441871 11.462632 10.367932 9.136649 31 C 8.979491 10.111665 10.193813 9.151512 7.888628 32 H 7.913717 8.364059 8.099009 7.338878 6.830129 33 H 9.102868 10.067574 10.128233 9.226198 8.169194 34 H 5.111068 6.005544 5.852684 4.735867 3.543504 35 H 6.804321 8.074474 8.403944 7.546633 6.171402 36 H 2.932413 4.252806 5.275471 5.287846 4.290946 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255292 9.049229 8.674140 7.400712 6.416706 42 H 11.927479 12.924906 12.753908 11.544065 10.423578 43 H 11.064544 12.225134 12.328826 11.279845 10.015880 44 H 7.099228 8.258180 8.572054 7.795130 6.558490 45 H 5.426097 6.528199 6.829013 6.110353 4.919278 46 H 6.442524 7.429536 7.308340 6.150655 4.920408 47 H 6.778747 7.934589 8.089221 7.123601 5.811794 48 H 7.832751 8.935564 8.935740 7.822564 6.540414 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633947 6.461277 7.226130 7.233145 33 H 3.159577 3.675730 4.089455 4.089968 3.621209 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764715 4.042673 5.000779 5.057818 4.104751 36 H 7.302340 8.314801 9.602633 10.032606 9.217938 37 H 8.342178 9.147967 10.518383 11.167564 10.526382 38 H 10.059770 10.636400 12.022194 12.855328 12.392430 39 H 8.152413 8.185661 9.468493 10.604078 10.586471 40 H 5.899037 6.126377 7.465020 8.475713 8.319285 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987094 4.052832 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324068 3.654136 4.734219 5.439200 5.222371 47 H 4.008190 4.727354 5.639130 5.959724 5.405591 48 H 2.666692 3.192152 3.927897 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490854 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012592 4.964663 0.000000 35 H 2.833298 7.123864 4.786840 3.481434 0.000000 36 H 7.858161 8.734143 8.552665 5.226872 5.206687 37 H 9.148974 8.367999 9.279032 5.639151 6.817557 38 H 11.046147 9.117420 10.907630 7.028889 8.943162 39 H 9.447332 7.395267 9.501446 5.023912 8.084838 40 H 7.130744 6.469607 7.582254 2.759452 5.630027 41 H 3.369485 5.291251 4.230546 3.170952 4.522796 42 H 3.390732 8.010120 4.857152 6.933381 6.064863 43 H 2.136296 8.022624 4.128640 6.557717 4.576867 44 H 2.807663 5.154801 2.684979 3.642344 2.563057 45 H 4.106990 4.595869 3.790688 2.555955 3.020459 46 H 4.248093 7.417252 6.255343 2.653777 3.062839 47 H 4.428318 8.595657 6.840214 3.884643 2.513980 48 H 3.064999 7.890090 5.743617 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313142 0.000000 38 H 4.713088 2.457439 0.000000 39 H 6.301826 4.959450 4.305411 0.000000 40 H 4.762708 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809938 10.094666 7.337683 5.436642 42 H 11.095403 12.250694 13.926893 11.579331 9.494000 43 H 9.730046 11.174307 13.144506 11.550558 9.240092 44 H 6.035821 7.110392 9.065756 8.310215 6.115984 45 H 4.829710 5.526721 7.346540 6.682409 4.607620 46 H 5.809678 6.878673 8.454965 6.376972 4.040927 47 H 5.372873 6.965427 8.864080 7.541863 5.154628 48 H 6.703386 8.112802 9.925001 8.087720 5.702605 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987251 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494976 6.393853 6.057147 4.767436 4.407279 47 H 4.896815 6.873351 5.984933 4.911369 4.822663 48 H 3.556672 5.131637 4.543203 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498918440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000006 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 926 624. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2210 1156. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 0.000000102 -0.000000138 2 9 0.000000244 0.000000653 0.000000434 3 9 0.000000101 0.000000819 0.000000146 4 8 0.000000040 0.000000050 -0.000000074 5 7 0.000000129 0.000000027 0.000000435 6 7 0.000000330 -0.000000286 0.000000466 7 7 0.000000321 -0.000000081 0.000000800 8 7 -0.000000091 -0.000000094 -0.000000057 9 7 -0.000000435 -0.000001484 -0.000000749 10 6 0.000000303 -0.000000219 0.000000581 11 6 0.000000444 0.000000111 0.000000686 12 6 0.000000135 -0.000000000 0.000000341 13 6 0.000000136 0.000000376 0.000000093 14 6 0.000000071 0.000000328 -0.000000089 15 6 -0.000000101 0.000000477 -0.000000280 16 6 -0.000000072 0.000000091 -0.000000130 17 6 -0.000000060 -0.000000197 -0.000000272 18 6 -0.000000142 -0.000000406 -0.000000234 19 6 -0.000000366 -0.000001257 -0.000000645 20 6 -0.000000173 -0.000000561 -0.000000420 21 6 -0.000000237 -0.000000751 -0.000000442 22 6 -0.000000244 -0.000001020 -0.000000491 23 6 -0.000000341 -0.000001032 -0.000000584 24 6 -0.000000390 -0.000000765 -0.000000623 25 6 -0.000000228 -0.000000603 -0.000000396 26 6 0.000000157 0.000000487 0.000000158 27 6 0.000000092 0.000000570 0.000000117 28 6 0.000000132 0.000000724 0.000000330 29 6 0.000000278 0.000000969 0.000000280 30 6 0.000000242 0.000000959 0.000000339 31 6 0.000000139 0.000000680 0.000000470 32 1 0.000000262 -0.000000430 0.000000618 33 1 0.000000374 0.000000301 0.000000709 34 1 -0.000000117 -0.000000011 0.000000016 35 1 0.000000017 0.000000509 0.000000031 36 1 -0.000000131 -0.000000368 -0.000000271 37 1 -0.000000205 -0.000000752 -0.000000306 38 1 -0.000000291 -0.000001185 -0.000000484 39 1 -0.000000352 -0.000000831 -0.000000610 40 1 -0.000000252 -0.000000418 -0.000000431 41 1 0.000000002 0.000000441 0.000000011 42 1 0.000000245 0.000001140 0.000000405 43 1 0.000000266 0.000001093 0.000000508 44 1 0.000000206 0.000000254 0.000000381 45 1 0.000000113 -0.000000086 0.000000307 46 1 -0.000000174 0.000000414 -0.000000368 47 1 -0.000000180 0.000000560 -0.000000366 48 1 -0.000000071 0.000000705 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000043 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -2.14D-11 DEPred=-7.31D-12 R= 2.92D+00 Trust test= 2.92D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.94915352D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.568965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964715 7.977472 6.695199 2 9 0 -2.003131 10.812764 2.790482 3 9 0 2.382342 9.359624 -0.049469 4 8 0 1.084529 8.430858 4.470820 5 7 0 1.112607 11.208239 5.094553 6 7 0 2.114115 10.936108 5.958487 7 7 0 2.699026 12.629231 4.575614 8 7 0 -0.487526 7.380559 6.491536 9 7 0 3.764018 4.202884 11.977350 10 6 0 3.038400 11.812942 5.606704 11 6 0 1.479351 12.215170 4.279703 12 6 0 -0.110892 10.438690 5.110345 13 6 0 -0.054231 9.196520 4.177880 14 6 0 -1.351264 8.341293 4.376551 15 6 0 -1.364423 7.115299 3.453923 16 6 0 -1.472841 7.893720 5.807506 17 6 0 -2.182964 7.278234 8.052160 18 6 0 -0.862866 7.032153 7.771472 19 6 0 2.980632 4.685565 11.266065 20 6 0 0.124827 6.437176 8.682566 21 6 0 -0.109503 6.367919 10.064138 22 6 0 0.820643 5.792472 10.914129 23 6 0 2.016762 5.277902 10.392548 24 6 0 2.266447 5.349231 9.015125 25 6 0 1.326674 5.924058 8.173670 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183174 9.291834 1.968386 28 6 0 1.294980 9.718864 0.653794 29 6 0 0.327566 10.500705 0.041344 30 6 0 -0.791199 10.863455 0.784794 31 6 0 -0.900688 10.436252 2.098347 32 1 0 3.989763 11.868490 6.118727 33 1 0 0.834735 12.611520 3.507626 34 1 0 0.911039 7.992848 5.326941 35 1 0 -2.211544 8.973722 4.140459 36 1 0 -2.733148 7.070310 8.958606 37 1 0 -1.019364 6.782846 10.485362 38 1 0 0.631908 5.746202 11.981250 39 1 0 3.191827 4.951965 8.611893 40 1 0 1.515529 5.972925 7.107172 41 1 0 1.958841 8.682252 2.414589 42 1 0 0.449150 10.815766 -0.988880 43 1 0 -1.580380 11.473002 0.358541 44 1 0 -0.939879 11.090005 4.828550 45 1 0 -0.258189 10.114528 6.141987 46 1 0 -0.481603 6.497544 3.633678 47 1 0 -2.257015 6.511264 3.636147 48 1 0 -1.367275 7.422568 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920400 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642176 4.246252 4.793739 0.000000 5 N 5.442838 3.895249 5.611645 2.846696 0.000000 6 N 5.923747 5.196459 6.217136 3.090223 1.350354 7 N 7.629512 5.347573 5.672919 4.499324 2.192085 8 N 2.556217 5.270189 7.411990 2.767270 4.377571 9 N 9.350106 12.702325 13.158470 9.022384 10.172407 10 C 7.206458 5.860760 6.200119 4.067719 2.082461 11 C 6.598668 4.038837 5.264149 3.809649 1.346250 12 C 4.088234 3.016995 5.831318 2.422687 1.445479 13 C 4.036569 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879325 2.439262 3.847801 15 C 3.716200 3.810426 5.599017 2.960091 5.057618 16 C 1.738016 4.231366 7.163482 2.935199 4.263670 17 C 1.715054 6.341174 9.529458 4.983076 5.920571 18 C 2.543572 6.356373 8.781549 4.079587 5.339297 19 C 8.190032 11.585162 12.257491 7.987352 9.171825 20 C 3.983391 7.641376 9.480797 4.757584 6.050834 21 C 4.700282 8.732042 10.837187 6.080020 7.044078 22 C 6.074745 9.958447 11.634601 6.967564 7.955077 23 C 6.765588 10.226713 11.217389 6.773261 8.003447 24 C 6.297202 9.318029 9.912796 5.616410 7.143543 25 C 4.981807 7.997860 8.974272 4.478145 6.119588 26 C 5.266006 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667494 28 C 7.594473 4.079165 1.343870 4.033973 4.687413 29 C 7.840893 3.617636 2.352110 4.947476 5.162540 30 C 6.927189 2.343956 3.609552 4.798195 4.724127 31 C 5.606858 1.355062 4.068234 3.686641 3.691419 32 H 7.989812 6.935889 6.850172 4.793047 3.124563 33 H 6.787551 3.435593 5.061901 4.297450 2.136527 34 H 4.110211 4.783089 5.739215 0.977188 3.230074 35 H 2.843673 2.290840 6.229623 3.356775 4.117444 36 H 2.449404 7.251527 10.609176 6.046981 6.844210 37 H 4.424574 8.741809 11.366356 6.581568 7.293164 38 H 6.771750 10.820522 12.683021 7.988668 8.802927 39 H 7.122529 9.758349 9.752021 5.804471 7.472336 40 H 4.925496 7.378267 7.964835 3.630090 5.623300 41 H 6.562145 4.514155 2.590321 2.248490 3.778747 42 H 8.874427 4.505248 2.596165 5.991645 6.132076 43 H 7.368063 2.555185 4.509546 5.767775 5.454548 44 H 4.155984 2.315403 6.150320 3.361141 2.073026 45 H 3.492611 3.842518 6.773213 2.725883 2.042647 46 H 4.210575 4.652650 5.473505 2.625125 5.183273 47 H 3.465314 4.391185 6.574234 3.943024 5.961785 48 H 4.611171 3.470749 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437861 6.432218 0.000000 9 N 9.180696 11.266020 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951111 0.000000 11 C 2.203915 1.321597 5.668710 11.343288 2.086470 12 C 2.432577 3.602784 3.376642 10.052659 3.471741 13 C 3.301280 4.418384 2.972956 10.017343 4.295529 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940695 3.172760 10.364934 6.788753 16 C 4.705866 6.430171 1.304637 8.894601 5.979291 17 C 6.019002 8.034510 2.306626 7.760895 7.335289 18 C 5.233564 7.363957 1.378586 6.863106 6.539269 19 C 8.245637 10.389575 6.487468 1.163013 9.101165 20 C 5.623012 7.863529 2.462835 5.393642 6.844611 21 C 6.532166 8.787249 3.732536 4.832383 7.708845 22 C 7.258681 9.510329 4.877771 3.510083 8.326660 23 C 7.189275 9.399162 5.090238 2.592328 8.164239 24 C 6.370199 8.537844 4.251959 3.511639 7.347979 25 C 5.536040 7.732315 2.870939 4.834363 6.648178 26 C 4.037252 4.386134 4.430075 11.353621 4.670801 27 C 4.414884 4.498185 5.186820 11.521177 4.799502 28 C 5.503856 5.081560 6.536378 12.835307 5.652963 29 C 6.196283 5.542027 7.211427 13.926234 6.328019 30 C 5.934073 5.447013 6.692510 13.798062 6.230423 31 C 4.923371 4.889167 5.367316 12.578118 5.451630 32 H 2.100731 2.150797 6.350326 9.650696 1.081825 33 H 3.232730 2.148603 6.165635 12.289104 3.146427 34 H 3.241762 5.025678 1.920199 8.168919 4.381444 35 H 5.086012 6.137247 3.322345 10.949205 6.145971 36 H 6.887748 8.923045 3.350449 7.716742 8.187709 37 H 6.896440 9.106688 4.073176 5.635865 8.097446 38 H 8.087381 10.319521 5.836198 3.491699 9.123123 39 H 6.634153 8.687624 4.891995 3.494971 7.491842 40 H 5.129422 7.219131 2.524415 5.648661 6.219030 41 H 4.202760 4.560323 4.929566 10.713067 4.599594 42 H 7.145103 6.270102 8.284603 14.927882 7.155438 43 H 6.730301 6.118325 7.453594 14.711014 6.999422 44 H 3.259957 3.959144 4.090250 10.984736 4.117629 45 H 2.517239 4.185974 2.765749 9.229146 3.746817 46 H 5.642991 6.971458 2.991171 9.638860 6.673583 47 H 6.639223 7.929342 3.469872 10.543108 7.748052 48 H 6.090166 6.953731 4.180070 11.327865 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969479 2.522980 1.504239 2.481340 17 C 7.212302 4.789179 4.818856 3.915598 4.673364 18 C 6.673986 4.387659 4.272269 3.671221 4.347378 19 C 10.380657 8.974902 8.933168 8.921607 9.263513 20 C 7.389529 5.369212 5.285664 4.934194 5.478724 21 C 8.377021 6.411805 6.530856 6.146936 6.769664 22 C 9.257459 7.492597 7.598026 7.345310 7.885370 23 C 9.261823 7.685201 7.633262 7.544547 7.934290 24 C 8.377640 6.841172 6.601978 6.599744 6.872348 25 C 7.400296 5.642026 5.346237 5.237603 5.562110 26 C 3.316568 2.517995 1.524987 2.537873 2.998597 27 C 3.738422 3.586334 2.534190 3.623005 3.665293 28 C 4.405990 4.728157 3.809514 4.770664 4.657435 29 C 4.714837 5.088306 4.354032 5.125969 5.096027 30 C 4.381429 4.399276 3.851600 4.424443 4.636972 31 C 3.686116 3.113826 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639458 33 H 1.081077 2.860789 3.591897 4.875292 5.920103 34 H 4.387219 2.659586 1.923776 2.478441 3.075063 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130612 5.747288 5.878156 4.951790 5.672475 37 H 8.617652 6.563637 6.822144 6.313199 7.047746 38 H 10.093539 8.353474 8.559677 8.276407 8.864258 39 H 8.628707 7.298832 6.943602 7.075686 7.214158 40 H 6.852847 5.155155 4.629953 4.613454 4.790133 41 H 4.023689 3.825699 2.725092 3.862946 3.818329 42 H 5.547757 6.136479 5.437900 6.176760 6.059786 43 H 5.028746 5.080240 4.700942 5.099462 5.349543 44 H 2.723949 1.091256 2.189299 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078975 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880958 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774560 2.452480 2.424804 23 C 6.327910 5.207345 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248256 5.758514 10.297918 6.766872 27 C 4.873190 7.238630 6.555017 10.530689 7.372204 28 C 6.128029 8.531623 7.907974 11.865742 8.752138 29 C 6.579245 8.992232 8.555867 12.917004 9.551130 30 C 5.874657 8.222251 7.968543 12.737742 9.099772 31 C 4.533177 6.860407 6.616167 11.497048 7.771501 32 H 6.762817 7.931656 7.047676 8.894259 7.142141 33 H 5.733410 7.629104 7.224373 11.296859 8.087429 34 H 2.433856 4.184536 3.169448 7.105950 3.781331 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829288 2.742234 2.729808 4.583455 2.163039 38 H 6.867089 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883299 4.634008 2.675855 3.408421 40 H 3.782716 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275433 9.765562 6.905904 42 H 7.643511 10.058953 9.632283 13.934541 10.621398 43 H 6.520280 8.783562 8.671074 13.632543 9.877078 44 H 3.385062 5.144562 5.013271 9.890848 6.134807 45 H 2.553281 3.924038 3.538628 8.137554 4.485996 46 H 2.767200 4.798655 4.189571 8.574595 5.085536 47 H 2.690895 4.482733 4.394984 9.433016 5.580771 48 H 3.436289 5.707286 5.403940 10.242485 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081595 9.037363 7.929046 6.717930 27 C 8.704108 9.612663 9.368727 8.147032 7.061732 28 C 10.087418 10.996183 10.727836 9.484160 8.423188 29 C 10.850224 11.858669 11.716591 10.527378 9.385022 30 C 10.333479 11.441867 11.462635 10.367941 9.136658 31 C 8.979484 10.111661 10.193815 9.151521 7.888636 32 H 7.913693 8.364042 8.099020 7.338915 6.830162 33 H 9.102856 10.067567 10.128243 9.226223 8.169218 34 H 5.111060 6.005538 5.852686 4.735877 3.543516 35 H 6.804320 8.074473 8.403945 7.546635 6.171404 36 H 2.932417 4.252807 5.275468 5.287840 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674145 7.400725 6.416720 42 H 11.927474 12.924902 12.753911 11.544075 10.423587 43 H 11.064537 12.225129 12.328829 11.279854 10.015887 44 H 7.099226 8.258182 8.572068 7.795154 6.558514 45 H 5.426090 6.528199 6.829028 6.110381 4.919305 46 H 6.442522 7.429531 7.308330 6.150640 4.920394 47 H 6.778749 7.934587 8.089210 7.123583 5.811777 48 H 7.832749 8.935560 8.935732 7.822553 6.540405 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641972 5.633954 6.461288 7.226141 7.233156 33 H 3.159579 3.675729 4.089455 4.089972 3.621216 34 H 3.196343 3.611277 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000778 5.057815 4.104748 36 H 7.302339 8.314802 9.602634 10.032604 9.217935 37 H 8.342165 9.147956 10.518371 11.167552 10.526369 38 H 10.059762 10.636393 12.022187 12.855321 12.392423 39 H 8.152430 8.185679 9.468511 10.604095 10.586486 40 H 5.899055 6.126398 7.465038 8.475729 8.319300 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412984 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987087 4.052825 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654140 4.734223 5.439202 5.222372 47 H 4.008190 4.727356 5.639131 5.959724 5.405589 48 H 2.666692 3.192153 3.927898 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012591 4.964662 0.000000 35 H 2.833294 7.123864 4.786843 3.481434 0.000000 36 H 7.858157 8.734127 8.552660 5.226870 5.206688 37 H 9.148961 8.367953 9.279005 5.639137 6.817553 38 H 11.046139 9.117389 10.907614 7.028880 8.943160 39 H 9.447347 7.395329 9.501485 5.023930 8.084842 40 H 7.130759 6.469664 7.582293 2.759478 5.630031 41 H 3.369485 5.291257 4.230543 3.170957 4.522797 42 H 3.390732 8.010134 4.857156 6.933383 6.064860 43 H 2.136296 8.022634 4.128649 6.557717 4.576863 44 H 2.807657 5.154800 2.684977 3.642345 2.563056 45 H 4.106987 4.595870 3.790688 2.555958 3.020455 46 H 4.248093 7.417254 6.255345 2.653776 3.062839 47 H 4.428316 8.595657 6.840216 3.884642 2.513980 48 H 3.064998 7.890093 5.743620 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313152 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301819 4.959450 4.305411 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809929 10.094660 7.337703 5.436665 42 H 11.095402 12.250682 13.926886 11.579347 9.494016 43 H 9.730041 11.174293 13.144498 11.550572 9.240105 44 H 6.035820 7.110377 9.065752 8.310248 6.116017 45 H 4.829703 5.526699 7.346532 6.682447 4.607660 46 H 5.809680 6.878675 8.454962 6.376953 4.040906 47 H 5.372877 6.965436 8.864082 7.541840 5.154602 48 H 6.703389 8.112803 9.924999 8.087706 5.702592 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987245 4.531878 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494982 6.393855 6.057147 4.767436 4.407279 47 H 4.896819 6.873350 5.984930 4.911369 4.822660 48 H 3.556675 5.131637 4.543202 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496075878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000004 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 0.000000052 -0.000000133 2 9 0.000000221 0.000000710 0.000000334 3 9 0.000000133 0.000000781 0.000000173 4 8 -0.000000047 0.000000168 0.000000029 5 7 0.000000346 -0.000000043 0.000000537 6 7 0.000000095 -0.000000191 0.000000400 7 7 0.000000458 -0.000000001 0.000000698 8 7 -0.000000123 -0.000000134 -0.000000321 9 7 -0.000000427 -0.000001453 -0.000000743 10 6 0.000000284 -0.000000340 0.000000652 11 6 0.000000185 0.000000079 0.000000655 12 6 0.000000197 0.000000207 0.000000326 13 6 0.000000019 0.000000214 0.000000150 14 6 -0.000000077 0.000000352 0.000000002 15 6 -0.000000119 0.000000523 -0.000000247 16 6 -0.000000089 0.000000106 -0.000000113 17 6 -0.000000172 -0.000000275 -0.000000231 18 6 -0.000000119 -0.000000227 -0.000000304 19 6 -0.000000339 -0.000001321 -0.000000629 20 6 -0.000000240 -0.000000545 -0.000000377 21 6 -0.000000211 -0.000000818 -0.000000330 22 6 -0.000000353 -0.000000999 -0.000000454 23 6 -0.000000334 -0.000001007 -0.000000575 24 6 -0.000000245 -0.000000825 -0.000000552 25 6 -0.000000265 -0.000000547 -0.000000500 26 6 0.000000114 0.000000510 0.000000244 27 6 0.000000089 0.000000524 0.000000174 28 6 0.000000138 0.000000815 0.000000129 29 6 0.000000161 0.000000965 0.000000412 30 6 0.000000246 0.000000916 0.000000459 31 6 0.000000203 0.000000748 0.000000240 32 1 0.000000326 -0.000000453 0.000000626 33 1 0.000000379 0.000000313 0.000000748 34 1 0.000000024 -0.000000049 -0.000000186 35 1 0.000000078 0.000000418 0.000000091 36 1 -0.000000189 -0.000000340 -0.000000270 37 1 -0.000000192 -0.000000804 -0.000000329 38 1 -0.000000299 -0.000001204 -0.000000506 39 1 -0.000000323 -0.000000793 -0.000000618 40 1 -0.000000223 -0.000000373 -0.000000453 41 1 0.000000065 0.000000358 0.000000065 42 1 0.000000253 0.000001141 0.000000417 43 1 0.000000329 0.000001071 0.000000517 44 1 0.000000273 0.000000190 0.000000520 45 1 0.000000165 -0.000000049 0.000000246 46 1 -0.000000165 0.000000388 -0.000000366 47 1 -0.000000154 0.000000552 -0.000000388 48 1 -0.000000081 0.000000692 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001453 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000048 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 3.18D-11 DEPred=-6.57D-12 R=-4.85D+00 Trust test=-4.85D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.60223977D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 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A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 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3.14088 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 0.00000 0.00000 -0.00000 -0.00000 -3.11635 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D103 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0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.231141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964722 7.977460 6.695196 2 9 0 -2.003125 10.812779 2.790488 3 9 0 2.382333 9.359610 -0.049472 4 8 0 1.084524 8.430850 4.470816 5 7 0 1.112617 11.208231 5.094551 6 7 0 2.114129 10.936094 5.958479 7 7 0 2.699041 12.629214 4.575603 8 7 0 -0.487530 7.380560 6.491537 9 7 0 3.764028 4.202916 11.977357 10 6 0 3.038417 11.812922 5.606691 11 6 0 1.479361 12.215160 4.279700 12 6 0 -0.110885 10.438685 5.110349 13 6 0 -0.054233 9.196518 4.177881 14 6 0 -1.351270 8.341296 4.376553 15 6 0 -1.364436 7.115306 3.453921 16 6 0 -1.472847 7.893719 5.807507 17 6 0 -2.182971 7.278221 8.052155 18 6 0 -0.862871 7.032148 7.771470 19 6 0 2.980639 4.685589 11.266071 20 6 0 0.124824 6.437176 8.682566 21 6 0 -0.109523 6.367886 10.064134 22 6 0 0.820626 5.792446 10.914126 23 6 0 2.016766 5.277917 10.392552 24 6 0 2.266467 5.349279 9.015133 25 6 0 1.326691 5.924098 8.173677 26 6 0 0.066391 9.648061 2.726280 27 6 0 1.183167 9.291826 1.968384 28 6 0 1.294975 9.718858 0.653793 29 6 0 0.327565 10.500708 0.041346 30 6 0 -0.791196 10.863465 0.784799 31 6 0 -0.900686 10.436260 2.098351 32 1 0 3.989784 11.868464 6.118707 33 1 0 0.834742 12.611515 3.507628 34 1 0 0.911035 7.992839 5.326937 35 1 0 -2.211547 8.973730 4.140464 36 1 0 -2.733157 7.070294 8.958600 37 1 0 -1.019401 6.782779 10.485354 38 1 0 0.631877 5.746150 11.981244 39 1 0 3.191863 4.952045 8.611907 40 1 0 1.515560 5.972990 7.107183 41 1 0 1.958830 8.682238 2.414585 42 1 0 0.449150 10.815771 -0.988876 43 1 0 -1.580373 11.473019 0.358548 44 1 0 -0.939872 11.090005 4.828564 45 1 0 -0.258175 10.114521 6.141992 46 1 0 -0.481619 6.497545 3.633671 47 1 0 -2.257031 6.511273 3.636145 48 1 0 -1.367290 7.422578 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920411 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642179 4.246253 4.793735 0.000000 5 N 5.442852 3.895246 5.611644 2.846696 0.000000 6 N 5.923765 5.196456 6.217130 3.090222 1.350354 7 N 7.629528 5.347563 5.672912 4.499322 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350107 12.702319 13.158465 9.022380 10.172386 10 C 7.206476 5.860753 6.200109 4.067717 2.082461 11 C 6.598681 4.038828 5.264147 3.809648 1.346250 12 C 4.088246 3.016997 5.831320 2.422687 1.445478 13 C 4.036574 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008113 5.879324 2.439262 3.847802 15 C 3.716193 3.810430 5.599012 2.960091 5.057618 16 C 1.738015 4.231371 7.163479 2.935200 4.263674 17 C 1.715054 6.341182 9.529456 4.983079 5.920583 18 C 2.543572 6.356377 8.781547 4.079588 5.339299 19 C 8.190033 11.585157 12.257486 7.987348 9.171806 20 C 3.983391 7.641377 9.480794 4.757584 6.050830 21 C 4.700280 8.732052 10.837194 6.080031 7.044098 22 C 6.074744 9.958454 11.634606 6.967573 7.955089 23 C 6.765589 10.226710 11.217385 6.773258 8.003432 24 C 6.297204 9.318018 9.912782 5.616395 7.143504 25 C 4.981809 7.997849 8.974257 4.478128 6.119551 26 C 5.266009 2.375624 3.626511 2.358305 3.022818 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033970 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162536 30 C 6.927195 2.343956 3.609552 4.798193 4.724122 31 C 5.606864 1.355061 4.068234 3.686640 3.691415 32 H 7.989832 6.935883 6.850159 4.793044 3.124562 33 H 6.787561 3.435582 5.061904 4.297451 2.136527 34 H 4.110215 4.783091 5.739211 0.977188 3.230075 35 H 2.843674 2.290846 6.229622 3.356775 4.117444 36 H 2.449403 7.251534 10.609174 6.046984 6.844223 37 H 4.424572 8.741829 11.366372 6.581589 7.293208 38 H 6.771748 10.820534 12.683032 7.988682 8.802952 39 H 7.122531 9.758330 9.751997 5.804446 7.472276 40 H 4.925501 7.378248 7.964810 3.630055 5.623237 41 H 6.562142 4.514155 2.590321 2.248486 3.778748 42 H 8.874430 4.505248 2.596166 5.991643 6.132072 43 H 7.368071 2.555185 4.509546 5.767774 5.454543 44 H 4.155992 2.315408 6.150328 3.361141 2.073026 45 H 3.492630 3.842524 6.773211 2.725879 2.042647 46 H 4.210568 4.652653 5.473497 2.625125 5.183273 47 H 3.465302 4.391190 6.574229 3.943024 5.961786 48 H 4.611164 3.470751 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432216 0.000000 9 N 9.180672 11.265996 7.633309 0.000000 10 C 1.321701 1.358178 5.732460 9.951086 0.000000 11 C 2.203915 1.321597 5.668707 11.343266 2.086470 12 C 2.432576 3.602784 3.376636 10.052640 3.471741 13 C 3.301280 4.418382 2.972954 10.017336 4.295527 14 C 4.609171 5.901769 2.478350 10.053094 5.730164 15 C 5.742095 6.940692 3.172765 10.364947 6.788751 16 C 4.705871 6.430174 1.304637 8.894602 5.979296 17 C 6.019018 8.034524 2.306626 7.760897 7.335306 18 C 5.233570 7.363961 1.378587 6.863107 6.539276 19 C 8.245616 10.389554 6.487468 1.163013 9.101143 20 C 5.623010 7.863527 2.462836 5.393643 6.844610 21 C 6.532193 8.787276 3.732539 4.832382 7.708875 22 C 7.258698 9.510347 4.877774 3.510083 8.326680 23 C 7.189259 9.399147 5.090238 2.592327 8.164223 24 C 6.370152 8.537798 4.251957 3.511639 7.347930 25 C 5.535997 7.732274 2.870936 4.834363 6.648133 26 C 4.037248 4.386127 4.430074 11.353615 4.670795 27 C 4.414880 4.498179 5.186818 11.521172 4.799495 28 C 5.503851 5.081551 6.536376 12.835301 5.652954 29 C 6.196276 5.542014 7.211426 13.926228 6.328008 30 C 5.934067 5.447000 6.692510 13.798056 6.230412 31 C 4.923366 4.889157 5.367316 12.578112 5.451622 32 H 2.100731 2.150797 6.350325 9.650667 1.081825 33 H 3.232730 2.148603 6.165631 12.289084 3.146427 34 H 3.241763 5.025678 1.920199 8.168916 4.381444 35 H 5.086013 6.137245 3.322344 10.949204 6.145971 36 H 6.887766 8.923062 3.350449 7.716746 8.187728 37 H 6.896494 9.106743 4.073181 5.635865 8.097505 38 H 8.087415 10.319556 5.836202 3.491699 9.123162 39 H 6.634080 8.687550 4.891992 3.494972 7.491762 40 H 5.129347 7.219060 2.524409 5.648661 6.218953 41 H 4.202758 4.560321 4.929562 10.713061 4.599591 42 H 7.145095 6.270089 8.284602 14.927876 7.155426 43 H 6.730294 6.118310 7.453595 14.711008 6.999411 44 H 3.259957 3.959146 4.090241 10.984713 4.117629 45 H 2.517238 4.185974 2.765742 9.229122 3.746817 46 H 5.642991 6.971455 2.991178 9.638877 6.673581 47 H 6.639225 7.929339 3.469878 10.543125 7.748051 48 H 6.090165 6.953725 4.180074 11.327878 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897254 3.919184 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212313 4.789186 4.818858 3.915598 4.673361 18 C 6.673988 4.387658 4.272269 3.671221 4.347380 19 C 10.380638 8.974885 8.933162 8.921608 9.263525 20 C 7.389526 5.369205 5.285662 4.934194 5.478730 21 C 8.377042 6.411817 6.530865 6.146939 6.769665 22 C 9.257472 7.492602 7.598032 7.345314 7.885374 23 C 9.261809 7.685187 7.633257 7.544548 7.934301 24 C 8.377600 6.841140 6.601963 6.599744 6.872365 25 C 7.400258 5.641994 5.346220 5.237601 5.562125 26 C 3.316564 2.517996 1.524988 2.537873 2.998596 27 C 3.738421 3.586335 2.534189 3.623003 3.665289 28 C 4.405987 4.728159 3.809514 4.770664 4.657432 29 C 4.714830 5.088308 4.354032 5.125969 5.096026 30 C 4.381420 4.399277 3.851600 4.424445 4.636972 31 C 3.686108 3.113828 2.564739 3.127635 3.616818 32 H 3.131193 4.458311 5.221128 6.633466 7.639455 33 H 1.081077 2.860789 3.591896 4.875289 5.920100 34 H 4.387219 2.659586 1.923776 2.478442 3.075065 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130625 5.747296 5.878159 4.951789 5.672470 37 H 8.617698 6.563668 6.822163 6.313206 7.047743 38 H 10.093567 8.353489 8.559688 8.276411 8.864259 39 H 8.628645 7.298785 6.943578 7.075684 7.214179 40 H 6.852784 5.155105 4.629924 4.613451 4.790155 41 H 4.023690 3.825699 2.725091 3.862942 3.818324 42 H 5.547749 6.136480 5.437900 6.176760 6.059784 43 H 5.028735 5.080242 4.700943 5.099465 5.349545 44 H 2.723951 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730560 4.176701 46 H 6.078972 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801318 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297913 6.766871 27 C 4.873189 7.238630 6.555015 10.530684 7.372201 28 C 6.128028 8.531622 7.907973 11.865737 8.752136 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222255 7.968544 12.737737 9.099771 31 C 4.533179 6.860412 6.616169 11.497043 7.771501 32 H 6.762823 7.931674 7.047684 8.894236 7.142141 33 H 5.733411 7.629112 7.224374 11.296841 8.087424 34 H 2.433858 4.184539 3.169450 7.105947 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829292 2.742228 2.729808 4.583454 2.163039 38 H 6.867092 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782715 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134983 6.275429 9.765557 6.905901 42 H 7.643512 10.058955 9.632283 13.934536 10.621397 43 H 6.520283 8.783567 8.671076 13.632538 9.877079 44 H 3.385060 5.144564 5.013265 9.890827 6.134796 45 H 2.553285 3.924049 3.538627 8.137531 4.485986 46 H 2.767200 4.798651 4.189574 8.574610 5.085544 47 H 2.690895 4.482727 4.394986 9.433032 5.580778 48 H 3.436289 5.707283 5.403942 10.242497 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081601 9.037359 7.929032 6.717916 27 C 8.704116 9.612669 9.368723 8.147017 7.061717 28 C 10.087425 10.996188 10.727832 9.484146 8.423174 29 C 10.850232 11.858675 11.716587 10.527365 9.385010 30 C 10.333487 11.441873 11.462631 10.367929 9.136646 31 C 8.979493 10.111667 10.193812 9.151509 7.888624 32 H 7.913727 8.364066 8.099004 7.338861 6.830114 33 H 9.102874 10.067578 10.128229 9.226187 8.169184 34 H 5.111071 6.005547 5.852683 4.735863 3.543500 35 H 6.804322 8.074475 8.403944 7.546632 6.171401 36 H 2.932412 4.252805 5.275472 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255296 9.049232 8.674141 7.400709 6.416703 42 H 11.927482 12.924908 12.753908 11.544063 10.423575 43 H 11.064546 12.225135 12.328825 11.279842 10.015876 44 H 7.099231 8.258181 8.572050 7.795121 6.558482 45 H 5.426101 6.528201 6.829008 6.110343 4.919267 46 H 6.442524 7.429538 7.308344 6.150661 4.920414 47 H 6.778746 7.934588 8.089224 7.123607 5.811801 48 H 7.832751 8.935565 8.935743 7.822568 6.540418 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641965 5.633946 6.461276 7.226128 7.233143 33 H 3.159577 3.675731 4.089456 4.089969 3.621208 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764714 4.042672 5.000779 5.057818 4.104751 36 H 7.302341 8.314801 9.602633 10.032606 9.217938 37 H 8.342184 9.147973 10.518388 11.167570 10.526388 38 H 10.059774 10.636404 12.022198 12.855333 12.392434 39 H 8.152407 8.185655 9.468488 10.604073 10.586465 40 H 5.899030 6.126370 7.465014 8.475707 8.319279 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740687 3.990158 4.929837 4.987095 4.052833 45 H 3.462661 4.491469 5.717442 6.140856 5.435489 46 H 3.324067 3.654134 4.734218 5.439199 5.222371 47 H 4.008190 4.727352 5.639128 5.959723 5.405591 48 H 2.666691 3.192150 3.927895 4.235059 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490853 0.000000 33 H 3.119215 4.162229 0.000000 34 H 4.435809 5.012591 4.964662 0.000000 35 H 2.833298 7.123864 4.786840 3.481434 0.000000 36 H 7.858161 8.734150 8.552668 5.226874 5.206686 37 H 9.148980 8.368019 9.279045 5.639158 6.817559 38 H 11.046151 9.117434 10.907638 7.028894 8.943163 39 H 9.447326 7.395240 9.501429 5.023906 8.084837 40 H 7.130737 6.469581 7.582237 2.759441 5.630025 41 H 3.369485 5.291251 4.230548 3.170952 4.522795 42 H 3.390732 8.010118 4.857152 6.933381 6.064863 43 H 2.136296 8.022621 4.128638 6.557717 4.576868 44 H 2.807664 5.154801 2.684980 3.642344 2.563057 45 H 4.106990 4.595869 3.790689 2.555954 3.020460 46 H 4.248093 7.417251 6.255343 2.653777 3.062839 47 H 4.428318 8.595656 6.840213 3.884643 2.513980 48 H 3.065000 7.890089 5.743616 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313137 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809945 10.094671 7.337677 5.436634 42 H 11.095403 12.250699 13.926897 11.579326 9.493994 43 H 9.730046 11.174312 13.144510 11.550552 9.240086 44 H 6.035823 7.110401 9.065760 8.310202 6.115970 45 H 4.829714 5.526732 7.346545 6.682394 4.607603 46 H 5.809676 6.878672 8.454965 6.376979 4.040936 47 H 5.372870 6.965423 8.864078 7.541873 5.154638 48 H 6.703384 8.112801 9.925002 8.087725 5.702611 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475166 5.987253 4.531885 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494974 6.393852 6.057147 4.767436 4.407279 47 H 4.896813 6.873350 5.984933 4.911370 4.822664 48 H 3.556671 5.131636 4.543204 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499511762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000008 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3108 757. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000142 0.000000090 -0.000000122 2 9 0.000000235 0.000000655 0.000000448 3 9 0.000000100 0.000000820 0.000000143 4 8 0.000000065 0.000000015 -0.000000075 5 7 0.000000154 0.000000063 0.000000428 6 7 0.000000365 -0.000000311 0.000000466 7 7 0.000000277 -0.000000073 0.000000784 8 7 -0.000000192 -0.000000030 -0.000000174 9 7 -0.000000507 -0.000001443 -0.000000813 10 6 0.000000277 -0.000000231 0.000000594 11 6 0.000000484 0.000000122 0.000000688 12 6 0.000000109 -0.000000039 0.000000366 13 6 0.000000111 0.000000387 0.000000090 14 6 0.000000053 0.000000322 -0.000000068 15 6 -0.000000085 0.000000478 -0.000000269 16 6 0.000000115 0.000000052 -0.000000099 17 6 -0.000000112 -0.000000200 -0.000000202 18 6 -0.000000190 -0.000000375 -0.000000293 19 6 -0.000000266 -0.000001315 -0.000000561 20 6 -0.000000190 -0.000000576 -0.000000309 21 6 -0.000000240 -0.000000744 -0.000000445 22 6 -0.000000249 -0.000001018 -0.000000531 23 6 -0.000000385 -0.000001012 -0.000000586 24 6 -0.000000368 -0.000000776 -0.000000601 25 6 -0.000000220 -0.000000605 -0.000000434 26 6 0.000000094 0.000000534 0.000000159 27 6 0.000000104 0.000000566 0.000000114 28 6 0.000000139 0.000000722 0.000000315 29 6 0.000000235 0.000000990 0.000000300 30 6 0.000000255 0.000000935 0.000000374 31 6 0.000000196 0.000000675 0.000000398 32 1 0.000000266 -0.000000422 0.000000618 33 1 0.000000380 0.000000295 0.000000706 34 1 -0.000000120 -0.000000003 0.000000035 35 1 0.000000010 0.000000510 0.000000024 36 1 -0.000000108 -0.000000374 -0.000000286 37 1 -0.000000190 -0.000000759 -0.000000317 38 1 -0.000000285 -0.000001195 -0.000000467 39 1 -0.000000329 -0.000000838 -0.000000611 40 1 -0.000000252 -0.000000411 -0.000000448 41 1 0.000000014 0.000000438 0.000000014 42 1 0.000000251 0.000001136 0.000000405 43 1 0.000000273 0.000001087 0.000000515 44 1 0.000000202 0.000000261 0.000000355 45 1 0.000000102 -0.000000088 0.000000319 46 1 -0.000000184 0.000000418 -0.000000374 47 1 -0.000000182 0.000000564 -0.000000365 48 1 -0.000000070 0.000000704 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000044 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -7.28D-12 DEPred=-1.23D-11 R= 5.91D-01 Trust test= 5.91D-01 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.07860754D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 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-0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56633 -0.00000 0.00000 0.00000 0.00000 -1.56633 D15 2.57043 0.00000 0.00000 0.00000 0.00000 2.57044 D16 0.53113 0.00000 0.00000 0.00000 0.00000 0.53114 D17 1.54005 -0.00000 0.00000 0.00000 0.00000 1.54006 D18 -0.60637 0.00000 0.00000 0.00000 0.00000 -0.60637 D19 -2.64567 0.00000 0.00000 0.00000 0.00000 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 0.00000 0.00000 -0.00000 -0.00000 0.91814 D31 3.03379 0.00000 0.00000 -0.00000 -0.00000 3.03379 D32 -1.13545 -0.00000 0.00000 -0.00000 -0.00000 -1.13545 D33 3.04831 0.00000 0.00000 -0.00000 -0.00000 3.04830 D34 -1.11923 0.00000 0.00000 -0.00000 -0.00000 -1.11923 D35 0.99472 -0.00000 0.00000 -0.00001 -0.00001 0.99471 D36 -1.14767 0.00000 0.00000 -0.00000 -0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 -0.00000 -0.00000 0.96798 D38 3.08193 -0.00000 0.00000 -0.00001 -0.00001 3.08192 D39 -1.05376 -0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 0.00000 0.00000 0.00000 0.00000 1.01135 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 D66 1.34242 -0.00000 0.00000 -0.00001 -0.00001 1.34241 D67 0.30103 -0.00000 0.00000 -0.00001 -0.00001 0.30103 D68 -2.86857 -0.00000 0.00000 -0.00001 -0.00001 -2.86858 D69 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D70 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02292 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86905 -0.00000 0.00000 -0.00002 -0.00002 2.86903 D74 -0.27414 -0.00000 0.00000 -0.00002 -0.00002 -0.27415 D75 -0.28886 -0.00000 0.00000 -0.00002 -0.00002 -0.28888 D76 2.85114 -0.00000 0.00000 -0.00002 -0.00002 2.85112 D77 3.12941 -0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11182 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11635 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.185744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964716 7.977469 6.695198 2 9 0 -2.003129 10.812768 2.790484 3 9 0 2.382338 9.359619 -0.049471 4 8 0 1.084529 8.430856 4.470819 5 7 0 1.112611 11.208238 5.094552 6 7 0 2.114120 10.936104 5.958484 7 7 0 2.699031 12.629227 4.575611 8 7 0 -0.487527 7.380560 6.491537 9 7 0 3.764020 4.202891 11.977352 10 6 0 3.038406 11.812937 5.606700 11 6 0 1.479354 12.215167 4.279702 12 6 0 -0.110890 10.438689 5.110345 13 6 0 -0.054230 9.196520 4.177880 14 6 0 -1.351265 8.341294 4.376552 15 6 0 -1.364426 7.115301 3.453923 16 6 0 -1.472842 7.893721 5.807507 17 6 0 -2.182966 7.278230 8.052158 18 6 0 -0.862867 7.032152 7.771472 19 6 0 2.980633 4.685570 11.266067 20 6 0 0.124826 6.437176 8.682567 21 6 0 -0.109510 6.367907 10.064137 22 6 0 0.820636 5.792461 10.914128 23 6 0 2.016763 5.277905 10.392550 24 6 0 2.266454 5.349247 9.015128 25 6 0 1.326680 5.924072 8.173673 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183171 9.291831 1.968384 28 6 0 1.294978 9.718862 0.653792 29 6 0 0.327564 10.500705 0.041344 30 6 0 -0.791199 10.863457 0.784795 31 6 0 -0.900688 10.436254 2.098348 32 1 0 3.989770 11.868484 6.118721 33 1 0 0.834737 12.611519 3.507626 34 1 0 0.911039 7.992847 5.326941 35 1 0 -2.211544 8.973725 4.140460 36 1 0 -2.733151 7.070305 8.958605 37 1 0 -1.019378 6.782822 10.485360 38 1 0 0.631896 5.746181 11.981248 39 1 0 3.191839 4.951992 8.611898 40 1 0 1.515540 5.972949 7.107177 41 1 0 1.958838 8.682248 2.414586 42 1 0 0.449148 10.815766 -0.988880 43 1 0 -1.580380 11.473006 0.358543 44 1 0 -0.939876 11.090006 4.828552 45 1 0 -0.258185 10.114527 6.141988 46 1 0 -0.481607 6.497544 3.633677 47 1 0 -2.257020 6.511267 3.636148 48 1 0 -1.367279 7.422571 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920403 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642177 4.246252 4.793739 0.000000 5 N 5.442843 3.895248 5.611646 2.846697 0.000000 6 N 5.923753 5.196458 6.217135 3.090223 1.350354 7 N 7.629518 5.347570 5.672919 4.499324 2.192085 8 N 2.556217 5.270189 7.411990 2.767270 4.377570 9 N 9.350106 12.702324 13.158472 9.022384 10.172404 10 C 7.206464 5.860758 6.200118 4.067719 2.082461 11 C 6.598673 4.038834 5.264150 3.809649 1.346250 12 C 4.088238 3.016995 5.831319 2.422687 1.445479 13 C 4.036571 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879325 2.439262 3.847801 15 C 3.716197 3.810426 5.599016 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935199 4.263671 17 C 1.715054 6.341176 9.529458 4.983077 5.920576 18 C 2.543572 6.356374 8.781549 4.079587 5.339299 19 C 8.190032 11.585161 12.257492 7.987352 9.171821 20 C 3.983391 7.641376 9.480797 4.757584 6.050834 21 C 4.700281 8.732045 10.837192 6.080025 7.044087 22 C 6.074745 9.958450 11.634605 6.967568 7.955084 23 C 6.765588 10.226712 11.217390 6.773261 8.003444 24 C 6.297203 9.318025 9.912794 5.616405 7.143532 25 C 4.981808 7.997855 8.974269 4.478139 6.119577 26 C 5.266007 2.375623 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667494 28 C 7.594473 4.079165 1.343870 4.033973 4.687413 29 C 7.840893 3.617635 2.352110 4.947476 5.162539 30 C 6.927190 2.343956 3.609552 4.798195 4.724126 31 C 5.606859 1.355061 4.068234 3.686641 3.691418 32 H 7.989819 6.935887 6.850170 4.793047 3.124563 33 H 6.787554 3.435591 5.061903 4.297451 2.136527 34 H 4.110212 4.783089 5.739216 0.977188 3.230073 35 H 2.843674 2.290841 6.229622 3.356775 4.117444 36 H 2.449403 7.251529 10.609176 6.046982 6.844215 37 H 4.424573 8.741816 11.366364 6.581576 7.293182 38 H 6.771749 10.820527 12.683028 7.988674 8.802939 39 H 7.122530 9.758342 9.752015 5.804463 7.472317 40 H 4.925498 7.378260 7.964828 3.630078 5.623279 41 H 6.562145 4.514155 2.590321 2.248490 3.778748 42 H 8.874427 4.505248 2.596165 5.991645 6.132076 43 H 7.368064 2.555185 4.509546 5.767775 5.454547 44 H 4.155988 2.315403 6.150322 3.361141 2.073026 45 H 3.492617 3.842518 6.773213 2.725882 2.042647 46 H 4.210572 4.652650 5.473503 2.625125 5.183273 47 H 3.465310 4.391186 6.574232 3.943024 5.961785 48 H 4.611168 3.470749 4.882389 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432218 0.000000 9 N 9.180692 11.266016 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951107 0.000000 11 C 2.203915 1.321597 5.668709 11.343284 2.086470 12 C 2.432577 3.602784 3.376640 10.052656 3.471741 13 C 3.301280 4.418384 2.972956 10.017342 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940694 3.172761 10.364938 6.788752 16 C 4.705867 6.430171 1.304637 8.894602 5.979292 17 C 6.019008 8.034515 2.306626 7.760895 7.335295 18 C 5.233567 7.363959 1.378587 6.863107 6.539272 19 C 8.245633 10.389571 6.487468 1.163013 9.101162 20 C 5.623013 7.863530 2.462835 5.393642 6.844612 21 C 6.532178 8.787261 3.732537 4.832383 7.708857 22 C 7.258690 9.510339 4.877772 3.510084 8.326670 23 C 7.189272 9.399160 5.090238 2.592328 8.164237 24 C 6.370185 8.537830 4.251959 3.511639 7.347965 25 C 5.536027 7.732302 2.870938 4.834363 6.648164 26 C 4.037251 4.386133 4.430075 11.353620 4.670800 27 C 4.414883 4.498185 5.186820 11.521178 4.799501 28 C 5.503856 5.081559 6.536378 12.835307 5.652962 29 C 6.196282 5.542025 7.211427 13.926234 6.328018 30 C 5.934072 5.447011 6.692510 13.798061 6.230421 31 C 4.923369 4.889165 5.367316 12.578117 5.451628 32 H 2.100731 2.150797 6.350325 9.650691 1.081825 33 H 3.232730 2.148603 6.165634 12.289101 3.146427 34 H 3.241761 5.025677 1.920199 8.168919 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887755 8.923052 3.350449 7.716743 8.187716 37 H 6.896461 9.106709 4.073178 5.635865 8.097469 38 H 8.087397 10.319537 5.836200 3.491699 9.123140 39 H 6.634130 8.687601 4.891994 3.494971 7.491817 40 H 5.129396 7.219108 2.524413 5.648661 6.219004 41 H 4.202760 4.560324 4.929566 10.713068 4.599594 42 H 7.145101 6.270101 8.284602 14.927882 7.155436 43 H 6.730300 6.118322 7.453594 14.711013 6.999420 44 H 3.259957 3.959144 4.090248 10.984732 4.117629 45 H 2.517239 4.185974 2.765747 9.229142 3.746818 46 H 5.642991 6.971458 2.991174 9.638864 6.673583 47 H 6.639224 7.929341 3.469874 10.543112 7.748052 48 H 6.090165 6.953730 4.180072 11.327868 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212307 4.789182 4.818857 3.915598 4.673363 18 C 6.673988 4.387660 4.272269 3.671221 4.347378 19 C 10.380654 8.974899 8.933167 8.921608 9.263516 20 C 7.389530 5.369211 5.285664 4.934194 5.478726 21 C 8.377031 6.411811 6.530860 6.146937 6.769663 22 C 9.257467 7.492601 7.598030 7.345312 7.885370 23 C 9.261821 7.685199 7.633262 7.544547 7.934293 24 C 8.377628 6.841163 6.601974 6.599744 6.872353 25 C 7.400284 5.642016 5.346232 5.237602 5.562114 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738423 3.586334 2.534190 3.623005 3.665292 28 C 4.405991 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096027 30 C 4.381427 4.399276 3.851600 4.424443 4.636971 31 C 3.686114 3.113826 2.564738 3.127633 3.616817 32 H 3.131193 4.458312 5.221129 6.633466 7.639457 33 H 1.081077 2.860789 3.591897 4.875291 5.920103 34 H 4.387218 2.659585 1.923776 2.478441 3.075064 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130618 5.747292 5.878158 4.951790 5.672473 37 H 8.617670 6.563650 6.822152 6.313202 7.047744 38 H 10.093552 8.353482 8.559683 8.276409 8.864258 39 H 8.628687 7.298817 6.943595 7.075685 7.214165 40 H 6.852826 5.155138 4.629943 4.613453 4.790140 41 H 4.023690 3.825699 2.725092 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059785 43 H 5.028744 5.080240 4.700942 5.099462 5.349543 44 H 2.723949 1.091256 2.189299 2.815841 4.227070 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078975 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297918 6.766873 27 C 4.873190 7.238631 6.555017 10.530690 7.372204 28 C 6.128029 8.531623 7.907975 11.865742 8.752139 29 C 6.579245 8.992233 8.555867 12.917004 9.551131 30 C 5.874657 8.222252 7.968543 12.737742 9.099772 31 C 4.533177 6.860409 6.616167 11.497047 7.771501 32 H 6.762819 7.931663 7.047679 8.894256 7.142142 33 H 5.733411 7.629108 7.224375 11.296856 8.087429 34 H 2.433856 4.184537 3.169449 7.105950 3.781331 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829289 2.742232 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034315 2.687010 4.593497 2.152080 41 H 4.889797 7.134986 6.275433 9.765563 6.905905 42 H 7.643511 10.058954 9.632283 13.934542 10.621399 43 H 6.520280 8.783563 8.671074 13.632543 9.877078 44 H 3.385061 5.144564 5.013271 9.890844 6.134805 45 H 2.553282 3.924043 3.538629 8.137549 4.485994 46 H 2.767200 4.798653 4.189572 8.574599 5.085538 47 H 2.690895 4.482730 4.394984 9.433020 5.580773 48 H 3.436289 5.707285 5.403940 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081598 9.037363 7.929042 6.717926 27 C 8.704113 9.612667 9.368727 8.147028 7.061728 28 C 10.087422 10.996186 10.727836 9.484157 8.423185 29 C 10.850228 11.858673 11.716591 10.527375 9.385019 30 C 10.333482 11.441870 11.462634 10.367938 9.136654 31 C 8.979488 10.111664 10.193815 9.151517 7.888632 32 H 7.913707 8.364054 8.099018 7.338899 6.830147 33 H 9.102865 10.067574 10.128241 9.226212 8.169208 34 H 5.111064 6.005542 5.852686 4.735873 3.543511 35 H 6.804321 8.074474 8.403945 7.546634 6.171403 36 H 2.932415 4.252806 5.275469 5.287843 4.290943 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255294 9.049231 8.674146 7.400721 6.416715 42 H 11.927478 12.924906 12.753912 11.544072 10.423584 43 H 11.064541 12.225132 12.328828 11.279850 10.015884 44 H 7.099231 8.258185 8.572065 7.795144 6.558504 45 H 5.426097 6.528203 6.829024 6.110371 4.919294 46 H 6.442522 7.429532 7.308334 6.150646 4.920400 47 H 6.778746 7.934586 8.089213 7.123590 5.811784 48 H 7.832749 8.935561 8.935735 7.822558 6.540409 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641970 5.633953 6.461286 7.226139 7.233153 33 H 3.159579 3.675731 4.089456 4.089973 3.621215 34 H 3.196343 3.611277 4.996484 5.879399 5.636409 35 H 2.764713 4.042672 5.000778 5.057815 4.104748 36 H 7.302340 8.314803 9.602634 10.032605 9.217935 37 H 8.342173 9.147963 10.518379 11.167559 10.526376 38 H 10.059768 10.636399 12.022193 12.855327 12.392428 39 H 8.152423 8.185672 9.468505 10.604088 10.586480 40 H 5.899047 6.126389 7.465031 8.475722 8.319292 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929830 4.987088 4.052826 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654138 4.734221 5.439201 5.222372 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666692 3.192152 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490860 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012590 4.964662 0.000000 35 H 2.833294 7.123864 4.786842 3.481434 0.000000 36 H 7.858158 8.734136 8.552664 5.226871 5.206688 37 H 9.148968 8.367978 9.279021 5.639145 6.817556 38 H 11.046145 9.117408 10.907626 7.028886 8.943162 39 H 9.447340 7.395301 9.501468 5.023922 8.084840 40 H 7.130751 6.469636 7.582274 2.759466 5.630029 41 H 3.369485 5.291257 4.230545 3.170957 4.522796 42 H 3.390732 8.010131 4.857156 6.933383 6.064860 43 H 2.136296 8.022632 4.128647 6.557717 4.576863 44 H 2.807658 5.154801 2.684977 3.642344 2.563056 45 H 4.106987 4.595871 3.790688 2.555956 3.020456 46 H 4.248093 7.417253 6.255345 2.653778 3.062839 47 H 4.428316 8.595657 6.840216 3.884643 2.513980 48 H 3.064998 7.890092 5.743620 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313146 0.000000 38 H 4.713090 2.457440 0.000000 39 H 6.301822 4.959450 4.305411 0.000000 40 H 4.762704 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809936 10.094666 7.337696 5.436655 42 H 11.095402 12.250689 13.926892 11.579341 9.494009 43 H 9.730042 11.174300 13.144503 11.550566 9.240098 44 H 6.035823 7.110389 9.065759 8.310234 6.116001 45 H 4.829708 5.526713 7.346540 6.682431 4.607642 46 H 5.809678 6.878673 8.454962 6.376961 4.040916 47 H 5.372874 6.965430 8.864079 7.541850 5.154613 48 H 6.703386 8.112802 9.924999 8.087712 5.702598 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987246 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494980 6.393854 6.057146 4.767435 4.407279 47 H 4.896818 6.873349 5.984930 4.911369 4.822661 48 H 3.556674 5.131637 4.543202 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496003199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000002 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1614 1398. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000063 -0.000000141 2 9 0.000000196 0.000000718 0.000000345 3 9 0.000000122 0.000000788 0.000000176 4 8 -0.000000047 0.000000158 0.000000023 5 7 0.000000350 -0.000000076 0.000000544 6 7 0.000000089 -0.000000171 0.000000363 7 7 0.000000475 0.000000005 0.000000707 8 7 -0.000000122 -0.000000141 -0.000000286 9 7 -0.000000372 -0.000001485 -0.000000695 10 6 0.000000289 -0.000000347 0.000000674 11 6 0.000000167 0.000000064 0.000000676 12 6 0.000000206 0.000000215 0.000000346 13 6 0.000000013 0.000000227 0.000000138 14 6 -0.000000070 0.000000381 -0.000000010 15 6 -0.000000121 0.000000517 -0.000000248 16 6 -0.000000063 0.000000075 -0.000000110 17 6 -0.000000174 -0.000000271 -0.000000238 18 6 -0.000000100 -0.000000227 -0.000000330 19 6 -0.000000598 -0.000001166 -0.000000860 20 6 -0.000000220 -0.000000554 -0.000000384 21 6 -0.000000209 -0.000000821 -0.000000299 22 6 -0.000000195 -0.000001073 -0.000000491 23 6 -0.000000247 -0.000001058 -0.000000515 24 6 -0.000000277 -0.000000832 -0.000000403 25 6 -0.000000218 -0.000000577 -0.000000481 26 6 0.000000143 0.000000494 0.000000251 27 6 0.000000081 0.000000529 0.000000171 28 6 0.000000145 0.000000801 0.000000157 29 6 0.000000183 0.000000963 0.000000396 30 6 0.000000241 0.000000929 0.000000428 31 6 0.000000216 0.000000726 0.000000272 32 1 0.000000323 -0.000000448 0.000000622 33 1 0.000000373 0.000000315 0.000000729 34 1 0.000000029 -0.000000049 -0.000000191 35 1 0.000000074 0.000000416 0.000000089 36 1 -0.000000183 -0.000000341 -0.000000261 37 1 -0.000000204 -0.000000784 -0.000000328 38 1 -0.000000310 -0.000001186 -0.000000534 39 1 -0.000000365 -0.000000781 -0.000000624 40 1 -0.000000237 -0.000000374 -0.000000455 41 1 0.000000059 0.000000367 0.000000058 42 1 0.000000252 0.000001141 0.000000415 43 1 0.000000317 0.000001076 0.000000515 44 1 0.000000265 0.000000198 0.000000506 45 1 0.000000164 -0.000000043 0.000000241 46 1 -0.000000162 0.000000388 -0.000000365 47 1 -0.000000156 0.000000554 -0.000000386 48 1 -0.000000080 0.000000694 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000046 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -1.36D-12 DEPred=-6.19D-12 R= 2.21D-01 Trust test= 2.21D-01 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.22575160D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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0.00000 0.00000 0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.917756D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964723 7.977458 6.695195 2 9 0 -2.003125 10.812779 2.790488 3 9 0 2.382332 9.359609 -0.049472 4 8 0 1.084524 8.430849 4.470815 5 7 0 1.112618 11.208230 5.094552 6 7 0 2.114130 10.936092 5.958479 7 7 0 2.699043 12.629212 4.575604 8 7 0 -0.487530 7.380561 6.491537 9 7 0 3.764029 4.202918 11.977358 10 6 0 3.038418 11.812920 5.606691 11 6 0 1.479362 12.215159 4.279701 12 6 0 -0.110885 10.438686 5.110349 13 6 0 -0.054233 9.196518 4.177881 14 6 0 -1.351270 8.341296 4.376553 15 6 0 -1.364438 7.115306 3.453921 16 6 0 -1.472847 7.893720 5.807507 17 6 0 -2.182972 7.278219 8.052155 18 6 0 -0.862872 7.032148 7.771470 19 6 0 2.980640 4.685590 11.266071 20 6 0 0.124824 6.437177 8.682566 21 6 0 -0.109524 6.367884 10.064134 22 6 0 0.820625 5.792444 10.914126 23 6 0 2.016766 5.277918 10.392553 24 6 0 2.266469 5.349283 9.015134 25 6 0 1.326692 5.924101 8.173677 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183166 9.291826 1.968384 28 6 0 1.294974 9.718858 0.653793 29 6 0 0.327565 10.500707 0.041346 30 6 0 -0.791196 10.863465 0.784799 31 6 0 -0.900686 10.436260 2.098351 32 1 0 3.989785 11.868462 6.118708 33 1 0 0.834744 12.611515 3.507628 34 1 0 0.911035 7.992839 5.326937 35 1 0 -2.211547 8.973731 4.140465 36 1 0 -2.733158 7.070291 8.958600 37 1 0 -1.019404 6.782775 10.485354 38 1 0 0.631875 5.746147 11.981243 39 1 0 3.191866 4.952051 8.611908 40 1 0 1.515562 5.972995 7.107184 41 1 0 1.958830 8.682237 2.414585 42 1 0 0.449150 10.815770 -0.988877 43 1 0 -1.580373 11.473019 0.358548 44 1 0 -0.939870 11.090005 4.828563 45 1 0 -0.258175 10.114521 6.141992 46 1 0 -0.481620 6.497546 3.633671 47 1 0 -2.257032 6.511275 3.636145 48 1 0 -1.367292 7.422579 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920412 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246253 4.793735 0.000000 5 N 5.442854 3.895246 5.611644 2.846696 0.000000 6 N 5.923767 5.196456 6.217130 3.090222 1.350354 7 N 7.629530 5.347564 5.672913 4.499322 2.192085 8 N 2.556217 5.270191 7.411986 2.767269 4.377568 9 N 9.350106 12.702318 13.158464 9.022379 10.172384 10 C 7.206478 5.860754 6.200110 4.067717 2.082461 11 C 6.598683 4.038829 5.264148 3.809648 1.346250 12 C 4.088248 3.016997 5.831320 2.422687 1.445478 13 C 4.036575 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008113 5.879324 2.439262 3.847802 15 C 3.716191 3.810429 5.599012 2.960091 5.057618 16 C 1.738015 4.231371 7.163479 2.935200 4.263674 17 C 1.715054 6.341182 9.529456 4.983079 5.920584 18 C 2.543572 6.356377 8.781547 4.079588 5.339299 19 C 8.190033 11.585156 12.257485 7.987348 9.171804 20 C 3.983391 7.641377 9.480794 4.757584 6.050830 21 C 4.700280 8.732052 10.837195 6.080032 7.044099 22 C 6.074744 9.958454 11.634607 6.967573 7.955089 23 C 6.765589 10.226709 11.217385 6.773258 8.003430 24 C 6.297204 9.318017 9.912781 5.616394 7.143501 25 C 4.981809 7.997848 8.974257 4.478127 6.119548 26 C 5.266010 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033970 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927195 2.343956 3.609552 4.798193 4.724123 31 C 5.606865 1.355061 4.068234 3.686640 3.691416 32 H 7.989833 6.935883 6.850160 4.793044 3.124562 33 H 6.787563 3.435584 5.061905 4.297451 2.136527 34 H 4.110215 4.783091 5.739211 0.977188 3.230074 35 H 2.843674 2.290846 6.229623 3.356775 4.117444 36 H 2.449403 7.251535 10.609174 6.046985 6.844224 37 H 4.424572 8.741830 11.366373 6.581591 7.293211 38 H 6.771748 10.820534 12.683033 7.988683 8.802954 39 H 7.122531 9.758329 9.751995 5.804444 7.472271 40 H 4.925501 7.378247 7.964808 3.630052 5.623232 41 H 6.562142 4.514155 2.590321 2.248486 3.778748 42 H 8.874430 4.505248 2.596166 5.991643 6.132073 43 H 7.368071 2.555185 4.509546 5.767774 5.454543 44 H 4.155995 2.315407 6.150327 3.361141 2.073026 45 H 3.492631 3.842523 6.773211 2.725880 2.042647 46 H 4.210567 4.652652 5.473497 2.625125 5.183273 47 H 3.465300 4.391190 6.574229 3.943024 5.961786 48 H 4.611163 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432215 0.000000 9 N 9.180670 11.265992 7.633308 0.000000 10 C 1.321701 1.358178 5.732458 9.951082 0.000000 11 C 2.203915 1.321597 5.668706 11.343264 2.086470 12 C 2.432576 3.602784 3.376636 10.052639 3.471741 13 C 3.301279 4.418382 2.972954 10.017335 4.295527 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742094 6.940692 3.172765 10.364948 6.788751 16 C 4.705871 6.430174 1.304637 8.894602 5.979296 17 C 6.019019 8.034525 2.306626 7.760896 7.335307 18 C 5.233570 7.363961 1.378587 6.863107 6.539275 19 C 8.245613 10.389551 6.487468 1.163013 9.101140 20 C 5.623009 7.863526 2.462836 5.393642 6.844608 21 C 6.532194 8.787277 3.732539 4.832382 7.708875 22 C 7.258698 9.510347 4.877774 3.510083 8.326680 23 C 7.189257 9.399144 5.090238 2.592327 8.164220 24 C 6.370148 8.537794 4.251957 3.511639 7.347925 25 C 5.535993 7.732270 2.870936 4.834363 6.648129 26 C 4.037248 4.386128 4.430074 11.353614 4.670796 27 C 4.414880 4.498180 5.186818 11.521171 4.799495 28 C 5.503851 5.081553 6.536376 12.835301 5.652955 29 C 6.196277 5.542016 7.211426 13.926227 6.328009 30 C 5.934068 5.447002 6.692510 13.798055 6.230414 31 C 4.923366 4.889158 5.367316 12.578111 5.451622 32 H 2.100731 2.150797 6.350324 9.650663 1.081825 33 H 3.232730 2.148603 6.165631 12.289082 3.146427 34 H 3.241762 5.025677 1.920199 8.168915 4.381443 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887767 8.923063 3.350449 7.716746 8.187730 37 H 6.896497 9.106745 4.073182 5.635864 8.097508 38 H 8.087416 10.319557 5.836202 3.491699 9.123163 39 H 6.634074 8.687544 4.891992 3.494971 7.491755 40 H 5.129341 7.219055 2.524409 5.648661 6.218947 41 H 4.202758 4.560322 4.929562 10.713061 4.599591 42 H 7.145096 6.270091 8.284602 14.927876 7.155427 43 H 6.730295 6.118312 7.453595 14.711007 6.999412 44 H 3.259957 3.959145 4.090242 10.984713 4.117629 45 H 2.517238 4.185974 2.765741 9.229121 3.746817 46 H 5.642991 6.971455 2.991179 9.638878 6.673581 47 H 6.639225 7.929339 3.469879 10.543126 7.748051 48 H 6.090165 6.953726 4.180075 11.327878 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897254 3.919184 2.563630 1.534430 0.000000 16 C 5.452024 2.969482 2.522981 1.504239 2.481340 17 C 7.212314 4.789187 4.818859 3.915598 4.673360 18 C 6.673988 4.387659 4.272269 3.671221 4.347380 19 C 10.380636 8.974884 8.933161 8.921608 9.263526 20 C 7.389525 5.369205 5.285662 4.934194 5.478731 21 C 8.377043 6.411818 6.530866 6.146940 6.769665 22 C 9.257473 7.492603 7.598032 7.345314 7.885374 23 C 9.261807 7.685186 7.633257 7.544548 7.934302 24 C 8.377597 6.841139 6.601962 6.599744 6.872366 25 C 7.400255 5.641993 5.346219 5.237601 5.562127 26 C 3.316564 2.517996 1.524988 2.537873 2.998596 27 C 3.738421 3.586335 2.534189 3.623003 3.665289 28 C 4.405988 4.728159 3.809514 4.770663 4.657431 29 C 4.714831 5.088308 4.354032 5.125969 5.096025 30 C 4.381421 4.399277 3.851600 4.424445 4.636972 31 C 3.686109 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639455 33 H 1.081077 2.860789 3.591896 4.875290 5.920100 34 H 4.387218 2.659585 1.923776 2.478442 3.075066 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130627 5.747298 5.878159 4.951789 5.672470 37 H 8.617700 6.563670 6.822165 6.313206 7.047743 38 H 10.093568 8.353490 8.559689 8.276411 8.864259 39 H 8.628639 7.298783 6.943576 7.075683 7.214180 40 H 6.852779 5.155101 4.629922 4.613450 4.790157 41 H 4.023690 3.825699 2.725091 3.862942 3.818324 42 H 5.547751 6.136480 5.437900 6.176760 6.059784 43 H 5.028736 5.080242 4.700942 5.099465 5.349544 44 H 2.723951 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849022 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718047 1.403015 22 C 5.979375 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944254 3.764506 2.453007 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297912 6.766871 27 C 4.873189 7.238630 6.555015 10.530684 7.372201 28 C 6.128028 8.531623 7.907973 11.865736 8.752136 29 C 6.579246 8.992234 8.555867 12.916998 9.551129 30 C 5.874659 8.222255 7.968544 12.737737 9.099771 31 C 4.533179 6.860412 6.616169 11.497042 7.771501 32 H 6.762823 7.931675 7.047683 8.894232 7.142139 33 H 5.733411 7.629113 7.224374 11.296839 8.087424 34 H 2.433858 4.184540 3.169450 7.105946 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829292 2.742228 2.729808 4.583454 2.163039 38 H 6.867092 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675855 3.408422 40 H 3.782715 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765556 6.905901 42 H 7.643512 10.058955 9.632283 13.934536 10.621397 43 H 6.520284 8.783567 8.671076 13.632538 9.877079 44 H 3.385061 5.144566 5.013267 9.890826 6.134797 45 H 2.553285 3.924051 3.538627 8.137530 4.485986 46 H 2.767200 4.798651 4.189575 8.574611 5.085545 47 H 2.690894 4.482726 4.394987 9.433033 5.580779 48 H 3.436289 5.707282 5.403942 10.242498 6.526976 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081601 9.037359 7.929031 6.717915 27 C 8.704117 9.612669 9.368722 8.147017 7.061716 28 C 10.087426 10.996189 10.727832 9.484146 8.423173 29 C 10.850233 11.858676 11.716587 10.527364 9.385009 30 C 10.333488 11.441874 11.462631 10.367928 9.136645 31 C 8.979494 10.111668 10.193811 9.151508 7.888623 32 H 7.913727 8.364066 8.099001 7.338856 6.830109 33 H 9.102875 10.067578 10.128228 9.226184 8.169182 34 H 5.111072 6.005547 5.852683 4.735862 3.543498 35 H 6.804322 8.074475 8.403944 7.546632 6.171401 36 H 2.932411 4.252805 5.275471 5.287848 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255297 9.049233 8.674141 7.400708 6.416702 42 H 11.927483 12.924909 12.753907 11.544062 10.423574 43 H 11.064547 12.225136 12.328825 11.279841 10.015876 44 H 7.099233 8.258182 8.572050 7.795119 6.558480 45 H 5.426103 6.528202 6.829008 6.110341 4.919265 46 H 6.442525 7.429538 7.308345 6.150662 4.920416 47 H 6.778746 7.934589 8.089225 7.123609 5.811803 48 H 7.832752 8.935565 8.935744 7.822569 6.540420 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641965 5.633946 6.461277 7.226129 7.233145 33 H 3.159577 3.675732 4.089456 4.089970 3.621209 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764714 4.042672 5.000779 5.057818 4.104751 36 H 7.302341 8.314802 9.602634 10.032606 9.217939 37 H 8.342185 9.147974 10.518390 11.167571 10.526389 38 H 10.059775 10.636405 12.022199 12.855334 12.392435 39 H 8.152406 8.185654 9.468486 10.604071 10.586464 40 H 5.899028 6.126368 7.465012 8.475705 8.319277 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990158 4.929836 4.987094 4.052832 45 H 3.462661 4.491469 5.717443 6.140856 5.435489 46 H 3.324067 3.654134 4.734217 5.439198 5.222370 47 H 4.008189 4.727352 5.639128 5.959723 5.405590 48 H 2.666691 3.192150 3.927895 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490853 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012590 4.964662 0.000000 35 H 2.833298 7.123864 4.786841 3.481434 0.000000 36 H 7.858162 8.734151 8.552670 5.226874 5.206687 37 H 9.148981 8.368021 9.279047 5.639159 6.817559 38 H 11.046152 9.117435 10.907639 7.028894 8.943163 39 H 9.447325 7.395232 9.501425 5.023904 8.084837 40 H 7.130736 6.469574 7.582233 2.759439 5.630025 41 H 3.369485 5.291251 4.230548 3.170952 4.522795 42 H 3.390732 8.010120 4.857153 6.933381 6.064863 43 H 2.136296 8.022623 4.128640 6.557717 4.576868 44 H 2.807663 5.154801 2.684979 3.642344 2.563057 45 H 4.106989 4.595870 3.790688 2.555954 3.020459 46 H 4.248093 7.417251 6.255343 2.653779 3.062839 47 H 4.428318 8.595656 6.840214 3.884644 2.513980 48 H 3.064999 7.890089 5.743616 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762712 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809946 10.094672 7.337675 5.436632 42 H 11.095404 12.250701 13.926898 11.579324 9.493993 43 H 9.730047 11.174313 13.144510 11.550551 9.240085 44 H 6.035826 7.110404 9.065762 8.310200 6.115967 45 H 4.829716 5.526735 7.346547 6.682392 4.607600 46 H 5.809675 6.878672 8.454966 6.376982 4.040938 47 H 5.372869 6.965422 8.864078 7.541875 5.154641 48 H 6.703383 8.112801 9.925002 8.087727 5.702613 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987252 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494974 6.393851 6.057146 4.767436 4.407279 47 H 4.896813 6.873349 5.984933 4.911370 4.822663 48 H 3.556671 5.131636 4.543203 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499526918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000002 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3147 761. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 0.000000084 -0.000000113 2 9 0.000000246 0.000000650 0.000000439 3 9 0.000000111 0.000000813 0.000000142 4 8 0.000000051 0.000000040 -0.000000045 5 7 0.000000160 0.000000045 0.000000418 6 7 0.000000347 -0.000000313 0.000000503 7 7 0.000000275 -0.000000097 0.000000791 8 7 -0.000000158 -0.000000053 -0.000000179 9 7 -0.000000493 -0.000001449 -0.000000800 10 6 0.000000280 -0.000000205 0.000000560 11 6 0.000000493 0.000000159 0.000000678 12 6 0.000000113 -0.000000028 0.000000357 13 6 0.000000104 0.000000329 0.000000088 14 6 0.000000050 0.000000327 -0.000000064 15 6 -0.000000093 0.000000489 -0.000000276 16 6 0.000000057 0.000000093 -0.000000121 17 6 -0.000000115 -0.000000209 -0.000000218 18 6 -0.000000194 -0.000000370 -0.000000252 19 6 -0.000000203 -0.000001357 -0.000000505 20 6 -0.000000204 -0.000000567 -0.000000325 21 6 -0.000000250 -0.000000741 -0.000000443 22 6 -0.000000333 -0.000000981 -0.000000500 23 6 -0.000000382 -0.000001014 -0.000000586 24 6 -0.000000343 -0.000000777 -0.000000672 25 6 -0.000000241 -0.000000590 -0.000000457 26 6 0.000000087 0.000000542 0.000000155 27 6 0.000000103 0.000000565 0.000000118 28 6 0.000000140 0.000000733 0.000000303 29 6 0.000000230 0.000000988 0.000000302 30 6 0.000000247 0.000000938 0.000000386 31 6 0.000000190 0.000000685 0.000000399 32 1 0.000000262 -0.000000432 0.000000618 33 1 0.000000381 0.000000289 0.000000719 34 1 -0.000000113 -0.000000004 0.000000009 35 1 0.000000018 0.000000502 0.000000031 36 1 -0.000000113 -0.000000370 -0.000000291 37 1 -0.000000182 -0.000000765 -0.000000320 38 1 -0.000000285 -0.000001194 -0.000000460 39 1 -0.000000318 -0.000000844 -0.000000616 40 1 -0.000000249 -0.000000412 -0.000000447 41 1 0.000000017 0.000000432 0.000000016 42 1 0.000000250 0.000001137 0.000000403 43 1 0.000000278 0.000001084 0.000000514 44 1 0.000000199 0.000000256 0.000000372 45 1 0.000000108 -0.000000086 0.000000317 46 1 -0.000000177 0.000000412 -0.000000372 47 1 -0.000000177 0.000000562 -0.000000367 48 1 -0.000000071 0.000000699 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000043 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 3.23D-11 DEPred=-6.92D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.77767417D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.537622D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977468 6.695198 2 9 0 -2.003128 10.812769 2.790485 3 9 0 2.382337 9.359618 -0.049472 4 8 0 1.084528 8.430855 4.470818 5 7 0 1.112612 11.208237 5.094551 6 7 0 2.114121 10.936103 5.958483 7 7 0 2.699033 12.629225 4.575610 8 7 0 -0.487527 7.380561 6.491538 9 7 0 3.764020 4.202893 11.977353 10 6 0 3.038408 11.812936 5.606699 11 6 0 1.479356 12.215167 4.279701 12 6 0 -0.110889 10.438689 5.110345 13 6 0 -0.054230 9.196520 4.177880 14 6 0 -1.351265 8.341295 4.376553 15 6 0 -1.364427 7.115302 3.453924 16 6 0 -1.472842 7.893722 5.807507 17 6 0 -2.182966 7.278229 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980634 4.685571 11.266068 20 6 0 0.124826 6.437176 8.682567 21 6 0 -0.109512 6.367903 10.064137 22 6 0 0.820634 5.792458 10.914128 23 6 0 2.016763 5.277906 10.392551 24 6 0 2.266456 5.349251 9.015129 25 6 0 1.326682 5.924076 8.173674 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183171 9.291831 1.968384 28 6 0 1.294977 9.718861 0.653792 29 6 0 0.327564 10.500704 0.041343 30 6 0 -0.791199 10.863457 0.784796 31 6 0 -0.900688 10.436254 2.098348 32 1 0 3.989772 11.868482 6.118720 33 1 0 0.834739 12.611519 3.507625 34 1 0 0.911038 7.992847 5.326941 35 1 0 -2.211544 8.973726 4.140461 36 1 0 -2.733152 7.070303 8.958604 37 1 0 -1.019381 6.782815 10.485359 38 1 0 0.631892 5.746175 11.981248 39 1 0 3.191843 4.952000 8.611900 40 1 0 1.515543 5.972955 7.107178 41 1 0 1.958837 8.682247 2.414586 42 1 0 0.449148 10.815766 -0.988880 43 1 0 -1.580379 11.473007 0.358543 44 1 0 -0.939875 11.090006 4.828553 45 1 0 -0.258184 10.114527 6.141988 46 1 0 -0.481609 6.497545 3.633677 47 1 0 -2.257021 6.511268 3.636148 48 1 0 -1.367280 7.422572 2.405308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642177 4.246252 4.793739 0.000000 5 N 5.442844 3.895248 5.611645 2.846696 0.000000 6 N 5.923755 5.196458 6.217135 3.090223 1.350354 7 N 7.629519 5.347570 5.672919 4.499324 2.192085 8 N 2.556217 5.270189 7.411990 2.767270 4.377570 9 N 9.350106 12.702323 13.158472 9.022384 10.172403 10 C 7.206466 5.860758 6.200118 4.067719 2.082461 11 C 6.598674 4.038834 5.264150 3.809649 1.346250 12 C 4.088240 3.016995 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879325 2.439262 3.847801 15 C 3.716196 3.810426 5.599016 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935199 4.263671 17 C 1.715054 6.341176 9.529459 4.983078 5.920578 18 C 2.543572 6.356374 8.781549 4.079588 5.339299 19 C 8.190032 11.585160 12.257492 7.987351 9.171820 20 C 3.983391 7.641376 9.480797 4.757584 6.050835 21 C 4.700281 8.732046 10.837193 6.080026 7.044090 22 C 6.074745 9.958451 11.634606 6.967569 7.955086 23 C 6.765588 10.226712 11.217390 6.773261 8.003444 24 C 6.297203 9.318024 9.912792 5.616404 7.143528 25 C 4.981808 7.997854 8.974267 4.478138 6.119573 26 C 5.266008 2.375623 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033973 4.687413 29 C 7.840894 3.617635 2.352110 4.947476 5.162539 30 C 6.927191 2.343956 3.609552 4.798195 4.724126 31 C 5.606860 1.355061 4.068234 3.686641 3.691418 32 H 7.989821 6.935887 6.850170 4.793047 3.124563 33 H 6.787556 3.435591 5.061903 4.297451 2.136527 34 H 4.110212 4.783089 5.739216 0.977188 3.230073 35 H 2.843674 2.290841 6.229622 3.356775 4.117444 36 H 2.449403 7.251530 10.609176 6.046983 6.844217 37 H 4.424573 8.741818 11.366366 6.581578 7.293187 38 H 6.771749 10.820528 12.683029 7.988675 8.802943 39 H 7.122530 9.758340 9.752013 5.804461 7.472312 40 H 4.925498 7.378258 7.964826 3.630074 5.623273 41 H 6.562145 4.514155 2.590321 2.248490 3.778748 42 H 8.874427 4.505248 2.596165 5.991645 6.132076 43 H 7.368065 2.555185 4.509546 5.767775 5.454547 44 H 4.155989 2.315403 6.150322 3.361141 2.073026 45 H 3.492619 3.842518 6.773213 2.725883 2.042647 46 H 4.210571 4.652650 5.473503 2.625125 5.183273 47 H 3.465308 4.391186 6.574232 3.943024 5.961785 48 H 4.611167 3.470749 4.882389 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432217 0.000000 9 N 9.180691 11.266015 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951106 0.000000 11 C 2.203915 1.321597 5.668709 11.343283 2.086470 12 C 2.432577 3.602784 3.376640 10.052655 3.471741 13 C 3.301280 4.418383 2.972956 10.017342 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940694 3.172762 10.364939 6.788752 16 C 4.705867 6.430172 1.304637 8.894602 5.979292 17 C 6.019010 8.034517 2.306626 7.760895 7.335297 18 C 5.233568 7.363960 1.378587 6.863107 6.539273 19 C 8.245632 10.389570 6.487468 1.163013 9.101160 20 C 5.623013 7.863530 2.462835 5.393642 6.844612 21 C 6.532181 8.787264 3.732538 4.832382 7.708861 22 C 7.258692 9.510341 4.877772 3.510083 8.326673 23 C 7.189272 9.399159 5.090238 2.592328 8.164236 24 C 6.370181 8.537826 4.251958 3.511639 7.347960 25 C 5.536023 7.732299 2.870938 4.834363 6.648160 26 C 4.037251 4.386133 4.430075 11.353620 4.670800 27 C 4.414883 4.498185 5.186820 11.521178 4.799500 28 C 5.503855 5.081559 6.536378 12.835307 5.652962 29 C 6.196282 5.542025 7.211427 13.926234 6.328017 30 C 5.934072 5.447011 6.692510 13.798061 6.230421 31 C 4.923369 4.889165 5.367316 12.578117 5.451628 32 H 2.100731 2.150797 6.350325 9.650690 1.081825 33 H 3.232730 2.148603 6.165634 12.289100 3.146427 34 H 3.241761 5.025677 1.920199 8.168919 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887757 8.923054 3.350449 7.716743 8.187719 37 H 6.896467 9.106715 4.073178 5.635865 8.097475 38 H 8.087401 10.319541 5.836200 3.491699 9.123145 39 H 6.634124 8.687594 4.891994 3.494971 7.491810 40 H 5.129389 7.219101 2.524412 5.648661 6.218997 41 H 4.202760 4.560324 4.929566 10.713067 4.599594 42 H 7.145101 6.270100 8.284602 14.927882 7.155436 43 H 6.730299 6.118322 7.453594 14.711013 6.999420 44 H 3.259957 3.959144 4.090247 10.984731 4.117629 45 H 2.517240 4.185974 2.765747 9.229141 3.746818 46 H 5.642991 6.971458 2.991174 9.638865 6.673583 47 H 6.639224 7.929341 3.469875 10.543113 7.748052 48 H 6.090165 6.953729 4.180072 11.327869 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212308 4.789183 4.818858 3.915598 4.673362 18 C 6.673988 4.387660 4.272270 3.671221 4.347378 19 C 10.380653 8.974898 8.933167 8.921608 9.263517 20 C 7.389530 5.369211 5.285664 4.934194 5.478726 21 C 8.377034 6.411813 6.530862 6.146938 6.769663 22 C 9.257469 7.492603 7.598031 7.345312 7.885370 23 C 9.261820 7.685198 7.633261 7.544547 7.934294 24 C 8.377625 6.841161 6.601972 6.599744 6.872354 25 C 7.400281 5.642014 5.346230 5.237602 5.562116 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738423 3.586334 2.534190 3.623005 3.665292 28 C 4.405991 4.728158 3.809514 4.770664 4.657434 29 C 4.714836 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399276 3.851600 4.424443 4.636971 31 C 3.686114 3.113826 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221129 6.633466 7.639457 33 H 1.081077 2.860789 3.591897 4.875291 5.920103 34 H 4.387218 2.659585 1.923776 2.478442 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130620 5.747294 5.878158 4.951790 5.672472 37 H 8.617675 6.563654 6.822154 6.313203 7.047744 38 H 10.093556 8.353485 8.559684 8.276409 8.864257 39 H 8.628682 7.298813 6.943592 7.075685 7.214166 40 H 6.852820 5.155133 4.629940 4.613452 4.790142 41 H 4.023690 3.825699 2.725092 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059785 43 H 5.028743 5.080240 4.700942 5.099462 5.349543 44 H 2.723949 1.091256 2.189299 2.815841 4.227070 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078975 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979374 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763791 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297918 6.766873 27 C 4.873190 7.238631 6.555017 10.530690 7.372204 28 C 6.128029 8.531623 7.907975 11.865742 8.752139 29 C 6.579245 8.992233 8.555867 12.917004 9.551131 30 C 5.874657 8.222252 7.968543 12.737742 9.099772 31 C 4.533177 6.860409 6.616168 11.497047 7.771501 32 H 6.762819 7.931664 7.047680 8.894254 7.142143 33 H 5.733411 7.629109 7.224375 11.296855 8.087429 34 H 2.433856 4.184537 3.169449 7.105950 3.781331 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867091 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034316 2.687010 4.593497 2.152080 41 H 4.889797 7.134986 6.275433 9.765563 6.905905 42 H 7.643511 10.058954 9.632283 13.934541 10.621399 43 H 6.520280 8.783563 8.671074 13.632542 9.877079 44 H 3.385062 5.144565 5.013271 9.890843 6.134805 45 H 2.553282 3.924044 3.538630 8.137549 4.485994 46 H 2.767200 4.798652 4.189572 8.574600 5.085538 47 H 2.690895 4.482729 4.394984 9.433020 5.580773 48 H 3.436289 5.707284 5.403940 10.242489 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081599 9.037363 7.929040 6.717924 27 C 8.704114 9.612668 9.368727 8.147027 7.061727 28 C 10.087423 10.996187 10.727836 9.484156 8.423183 29 C 10.850229 11.858674 11.716591 10.527374 9.385018 30 C 10.333483 11.441871 11.462634 10.367937 9.136653 31 C 8.979489 10.111665 10.193815 9.151516 7.888631 32 H 7.913710 8.364057 8.099017 7.338895 6.830143 33 H 9.102867 10.067576 10.128240 9.226209 8.169205 34 H 5.111066 6.005543 5.852686 4.735872 3.543509 35 H 6.804321 8.074474 8.403945 7.546634 6.171403 36 H 2.932414 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255295 9.049232 8.674146 7.400720 6.416714 42 H 11.927479 12.924907 12.753912 11.544071 10.423583 43 H 11.064542 12.225133 12.328828 11.279849 10.015882 44 H 7.099233 8.258186 8.572064 7.795142 6.558502 45 H 5.426099 6.528204 6.829024 6.110368 4.919291 46 H 6.442521 7.429533 7.308334 6.150647 4.920402 47 H 6.778746 7.934585 8.089214 7.123592 5.811786 48 H 7.832749 8.935561 8.935736 7.822559 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641970 5.633953 6.461286 7.226139 7.233153 33 H 3.159579 3.675731 4.089456 4.089972 3.621215 34 H 3.196343 3.611277 4.996484 5.879399 5.636409 35 H 2.764713 4.042672 5.000778 5.057815 4.104748 36 H 7.302340 8.314803 9.602634 10.032605 9.217936 37 H 8.342175 9.147965 10.518381 11.167562 10.526379 38 H 10.059770 10.636401 12.022195 12.855329 12.392429 39 H 8.152421 8.185670 9.468503 10.604086 10.586478 40 H 5.899044 6.126386 7.465028 8.475720 8.319290 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990153 4.929830 4.987088 4.052826 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324068 3.654138 4.734221 5.439201 5.222371 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666692 3.192152 3.927896 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490859 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012590 4.964661 0.000000 35 H 2.833295 7.123864 4.786842 3.481434 0.000000 36 H 7.858159 8.734138 8.552666 5.226871 5.206688 37 H 9.148970 8.367985 9.279026 5.639147 6.817557 38 H 11.046146 9.117414 10.907629 7.028887 8.943162 39 H 9.447338 7.395293 9.501462 5.023920 8.084840 40 H 7.130749 6.469628 7.582269 2.759462 5.630028 41 H 3.369485 5.291256 4.230545 3.170957 4.522796 42 H 3.390732 8.010131 4.857156 6.933383 6.064860 43 H 2.136296 8.022631 4.128647 6.557717 4.576863 44 H 2.807658 5.154801 2.684977 3.642344 2.563056 45 H 4.106987 4.595871 3.790688 2.555956 3.020456 46 H 4.248093 7.417253 6.255345 2.653778 3.062839 47 H 4.428316 8.595657 6.840216 3.884644 2.513980 48 H 3.064998 7.890092 5.743619 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313145 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212022 8.809938 10.094668 7.337693 5.436653 42 H 11.095403 12.250691 13.926893 11.579339 9.494007 43 H 9.730043 11.174302 13.144505 11.550564 9.240096 44 H 6.035825 7.110392 9.065761 8.310230 6.115997 45 H 4.829709 5.526717 7.346543 6.682427 4.607637 46 H 5.809677 6.878672 8.454962 6.376963 4.040918 47 H 5.372872 6.965428 8.864078 7.541853 5.154617 48 H 6.703386 8.112801 9.924999 8.087713 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987246 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494980 6.393854 6.057146 4.767435 4.407279 47 H 4.896818 6.873349 5.984930 4.911369 4.822661 48 H 3.556674 5.131636 4.543202 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495963692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000001 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3463 3388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3052 2483. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 0.000000070 -0.000000134 2 9 0.000000190 0.000000720 0.000000352 3 9 0.000000117 0.000000791 0.000000181 4 8 -0.000000048 0.000000159 0.000000020 5 7 0.000000360 -0.000000071 0.000000561 6 7 0.000000065 -0.000000162 0.000000338 7 7 0.000000490 0.000000024 0.000000699 8 7 -0.000000117 -0.000000149 -0.000000228 9 7 -0.000000405 -0.000001465 -0.000000727 10 6 0.000000294 -0.000000364 0.000000690 11 6 0.000000138 0.000000034 0.000000677 12 6 0.000000229 0.000000233 0.000000341 13 6 0.000000022 0.000000223 0.000000144 14 6 -0.000000063 0.000000377 -0.000000026 15 6 -0.000000122 0.000000520 -0.000000248 16 6 -0.000000064 0.000000060 -0.000000102 17 6 -0.000000136 -0.000000274 -0.000000246 18 6 -0.000000080 -0.000000239 -0.000000349 19 6 -0.000000396 -0.000001289 -0.000000675 20 6 -0.000000223 -0.000000549 -0.000000397 21 6 -0.000000217 -0.000000806 -0.000000373 22 6 -0.000000317 -0.000001015 -0.000000446 23 6 -0.000000317 -0.000001016 -0.000000586 24 6 -0.000000273 -0.000000817 -0.000000549 25 6 -0.000000281 -0.000000548 -0.000000471 26 6 0.000000147 0.000000487 0.000000251 27 6 0.000000084 0.000000531 0.000000166 28 6 0.000000138 0.000000805 0.000000153 29 6 0.000000193 0.000000956 0.000000400 30 6 0.000000244 0.000000930 0.000000422 31 6 0.000000215 0.000000724 0.000000269 32 1 0.000000329 -0.000000445 0.000000626 33 1 0.000000374 0.000000321 0.000000730 34 1 0.000000022 -0.000000048 -0.000000189 35 1 0.000000070 0.000000423 0.000000087 36 1 -0.000000186 -0.000000337 -0.000000267 37 1 -0.000000192 -0.000000790 -0.000000320 38 1 -0.000000295 -0.000001195 -0.000000501 39 1 -0.000000337 -0.000000800 -0.000000613 40 1 -0.000000229 -0.000000384 -0.000000436 41 1 0.000000056 0.000000368 0.000000060 42 1 0.000000250 0.000001141 0.000000417 43 1 0.000000315 0.000001077 0.000000515 44 1 0.000000263 0.000000198 0.000000509 45 1 0.000000160 -0.000000047 0.000000238 46 1 -0.000000161 0.000000389 -0.000000364 47 1 -0.000000158 0.000000551 -0.000000386 48 1 -0.000000080 0.000000696 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001465 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000041 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -3.00D-11 DEPred=-5.54D-12 R= 5.42D+00 Trust test= 5.42D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.61293551D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 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0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 -0.00000 0.00000 0.00000 0.00000 0.91814 D31 3.03379 -0.00000 0.00000 0.00000 0.00000 3.03379 D32 -1.13545 0.00000 0.00000 0.00000 0.00000 -1.13545 D33 3.04830 -0.00000 0.00000 0.00000 0.00000 3.04831 D34 -1.11923 -0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 0.00000 0.00000 0.00000 0.00000 0.99472 D36 -1.14767 -0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08192 0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 -0.00000 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0.00000 0.00000 0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.350493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964723 7.977457 6.695195 2 9 0 -2.003125 10.812779 2.790488 3 9 0 2.382332 9.359610 -0.049472 4 8 0 1.084524 8.430849 4.470815 5 7 0 1.112619 11.208230 5.094552 6 7 0 2.114130 10.936091 5.958480 7 7 0 2.699043 12.629212 4.575605 8 7 0 -0.487530 7.380561 6.491537 9 7 0 3.764029 4.202919 11.977358 10 6 0 3.038419 11.812919 5.606692 11 6 0 1.479363 12.215159 4.279701 12 6 0 -0.110885 10.438686 5.110349 13 6 0 -0.054233 9.196518 4.177880 14 6 0 -1.351270 8.341297 4.376553 15 6 0 -1.364438 7.115307 3.453920 16 6 0 -1.472847 7.893719 5.807507 17 6 0 -2.182972 7.278218 8.052154 18 6 0 -0.862872 7.032147 7.771470 19 6 0 2.980640 4.685591 11.266071 20 6 0 0.124824 6.437177 8.682566 21 6 0 -0.109524 6.367884 10.064134 22 6 0 0.820625 5.792445 10.914126 23 6 0 2.016766 5.277919 10.392553 24 6 0 2.266469 5.349283 9.015134 25 6 0 1.326692 5.924101 8.173677 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183166 9.291826 1.968384 28 6 0 1.294974 9.718858 0.653793 29 6 0 0.327564 10.500707 0.041346 30 6 0 -0.791196 10.863465 0.784799 31 6 0 -0.900686 10.436260 2.098351 32 1 0 3.989785 11.868461 6.118709 33 1 0 0.834745 12.611515 3.507629 34 1 0 0.911035 7.992839 5.326937 35 1 0 -2.211548 8.973731 4.140465 36 1 0 -2.733158 7.070289 8.958599 37 1 0 -1.019404 6.782776 10.485354 38 1 0 0.631875 5.746148 11.981244 39 1 0 3.191866 4.952051 8.611908 40 1 0 1.515562 5.972995 7.107184 41 1 0 1.958830 8.682237 2.414584 42 1 0 0.449149 10.815770 -0.988877 43 1 0 -1.580373 11.473019 0.358548 44 1 0 -0.939870 11.090006 4.828562 45 1 0 -0.258176 10.114521 6.141991 46 1 0 -0.481620 6.497546 3.633670 47 1 0 -2.257033 6.511275 3.636145 48 1 0 -1.367292 7.422579 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920412 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246253 4.793735 0.000000 5 N 5.442855 3.895247 5.611644 2.846696 0.000000 6 N 5.923767 5.196457 6.217131 3.090222 1.350354 7 N 7.629531 5.347565 5.672913 4.499322 2.192085 8 N 2.556217 5.270191 7.411986 2.767269 4.377567 9 N 9.350107 12.702318 13.158465 9.022379 10.172383 10 C 7.206478 5.860755 6.200111 4.067717 2.082461 11 C 6.598684 4.038830 5.264148 3.809648 1.346250 12 C 4.088249 3.016997 5.831319 2.422687 1.445478 13 C 4.036575 2.887098 4.882003 1.403149 2.499762 14 C 2.848106 3.008113 5.879324 2.439262 3.847802 15 C 3.716191 3.810429 5.599012 2.960091 5.057618 16 C 1.738015 4.231371 7.163479 2.935200 4.263674 17 C 1.715054 6.341182 9.529456 4.983079 5.920585 18 C 2.543572 6.356377 8.781547 4.079588 5.339299 19 C 8.190033 11.585157 12.257485 7.987348 9.171803 20 C 3.983391 7.641377 9.480794 4.757583 6.050829 21 C 4.700280 8.732052 10.837195 6.080032 7.044098 22 C 6.074744 9.958454 11.634607 6.967573 7.955088 23 C 6.765589 10.226709 11.217385 6.773258 8.003429 24 C 6.297204 9.318017 9.912781 5.616394 7.143500 25 C 4.981809 7.997848 8.974257 4.478127 6.119547 26 C 5.266010 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033970 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927196 2.343956 3.609552 4.798193 4.724123 31 C 5.606865 1.355061 4.068234 3.686640 3.691416 32 H 7.989833 6.935884 6.850161 4.793044 3.124563 33 H 6.787564 3.435585 5.061905 4.297451 2.136527 34 H 4.110215 4.783091 5.739212 0.977188 3.230073 35 H 2.843674 2.290846 6.229623 3.356775 4.117444 36 H 2.449403 7.251536 10.609174 6.046985 6.844225 37 H 4.424572 8.741830 11.366373 6.581590 7.293210 38 H 6.771748 10.820534 12.683033 7.988683 8.802953 39 H 7.122531 9.758329 9.751996 5.804444 7.472271 40 H 4.925501 7.378247 7.964808 3.630053 5.623232 41 H 6.562143 4.514155 2.590321 2.248486 3.778748 42 H 8.874430 4.505248 2.596166 5.991643 6.132073 43 H 7.368071 2.555185 4.509546 5.767774 5.454544 44 H 4.155997 2.315407 6.150326 3.361141 2.073026 45 H 3.492632 3.842523 6.773211 2.725881 2.042647 46 H 4.210566 4.652652 5.473497 2.625125 5.183273 47 H 3.465300 4.391189 6.574229 3.943024 5.961786 48 H 4.611162 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432214 0.000000 9 N 9.180668 11.265991 7.633309 0.000000 10 C 1.321701 1.358179 5.732457 9.951081 0.000000 11 C 2.203915 1.321597 5.668705 11.343263 2.086470 12 C 2.432576 3.602784 3.376636 10.052639 3.471741 13 C 3.301279 4.418382 2.972954 10.017336 4.295527 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742094 6.940692 3.172766 10.364949 6.788751 16 C 4.705871 6.430174 1.304637 8.894602 5.979295 17 C 6.019019 8.034525 2.306626 7.760896 7.335306 18 C 5.233569 7.363961 1.378587 6.863107 6.539274 19 C 8.245612 10.389550 6.487468 1.163013 9.101138 20 C 5.623008 7.863525 2.462836 5.393643 6.844607 21 C 6.532193 8.787276 3.732539 4.832382 7.708874 22 C 7.258697 9.510346 4.877774 3.510083 8.326679 23 C 7.189255 9.399143 5.090238 2.592327 8.164219 24 C 6.370147 8.537792 4.251957 3.511639 7.347923 25 C 5.535992 7.732269 2.870936 4.834363 6.648128 26 C 4.037249 4.386128 4.430074 11.353614 4.670796 27 C 4.414880 4.498181 5.186818 11.521172 4.799496 28 C 5.503851 5.081553 6.536376 12.835301 5.652956 29 C 6.196277 5.542017 7.211425 13.926228 6.328010 30 C 5.934068 5.447003 6.692510 13.798055 6.230415 31 C 4.923367 4.889159 5.367316 12.578112 5.451623 32 H 2.100731 2.150797 6.350323 9.650661 1.081825 33 H 3.232730 2.148603 6.165630 12.289081 3.146427 34 H 3.241761 5.025676 1.920199 8.168915 4.381442 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887767 8.923064 3.350449 7.716746 8.187730 37 H 6.896495 9.106744 4.073181 5.635865 8.097506 38 H 8.087415 10.319556 5.836202 3.491699 9.123162 39 H 6.634073 8.687543 4.891992 3.494972 7.491754 40 H 5.129340 7.219054 2.524409 5.648661 6.218946 41 H 4.202758 4.560322 4.929562 10.713061 4.599591 42 H 7.145096 6.270092 8.284602 14.927876 7.155428 43 H 6.730296 6.118313 7.453595 14.711008 6.999413 44 H 3.259957 3.959145 4.090242 10.984713 4.117629 45 H 2.517238 4.185974 2.765741 9.229122 3.746817 46 H 5.642991 6.971455 2.991179 9.638879 6.673581 47 H 6.639224 7.929340 3.469879 10.543127 7.748051 48 H 6.090165 6.953726 4.180075 11.327879 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897254 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969482 2.522981 1.504239 2.481340 17 C 7.212315 4.789188 4.818859 3.915598 4.673360 18 C 6.673988 4.387659 4.272269 3.671221 4.347381 19 C 10.380635 8.974884 8.933161 8.921608 9.263526 20 C 7.389524 5.369205 5.285662 4.934194 5.478731 21 C 8.377042 6.411818 6.530866 6.146939 6.769665 22 C 9.257472 7.492602 7.598032 7.345314 7.885374 23 C 9.261806 7.685186 7.633257 7.544548 7.934302 24 C 8.377596 6.841138 6.601962 6.599744 6.872366 25 C 7.400254 5.641993 5.346219 5.237601 5.562127 26 C 3.316565 2.517996 1.524988 2.537873 2.998596 27 C 3.738422 3.586335 2.534189 3.623003 3.665289 28 C 4.405988 4.728159 3.809514 4.770663 4.657431 29 C 4.714832 5.088308 4.354032 5.125969 5.096025 30 C 4.381422 4.399277 3.851600 4.424445 4.636971 31 C 3.686109 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639455 33 H 1.081077 2.860789 3.591896 4.875290 5.920101 34 H 4.387218 2.659585 1.923776 2.478443 3.075066 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130627 5.747299 5.878160 4.951789 5.672469 37 H 8.617699 6.563670 6.822164 6.313206 7.047743 38 H 10.093567 8.353490 8.559689 8.276411 8.864260 39 H 8.628639 7.298783 6.943576 7.075684 7.214181 40 H 6.852779 5.155101 4.629922 4.613450 4.790157 41 H 4.023690 3.825699 2.725091 3.862942 3.818324 42 H 5.547751 6.136480 5.437900 6.176760 6.059783 43 H 5.028737 5.080241 4.700942 5.099465 5.349544 44 H 2.723950 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297913 6.766871 27 C 4.873189 7.238630 6.555015 10.530684 7.372201 28 C 6.128028 8.531623 7.907973 11.865737 8.752136 29 C 6.579246 8.992234 8.555867 12.916998 9.551129 30 C 5.874659 8.222255 7.968544 12.737737 9.099771 31 C 4.533179 6.860412 6.616169 11.497042 7.771501 32 H 6.762822 7.931675 7.047682 8.894230 7.142138 33 H 5.733412 7.629114 7.224374 11.296839 8.087423 34 H 2.433858 4.184540 3.169450 7.105947 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829292 2.742228 2.729808 4.583454 2.163039 38 H 6.867092 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782715 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765557 6.905901 42 H 7.643512 10.058955 9.632283 13.934536 10.621397 43 H 6.520284 8.783568 8.671076 13.632538 9.877079 44 H 3.385062 5.144567 5.013267 9.890827 6.134797 45 H 2.553285 3.924051 3.538628 8.137531 4.485986 46 H 2.767200 4.798651 4.189575 8.574612 5.085545 47 H 2.690894 4.482725 4.394987 9.433033 5.580779 48 H 3.436289 5.707282 5.403942 10.242499 6.526976 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081601 9.037359 7.929031 6.717915 27 C 8.704117 9.612669 9.368722 8.147016 7.061716 28 C 10.087426 10.996189 10.727832 9.484146 8.423173 29 C 10.850233 11.858676 11.716587 10.527364 9.385009 30 C 10.333488 11.441874 11.462631 10.367928 9.136645 31 C 8.979494 10.111667 10.193811 9.151508 7.888623 32 H 7.913725 8.364064 8.098999 7.338854 6.830108 33 H 9.102874 10.067577 10.128227 9.226183 8.169181 34 H 5.111072 6.005547 5.852683 4.735862 3.543498 35 H 6.804322 8.074474 8.403944 7.546632 6.171401 36 H 2.932411 4.252805 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255297 9.049233 8.674141 7.400708 6.416702 42 H 11.927483 12.924909 12.753907 11.544062 10.423574 43 H 11.064547 12.225136 12.328825 11.279841 10.015876 44 H 7.099233 8.258183 8.572050 7.795120 6.558481 45 H 5.426102 6.528202 6.829008 6.110342 4.919266 46 H 6.442525 7.429539 7.308346 6.150663 4.920416 47 H 6.778746 7.934589 8.089226 7.123610 5.811803 48 H 7.832752 8.935566 8.935744 7.822570 6.540420 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633947 6.461278 7.226130 7.233146 33 H 3.159578 3.675732 4.089457 4.089970 3.621210 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057818 4.104751 36 H 7.302342 8.314802 9.602634 10.032606 9.217939 37 H 8.342185 9.147974 10.518389 11.167571 10.526389 38 H 10.059774 10.636405 12.022199 12.855333 12.392434 39 H 8.152406 8.185654 9.468487 10.604071 10.586464 40 H 5.899028 6.126368 7.465012 8.475705 8.319277 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987094 4.052831 45 H 3.462661 4.491469 5.717443 6.140856 5.435488 46 H 3.324067 3.654134 4.734217 5.439198 5.222370 47 H 4.008189 4.727352 5.639128 5.959722 5.405590 48 H 2.666691 3.192150 3.927895 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490854 0.000000 33 H 3.119217 4.162229 0.000000 34 H 4.435809 5.012589 4.964662 0.000000 35 H 2.833298 7.123864 4.786841 3.481434 0.000000 36 H 7.858162 8.734151 8.552671 5.226874 5.206687 37 H 9.148981 8.368019 9.279047 5.639159 6.817559 38 H 11.046151 9.117433 10.907638 7.028894 8.943163 39 H 9.447325 7.395230 9.501424 5.023904 8.084837 40 H 7.130736 6.469573 7.582233 2.759439 5.630025 41 H 3.369485 5.291252 4.230548 3.170952 4.522795 42 H 3.390732 8.010121 4.857154 6.933381 6.064863 43 H 2.136296 8.022624 4.128641 6.557717 4.576867 44 H 2.807663 5.154801 2.684979 3.642344 2.563057 45 H 4.106989 4.595870 3.790688 2.555954 3.020459 46 H 4.248092 7.417251 6.255343 2.653779 3.062839 47 H 4.428317 8.595656 6.840214 3.884645 2.513980 48 H 3.064998 7.890089 5.743617 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809946 10.094672 7.337675 5.436632 42 H 11.095404 12.250700 13.926898 11.579324 9.493993 43 H 9.730047 11.174313 13.144510 11.550551 9.240085 44 H 6.035827 7.110404 9.065763 8.310200 6.115968 45 H 4.829717 5.526734 7.346546 6.682393 4.607601 46 H 5.809675 6.878672 8.454966 6.376982 4.040939 47 H 5.372868 6.965422 8.864078 7.541876 5.154641 48 H 6.703383 8.112801 9.925002 8.087727 5.702613 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987251 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494974 6.393851 6.057146 4.767436 4.407280 47 H 4.896814 6.873349 5.984932 4.911370 4.822663 48 H 3.556671 5.131635 4.543202 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499330593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000000 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1397 612. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 0.000000079 -0.000000107 2 9 0.000000222 0.000000657 0.000000448 3 9 0.000000105 0.000000815 0.000000156 4 8 0.000000051 0.000000054 -0.000000028 5 7 0.000000167 0.000000015 0.000000448 6 7 0.000000321 -0.000000308 0.000000495 7 7 0.000000299 -0.000000103 0.000000803 8 7 -0.000000155 -0.000000048 -0.000000242 9 7 -0.000000467 -0.000001461 -0.000000777 10 6 0.000000275 -0.000000187 0.000000544 11 6 0.000000496 0.000000166 0.000000667 12 6 0.000000141 -0.000000011 0.000000366 13 6 0.000000086 0.000000280 0.000000098 14 6 0.000000031 0.000000328 -0.000000049 15 6 -0.000000105 0.000000501 -0.000000279 16 6 0.000000048 0.000000107 -0.000000131 17 6 -0.000000165 -0.000000203 -0.000000208 18 6 -0.000000208 -0.000000350 -0.000000255 19 6 -0.000000394 -0.000001242 -0.000000679 20 6 -0.000000196 -0.000000572 -0.000000317 21 6 -0.000000228 -0.000000761 -0.000000373 22 6 -0.000000202 -0.000001039 -0.000000538 23 6 -0.000000340 -0.000001043 -0.000000549 24 6 -0.000000339 -0.000000805 -0.000000504 25 6 -0.000000195 -0.000000611 -0.000000458 26 6 0.000000059 0.000000551 0.000000179 27 6 0.000000126 0.000000559 0.000000104 28 6 0.000000138 0.000000757 0.000000255 29 6 0.000000218 0.000000983 0.000000329 30 6 0.000000260 0.000000929 0.000000385 31 6 0.000000211 0.000000697 0.000000342 32 1 0.000000256 -0.000000434 0.000000618 33 1 0.000000374 0.000000293 0.000000715 34 1 -0.000000109 -0.000000005 -0.000000003 35 1 0.000000030 0.000000494 0.000000037 36 1 -0.000000118 -0.000000367 -0.000000289 37 1 -0.000000187 -0.000000751 -0.000000322 38 1 -0.000000288 -0.000001177 -0.000000492 39 1 -0.000000351 -0.000000840 -0.000000623 40 1 -0.000000255 -0.000000417 -0.000000465 41 1 0.000000027 0.000000425 0.000000028 42 1 0.000000249 0.000001134 0.000000412 43 1 0.000000285 0.000001077 0.000000517 44 1 0.000000193 0.000000258 0.000000377 45 1 0.000000109 -0.000000086 0.000000310 46 1 -0.000000169 0.000000403 -0.000000372 47 1 -0.000000170 0.000000563 -0.000000370 48 1 -0.000000071 0.000000695 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001461 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000045 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 6.28D-11 DEPred=-5.35D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.01168901D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 -0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26630 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56633 -0.00000 0.00000 -0.00000 -0.00000 -1.56633 D15 2.57043 -0.00000 0.00000 0.00000 0.00000 2.57044 D16 0.53113 -0.00000 0.00000 0.00000 0.00000 0.53114 D17 1.54005 -0.00000 0.00000 0.00000 0.00000 1.54006 D18 -0.60637 0.00000 0.00000 0.00000 0.00000 -0.60637 D19 -2.64567 0.00000 0.00000 0.00000 0.00000 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 -0.00000 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0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.061749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964715 7.977471 6.695200 2 9 0 -2.003131 10.812764 2.790481 3 9 0 2.382342 9.359622 -0.049468 4 8 0 1.084529 8.430858 4.470820 5 7 0 1.112609 11.208239 5.094552 6 7 0 2.114116 10.936108 5.958487 7 7 0 2.699029 12.629230 4.575613 8 7 0 -0.487526 7.380560 6.491537 9 7 0 3.764019 4.202884 11.977349 10 6 0 3.038402 11.812941 5.606704 11 6 0 1.479353 12.215169 4.279702 12 6 0 -0.110892 10.438691 5.110344 13 6 0 -0.054231 9.196521 4.177880 14 6 0 -1.351265 8.341294 4.376552 15 6 0 -1.364425 7.115301 3.453924 16 6 0 -1.472842 7.893722 5.807507 17 6 0 -2.182964 7.278233 8.052160 18 6 0 -0.862866 7.032153 7.771472 19 6 0 2.980633 4.685565 11.266065 20 6 0 0.124827 6.437177 8.682566 21 6 0 -0.109505 6.367914 10.064138 22 6 0 0.820641 5.792466 10.914128 23 6 0 2.016763 5.277902 10.392548 24 6 0 2.266450 5.349237 9.015125 25 6 0 1.326677 5.924064 8.173671 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183173 9.291833 1.968386 28 6 0 1.294980 9.718863 0.653794 29 6 0 0.327566 10.500703 0.041343 30 6 0 -0.791199 10.863454 0.784793 31 6 0 -0.900688 10.436251 2.098346 32 1 0 3.989765 11.868489 6.118727 33 1 0 0.834737 12.611520 3.507624 34 1 0 0.911038 7.992849 5.326942 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733149 7.070308 8.958607 37 1 0 -1.019369 6.782836 10.485362 38 1 0 0.631904 5.746192 11.981249 39 1 0 3.191832 4.951976 8.611894 40 1 0 1.515534 5.972936 7.107174 41 1 0 1.958841 8.682251 2.414589 42 1 0 0.449151 10.815764 -0.988880 43 1 0 -1.580380 11.473001 0.358539 44 1 0 -0.939878 11.090007 4.828549 45 1 0 -0.258190 10.114530 6.141987 46 1 0 -0.481605 6.497544 3.633679 47 1 0 -2.257018 6.511266 3.636148 48 1 0 -1.367277 7.422570 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920402 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642176 4.246252 4.793739 0.000000 5 N 5.442840 3.895251 5.611645 2.846696 0.000000 6 N 5.923749 5.196460 6.217136 3.090223 1.350354 7 N 7.629515 5.347574 5.672919 4.499324 2.192085 8 N 2.556217 5.270190 7.411989 2.767269 4.377571 9 N 9.350106 12.702326 13.158469 9.022384 10.172407 10 C 7.206460 5.860761 6.200119 4.067719 2.082461 11 C 6.598670 4.038838 5.264148 3.809649 1.346250 12 C 4.088236 3.016996 5.831318 2.422687 1.445479 13 C 4.036570 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716199 3.810425 5.599018 2.960091 5.057618 16 C 1.738016 4.231367 7.163482 2.935198 4.263670 17 C 1.715054 6.341176 9.529459 4.983076 5.920574 18 C 2.543572 6.356374 8.781549 4.079586 5.339298 19 C 8.190032 11.585163 12.257489 7.987351 9.171825 20 C 3.983391 7.641377 9.480796 4.757584 6.050835 21 C 4.700282 8.732045 10.837189 6.080022 7.044083 22 C 6.074745 9.958450 11.634602 6.967566 7.955081 23 C 6.765588 10.226714 11.217388 6.773260 8.003447 24 C 6.297202 9.318028 9.912793 5.616408 7.143539 25 C 4.981807 7.997859 8.974269 4.478142 6.119584 26 C 5.266007 2.375623 3.626511 2.358306 3.022821 27 C 6.424585 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033973 4.687413 29 C 7.840894 3.617635 2.352109 4.947476 5.162540 30 C 6.927191 2.343956 3.609552 4.798194 4.724127 31 C 5.606859 1.355062 4.068234 3.686641 3.691420 32 H 7.989814 6.935890 6.850172 4.793047 3.124562 33 H 6.787553 3.435595 5.061900 4.297450 2.136527 34 H 4.110211 4.783089 5.739215 0.977188 3.230073 35 H 2.843674 2.290840 6.229624 3.356775 4.117444 36 H 2.449404 7.251529 10.609176 6.046981 6.844212 37 H 4.424574 8.741814 11.366359 6.581571 7.293172 38 H 6.771750 10.820526 12.683023 7.988670 8.802934 39 H 7.122529 9.758347 9.752016 5.804467 7.472329 40 H 4.925497 7.378264 7.964831 3.630084 5.623291 41 H 6.562145 4.514155 2.590321 2.248490 3.778746 42 H 8.874428 4.505248 2.596165 5.991645 6.132076 43 H 7.368064 2.555185 4.509546 5.767775 5.454549 44 H 4.155988 2.315403 6.150319 3.361140 2.073026 45 H 3.492613 3.842518 6.773213 2.725884 2.042647 46 H 4.210574 4.652649 5.473504 2.625125 5.183273 47 H 3.465312 4.391184 6.574234 3.943024 5.961785 48 H 4.611170 3.470747 4.882392 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432218 0.000000 9 N 9.180696 11.266019 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951111 0.000000 11 C 2.203915 1.321597 5.668710 11.343288 2.086470 12 C 2.432577 3.602784 3.376642 10.052660 3.471741 13 C 3.301280 4.418384 2.972956 10.017343 4.295529 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940695 3.172760 10.364935 6.788753 16 C 4.705865 6.430171 1.304637 8.894602 5.979291 17 C 6.019004 8.034512 2.306626 7.760895 7.335291 18 C 5.233565 7.363958 1.378587 6.863107 6.539270 19 C 8.245636 10.389574 6.487468 1.163013 9.101164 20 C 5.623012 7.863530 2.462835 5.393642 6.844610 21 C 6.532171 8.787255 3.732537 4.832382 7.708850 22 C 7.258685 9.510334 4.877772 3.510083 8.326664 23 C 7.189275 9.399161 5.090238 2.592327 8.164238 24 C 6.370194 8.537838 4.251959 3.511639 7.347973 25 C 5.536035 7.732310 2.870938 4.834363 6.648172 26 C 4.037252 4.386134 4.430075 11.353620 4.670802 27 C 4.414884 4.498185 5.186820 11.521177 4.799502 28 C 5.503857 5.081561 6.536378 12.835306 5.652964 29 C 6.196283 5.542028 7.211426 13.926233 6.328020 30 C 5.934074 5.447015 6.692510 13.798061 6.230425 31 C 4.923371 4.889168 5.367316 12.578118 5.451631 32 H 2.100731 2.150797 6.350325 9.650695 1.081825 33 H 3.232730 2.148603 6.165635 12.289104 3.146427 34 H 3.241761 5.025677 1.920198 8.168919 4.381443 35 H 5.086011 6.137248 3.322344 10.949205 6.145971 36 H 6.887750 8.923048 3.350449 7.716742 8.187711 37 H 6.896448 9.106697 4.073177 5.635865 8.097455 38 H 8.087388 10.319528 5.836199 3.491699 9.123130 39 H 6.634145 8.687614 4.891995 3.494971 7.491832 40 H 5.129411 7.219121 2.524414 5.648661 6.219019 41 H 4.202760 4.560322 4.929566 10.713066 4.599594 42 H 7.145103 6.270104 8.284602 14.927881 7.155440 43 H 6.730302 6.118326 7.453594 14.711014 6.999424 44 H 3.259957 3.959144 4.090250 10.984737 4.117629 45 H 2.517240 4.185974 2.765749 9.229148 3.746818 46 H 5.642991 6.971459 2.991172 9.638860 6.673584 47 H 6.639223 7.929342 3.469873 10.543108 7.748052 48 H 6.090166 6.953731 4.180071 11.327865 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897257 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969480 2.522980 1.504239 2.481340 17 C 7.212305 4.789181 4.818857 3.915599 4.673363 18 C 6.673987 4.387661 4.272269 3.671221 4.347378 19 C 10.380657 8.974903 8.933168 8.921607 9.263513 20 C 7.389530 5.369213 5.285664 4.934194 5.478724 21 C 8.377026 6.411810 6.530858 6.146937 6.769663 22 C 9.257463 7.492601 7.598028 7.345311 7.885369 23 C 9.261823 7.685202 7.633262 7.544547 7.934290 24 C 8.377635 6.841170 6.601977 6.599744 6.872349 25 C 7.400291 5.642023 5.346235 5.237602 5.562111 26 C 3.316568 2.517995 1.524987 2.537874 2.998597 27 C 3.738422 3.586334 2.534190 3.623006 3.665293 28 C 4.405990 4.728157 3.809514 4.770665 4.657435 29 C 4.714838 5.088306 4.354032 5.125969 5.096027 30 C 4.381430 4.399276 3.851600 4.424443 4.636971 31 C 3.686117 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639458 33 H 1.081077 2.860789 3.591897 4.875292 5.920103 34 H 4.387218 2.659586 1.923776 2.478441 3.075064 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130616 5.747291 5.878157 4.951790 5.672474 37 H 8.617661 6.563644 6.822148 6.313201 7.047745 38 H 10.093546 8.353480 8.559680 8.276408 8.864257 39 H 8.628699 7.298827 6.943599 7.075686 7.214160 40 H 6.852837 5.155149 4.629949 4.613453 4.790135 41 H 4.023688 3.825698 2.725092 3.862946 3.818330 42 H 5.547757 6.136479 5.437900 6.176760 6.059785 43 H 5.028747 5.080240 4.700942 5.099462 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078975 4.224998 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880958 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402392 26 C 3.865349 6.248257 5.758514 10.297918 6.766873 27 C 4.873190 7.238631 6.555017 10.530689 7.372204 28 C 6.128029 8.531623 7.907974 11.865741 8.752138 29 C 6.579245 8.992233 8.555867 12.917003 9.551130 30 C 5.874657 8.222252 7.968543 12.737742 9.099772 31 C 4.533177 6.860409 6.616168 11.497048 7.771502 32 H 6.762817 7.931657 7.047676 8.894258 7.142140 33 H 5.733411 7.629107 7.224375 11.296859 8.087429 34 H 2.433856 4.184536 3.169448 7.105950 3.781330 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607470 2.940251 37 H 4.829289 2.742234 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134986 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934540 10.621398 43 H 6.520280 8.783563 8.671074 13.632543 9.877079 44 H 3.385063 5.144565 5.013273 9.890849 6.134809 45 H 2.553281 3.924041 3.538630 8.137555 4.485998 46 H 2.767200 4.798654 4.189571 8.574595 5.085536 47 H 2.690895 4.482731 4.394984 9.433016 5.580771 48 H 3.436289 5.707285 5.403940 10.242486 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039558 9.081596 9.037363 7.929044 6.717928 27 C 8.704110 9.612664 9.368726 8.147029 7.061730 28 C 10.087419 10.996184 10.727835 9.484158 8.423186 29 C 10.850226 11.858671 11.716590 10.527376 9.385020 30 C 10.333481 11.441869 11.462635 10.367939 9.136656 31 C 8.979487 10.111663 10.193816 9.151520 7.888635 32 H 7.913698 8.364046 8.099020 7.338909 6.830155 33 H 9.102861 10.067571 10.128243 9.226219 8.169214 34 H 5.111061 6.005539 5.852685 4.735876 3.543514 35 H 6.804321 8.074474 8.403945 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674144 7.400722 6.416717 42 H 11.927476 12.924904 12.753911 11.544073 10.423585 43 H 11.064540 12.225131 12.328829 11.279852 10.015885 44 H 7.099231 8.258187 8.572070 7.795152 6.558512 45 H 5.426095 6.528204 6.829030 6.110380 4.919303 46 H 6.442521 7.429531 7.308330 6.150641 4.920396 47 H 6.778747 7.934585 8.089210 7.123585 5.811779 48 H 7.832749 8.935560 8.935733 7.822554 6.540406 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641972 5.633955 6.461289 7.226143 7.233157 33 H 3.159579 3.675729 4.089454 4.089972 3.621217 34 H 3.196343 3.611277 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000779 5.057816 4.104748 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342169 9.147959 10.518375 11.167556 10.526374 38 H 10.059765 10.636395 12.022189 12.855324 12.392426 39 H 8.152426 8.185675 9.468507 10.604091 10.586483 40 H 5.899051 6.126393 7.465034 8.475725 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740681 3.990151 4.929828 4.987086 4.052825 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654140 4.734222 5.439201 5.222371 47 H 4.008190 4.727356 5.639132 5.959723 5.405589 48 H 2.666692 3.192154 3.927898 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490863 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012590 4.964661 0.000000 35 H 2.833295 7.123864 4.786844 3.481434 0.000000 36 H 7.858159 8.734129 8.552663 5.226870 5.206688 37 H 9.148965 8.367962 9.279014 5.639140 6.817555 38 H 11.046143 9.117396 10.907621 7.028882 8.943161 39 H 9.447344 7.395318 9.501478 5.023926 8.084841 40 H 7.130755 6.469652 7.582284 2.759472 5.630029 41 H 3.369485 5.291257 4.230541 3.170957 4.522798 42 H 3.390732 8.010135 4.857156 6.933383 6.064861 43 H 2.136295 8.022636 4.128650 6.557717 4.576863 44 H 2.807657 5.154800 2.684977 3.642345 2.563057 45 H 4.106987 4.595871 3.790688 2.555958 3.020454 46 H 4.248092 7.417254 6.255345 2.653777 3.062839 47 H 4.428315 8.595657 6.840216 3.884643 2.513980 48 H 3.064998 7.890093 5.743620 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809931 10.094662 7.337698 5.436659 42 H 11.095403 12.250686 13.926888 11.579343 9.494011 43 H 9.730043 11.174297 13.144502 11.550569 9.240101 44 H 6.035825 7.110386 9.065759 8.310244 6.116012 45 H 4.829706 5.526707 7.346539 6.682444 4.607655 46 H 5.809679 6.878673 8.454961 6.376955 4.040909 47 H 5.372875 6.965433 8.864080 7.541843 5.154606 48 H 6.703387 8.112802 9.924999 8.087707 5.702593 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987244 4.531877 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494982 6.393855 6.057145 4.767436 4.407279 47 H 4.896820 6.873350 5.984929 4.911369 4.822660 48 H 3.556676 5.131637 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495427644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000004 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3438. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 2849 2420. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 0.000000063 -0.000000104 2 9 0.000000210 0.000000714 0.000000345 3 9 0.000000122 0.000000787 0.000000182 4 8 -0.000000064 0.000000196 0.000000038 5 7 0.000000297 -0.000000047 0.000000515 6 7 0.000000077 -0.000000198 0.000000433 7 7 0.000000428 -0.000000058 0.000000727 8 7 0.000000014 -0.000000212 -0.000000156 9 7 -0.000000338 -0.000001504 -0.000000665 10 6 0.000000328 -0.000000278 0.000000608 11 6 0.000000215 0.000000101 0.000000649 12 6 0.000000235 0.000000237 0.000000302 13 6 0.000000042 0.000000148 0.000000120 14 6 -0.000000044 0.000000378 -0.000000055 15 6 -0.000000134 0.000000544 -0.000000257 16 6 -0.000000252 0.000000123 -0.000000155 17 6 -0.000000095 -0.000000279 -0.000000306 18 6 -0.000000116 -0.000000259 -0.000000241 19 6 -0.000000515 -0.000001216 -0.000000783 20 6 -0.000000220 -0.000000537 -0.000000441 21 6 -0.000000223 -0.000000802 -0.000000401 22 6 -0.000000326 -0.000001008 -0.000000433 23 6 -0.000000240 -0.000001059 -0.000000546 24 6 -0.000000261 -0.000000827 -0.000000532 25 6 -0.000000320 -0.000000525 -0.000000461 26 6 0.000000176 0.000000483 0.000000207 27 6 0.000000057 0.000000541 0.000000182 28 6 0.000000155 0.000000793 0.000000177 29 6 0.000000224 0.000000943 0.000000375 30 6 0.000000202 0.000000949 0.000000444 31 6 0.000000200 0.000000711 0.000000319 32 1 0.000000317 -0.000000464 0.000000630 33 1 0.000000378 0.000000307 0.000000767 34 1 0.000000019 -0.000000053 -0.000000206 35 1 0.000000081 0.000000424 0.000000096 36 1 -0.000000187 -0.000000322 -0.000000293 37 1 -0.000000184 -0.000000795 -0.000000321 38 1 -0.000000302 -0.000001186 -0.000000504 39 1 -0.000000349 -0.000000797 -0.000000621 40 1 -0.000000224 -0.000000390 -0.000000432 41 1 0.000000041 0.000000373 0.000000054 42 1 0.000000249 0.000001150 0.000000401 43 1 0.000000311 0.000001084 0.000000503 44 1 0.000000255 0.000000198 0.000000535 45 1 0.000000168 -0.000000052 0.000000253 46 1 -0.000000150 0.000000382 -0.000000359 47 1 -0.000000157 0.000000546 -0.000000387 48 1 -0.000000081 0.000000693 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000040 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -8.19D-11 DEPred=-1.06D-11 R= 7.71D+00 Trust test= 7.71D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.54554340D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.183450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977461 6.695196 2 9 0 -2.003127 10.812775 2.790486 3 9 0 2.382336 9.359614 -0.049470 4 8 0 1.084525 8.430851 4.470816 5 7 0 1.112615 11.208232 5.094552 6 7 0 2.114125 10.936096 5.958482 7 7 0 2.699038 12.629217 4.575608 8 7 0 -0.487530 7.380559 6.491536 9 7 0 3.764027 4.202911 11.977355 10 6 0 3.038413 11.812925 5.606696 11 6 0 1.479359 12.215161 4.279702 12 6 0 -0.110887 10.438686 5.110348 13 6 0 -0.054233 9.196519 4.177880 14 6 0 -1.351269 8.341295 4.376552 15 6 0 -1.364434 7.115304 3.453921 16 6 0 -1.472846 7.893719 5.807506 17 6 0 -2.182970 7.278223 8.052156 18 6 0 -0.862870 7.032149 7.771470 19 6 0 2.980639 4.685585 11.266069 20 6 0 0.124824 6.437176 8.682566 21 6 0 -0.109517 6.367896 10.064135 22 6 0 0.820631 5.792454 10.914127 23 6 0 2.016766 5.277915 10.392551 24 6 0 2.266462 5.349267 9.015131 25 6 0 1.326686 5.924087 8.173675 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291828 1.968385 28 6 0 1.294977 9.718860 0.653794 29 6 0 0.327566 10.500707 0.041346 30 6 0 -0.791196 10.863463 0.784798 31 6 0 -0.900687 10.436258 2.098350 32 1 0 3.989779 11.868469 6.118714 33 1 0 0.834741 12.611516 3.507628 34 1 0 0.911036 7.992840 5.326937 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733155 7.070296 8.958601 37 1 0 -1.019391 6.782798 10.485356 38 1 0 0.631886 5.746167 11.981246 39 1 0 3.191854 4.952025 8.611902 40 1 0 1.515551 5.972973 7.107180 41 1 0 1.958833 8.682241 2.414587 42 1 0 0.449152 10.815770 -0.988877 43 1 0 -1.580374 11.473015 0.358546 44 1 0 -0.939873 11.090005 4.828560 45 1 0 -0.258180 10.114522 6.141991 46 1 0 -0.481616 6.497545 3.633672 47 1 0 -2.257029 6.511272 3.636145 48 1 0 -1.367288 7.422576 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642179 4.246253 4.793735 0.000000 5 N 5.442850 3.895248 5.611643 2.846696 0.000000 6 N 5.923761 5.196458 6.217131 3.090222 1.350354 7 N 7.629525 5.347567 5.672913 4.499323 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377568 9 N 9.350106 12.702320 13.158464 9.022380 10.172388 10 C 7.206472 5.860756 6.200111 4.067717 2.082461 11 C 6.598679 4.038831 5.264147 3.809648 1.346250 12 C 4.088244 3.016997 5.831319 2.422687 1.445478 13 C 4.036573 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008112 5.879324 2.439262 3.847802 15 C 3.716194 3.810428 5.599014 2.960091 5.057618 16 C 1.738016 4.231371 7.163480 2.935199 4.263673 17 C 1.715054 6.341181 9.529457 4.983078 5.920580 18 C 2.543572 6.356377 8.781546 4.079587 5.339298 19 C 8.190032 11.585158 12.257485 7.987348 9.171808 20 C 3.983391 7.641377 9.480793 4.757583 6.050830 21 C 4.700281 8.732049 10.837191 6.080028 7.044091 22 C 6.074744 9.958452 11.634603 6.967570 7.955083 23 C 6.765589 10.226710 11.217384 6.773258 8.003433 24 C 6.297204 9.318021 9.912784 5.616398 7.143512 25 C 4.981809 7.997852 8.974260 4.478132 6.119559 26 C 5.266009 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033970 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927194 2.343956 3.609552 4.798193 4.724124 31 C 5.606863 1.355062 4.068234 3.686640 3.691416 32 H 7.989827 6.935886 6.850162 4.793045 3.124562 33 H 6.787560 3.435587 5.061902 4.297450 2.136527 34 H 4.110214 4.783091 5.739212 0.977188 3.230074 35 H 2.843674 2.290845 6.229623 3.356775 4.117444 36 H 2.449403 7.251534 10.609174 6.046983 6.844220 37 H 4.424573 8.741823 11.366366 6.581583 7.293194 38 H 6.771749 10.820530 12.683028 7.988677 8.802943 39 H 7.122530 9.758335 9.752001 5.804452 7.472290 40 H 4.925499 7.378254 7.964816 3.630064 5.623252 41 H 6.562143 4.514155 2.590321 2.248487 3.778747 42 H 8.874430 4.505248 2.596166 5.991643 6.132073 43 H 7.368070 2.555185 4.509547 5.767774 5.454545 44 H 4.155993 2.315407 6.150325 3.361141 2.073026 45 H 3.492626 3.842523 6.773211 2.725881 2.042647 46 H 4.210569 4.652651 5.473499 2.625125 5.183273 47 H 3.465304 4.391188 6.574231 3.943024 5.961785 48 H 4.611165 3.470749 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180675 11.265997 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951087 0.000000 11 C 2.203915 1.321597 5.668707 11.343268 2.086470 12 C 2.432576 3.602784 3.376637 10.052644 3.471741 13 C 3.301280 4.418382 2.972954 10.017337 4.295528 14 C 4.609170 5.901769 2.478350 10.053093 5.730164 15 C 5.742094 6.940693 3.172764 10.364945 6.788751 16 C 4.705870 6.430173 1.304637 8.894602 5.979294 17 C 6.019014 8.034521 2.306626 7.760896 7.335301 18 C 5.233568 7.363959 1.378587 6.863107 6.539273 19 C 8.245617 10.389555 6.487468 1.163013 9.101144 20 C 5.623008 7.863526 2.462835 5.393642 6.844607 21 C 6.532183 8.787266 3.732538 4.832382 7.708864 22 C 7.258690 9.510339 4.877773 3.510083 8.326671 23 C 7.189260 9.399147 5.090238 2.592327 8.164223 24 C 6.370162 8.537807 4.251958 3.511639 7.347940 25 C 5.536006 7.732282 2.870937 4.834363 6.648143 26 C 4.037249 4.386129 4.430074 11.353615 4.670797 27 C 4.414880 4.498181 5.186818 11.521172 4.799496 28 C 5.503852 5.081554 6.536376 12.835301 5.652956 29 C 6.196278 5.542018 7.211426 13.926228 6.328011 30 C 5.934069 5.447005 6.692510 13.798056 6.230416 31 C 4.923368 4.889161 5.367316 12.578112 5.451624 32 H 2.100731 2.150797 6.350324 9.650669 1.081825 33 H 3.232730 2.148603 6.165632 12.289086 3.146427 34 H 3.241762 5.025677 1.920199 8.168916 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887761 8.923058 3.350449 7.716745 8.187723 37 H 6.896477 9.106725 4.073180 5.635865 8.097486 38 H 8.087402 10.319543 5.836201 3.491699 9.123147 39 H 6.634097 8.687567 4.891993 3.494971 7.491780 40 H 5.129365 7.219078 2.524411 5.648661 6.218972 41 H 4.202757 4.560321 4.929562 10.713061 4.599591 42 H 7.145097 6.270093 8.284602 14.927876 7.155429 43 H 6.730297 6.118315 7.453595 14.711008 6.999415 44 H 3.259957 3.959145 4.090244 10.984718 4.117629 45 H 2.517238 4.185974 2.765744 9.229127 3.746817 46 H 5.642991 6.971456 2.991177 9.638874 6.673582 47 H 6.639224 7.929340 3.469877 10.543123 7.748052 48 H 6.090165 6.953727 4.180074 11.327875 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212310 4.789185 4.818858 3.915598 4.673362 18 C 6.673987 4.387659 4.272269 3.671221 4.347380 19 C 10.380640 8.974888 8.933162 8.921608 9.263523 20 C 7.389525 5.369207 5.285662 4.934194 5.478730 21 C 8.377034 6.411813 6.530862 6.146938 6.769665 22 C 9.257466 7.492599 7.598030 7.345313 7.885374 23 C 9.261810 7.685189 7.633258 7.544548 7.934299 24 C 8.377608 6.841148 6.601966 6.599744 6.872361 25 C 7.400266 5.642002 5.346224 5.237602 5.562122 26 C 3.316565 2.517995 1.524987 2.537873 2.998596 27 C 3.738421 3.586334 2.534189 3.623004 3.665290 28 C 4.405987 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125970 5.096026 30 C 4.381423 4.399277 3.851600 4.424445 4.636972 31 C 3.686111 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639456 33 H 1.081077 2.860789 3.591896 4.875290 5.920101 34 H 4.387219 2.659586 1.923777 2.478442 3.075065 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130622 5.747295 5.878158 4.951790 5.672471 37 H 8.617683 6.563658 6.822157 6.313204 7.047744 38 H 10.093556 8.353483 8.559684 8.276410 8.864260 39 H 8.628659 7.298797 6.943584 7.075684 7.214175 40 H 6.852799 5.155118 4.629931 4.613452 4.790150 41 H 4.023689 3.825699 2.725091 3.862943 3.818326 42 H 5.547751 6.136480 5.437900 6.176761 6.059785 43 H 5.028739 5.080241 4.700942 5.099464 5.349544 44 H 2.723950 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944252 3.764506 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758513 10.297913 6.766871 27 C 4.873189 7.238630 6.555015 10.530684 7.372201 28 C 6.128028 8.531623 7.907973 11.865736 8.752136 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222254 7.968544 12.737737 9.099771 31 C 4.533179 6.860411 6.616168 11.497043 7.771501 32 H 6.762821 7.931669 7.047680 8.894236 7.142138 33 H 5.733411 7.629110 7.224373 11.296843 8.087424 34 H 2.433857 4.184538 3.169450 7.105947 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829291 2.742230 2.729808 4.583454 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675855 3.408422 40 H 3.782715 4.034317 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275429 9.765556 6.905901 42 H 7.643512 10.058955 9.632283 13.934536 10.621397 43 H 6.520283 8.783566 8.671076 13.632539 9.877078 44 H 3.385062 5.144565 5.013267 9.890831 6.134799 45 H 2.553285 3.924047 3.538627 8.137536 4.485988 46 H 2.767200 4.798652 4.189574 8.574608 5.085543 47 H 2.690895 4.482728 4.394987 9.433029 5.580778 48 H 3.436289 5.707284 5.403942 10.242495 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081598 9.037359 7.929035 6.717919 27 C 8.704113 9.612666 9.368722 8.147020 7.061720 28 C 10.087422 10.996185 10.727831 9.484149 8.423177 29 C 10.850229 11.858673 11.716587 10.527367 9.385012 30 C 10.333485 11.441871 11.462631 10.367931 9.136649 31 C 8.979491 10.111665 10.193812 9.151511 7.888627 32 H 7.913714 8.364055 8.099004 7.338871 6.830124 33 H 9.102868 10.067573 10.128230 9.226194 8.169192 34 H 5.111068 6.005544 5.852683 4.735866 3.543503 35 H 6.804321 8.074474 8.403944 7.546633 6.171402 36 H 2.932413 4.252806 5.275470 5.287845 4.290946 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255293 9.049229 8.674140 7.400712 6.416706 42 H 11.927479 12.924906 12.753907 11.544065 10.423578 43 H 11.064544 12.225133 12.328826 11.279845 10.015879 44 H 7.099229 8.258180 8.572054 7.795129 6.558490 45 H 5.426097 6.528199 6.829013 6.110353 4.919277 46 H 6.442525 7.429537 7.308342 6.150656 4.920410 47 H 6.778748 7.934589 8.089222 7.123602 5.811796 48 H 7.832752 8.935564 8.935741 7.822565 6.540416 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641967 5.633948 6.461279 7.226132 7.233147 33 H 3.159578 3.675730 4.089455 4.089970 3.621210 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764715 4.042673 5.000779 5.057818 4.104751 36 H 7.302341 8.314801 9.602633 10.032606 9.217938 37 H 8.342178 9.147967 10.518383 11.167564 10.526382 38 H 10.059770 10.636400 12.022194 12.855329 12.392430 39 H 8.152412 8.185660 9.468493 10.604078 10.586470 40 H 5.899036 6.126377 7.465019 8.475712 8.319284 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052831 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324067 3.654135 4.734219 5.439199 5.222371 47 H 4.008190 4.727354 5.639129 5.959723 5.405590 48 H 2.666691 3.192151 3.927896 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490856 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012590 4.964662 0.000000 35 H 2.833298 7.123864 4.786841 3.481434 0.000000 36 H 7.858161 8.734143 8.552667 5.226873 5.206687 37 H 9.148974 8.367997 9.279032 5.639152 6.817557 38 H 11.046147 9.117417 10.907629 7.028889 8.943161 39 H 9.447331 7.395260 9.501442 5.023911 8.084838 40 H 7.130743 6.469601 7.582251 2.759451 5.630027 41 H 3.369485 5.291252 4.230546 3.170953 4.522796 42 H 3.390732 8.010123 4.857153 6.933381 6.064863 43 H 2.136296 8.022626 4.128642 6.557717 4.576867 44 H 2.807662 5.154801 2.684979 3.642344 2.563057 45 H 4.106989 4.595870 3.790688 2.555956 3.020458 46 H 4.248093 7.417252 6.255343 2.653778 3.062839 47 H 4.428317 8.595656 6.840214 3.884644 2.513980 48 H 3.064998 7.890090 5.743617 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313141 0.000000 38 H 4.713088 2.457439 0.000000 39 H 6.301825 4.959450 4.305411 0.000000 40 H 4.762708 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809939 10.094666 7.337682 5.436641 42 H 11.095403 12.250694 13.926893 11.579330 9.493999 43 H 9.730046 11.174306 13.144506 11.550557 9.240091 44 H 6.035824 7.110394 9.065757 8.310214 6.115982 45 H 4.829712 5.526722 7.346540 6.682408 4.607618 46 H 5.809677 6.878674 8.454966 6.376974 4.040929 47 H 5.372872 6.965427 8.864081 7.541866 5.154630 48 H 6.703385 8.112802 9.925002 8.087721 5.702607 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494976 6.393852 6.057146 4.767436 4.407279 47 H 4.896815 6.873350 5.984932 4.911370 4.822663 48 H 3.556673 5.131637 4.543202 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499093449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000000 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2863 2403. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 0.000000074 -0.000000120 2 9 0.000000247 0.000000653 0.000000428 3 9 0.000000110 0.000000811 0.000000152 4 8 0.000000043 0.000000068 -0.000000040 5 7 0.000000133 0.000000055 0.000000419 6 7 0.000000347 -0.000000327 0.000000549 7 7 0.000000269 -0.000000116 0.000000792 8 7 -0.000000130 -0.000000052 -0.000000239 9 7 -0.000000505 -0.000001441 -0.000000811 10 6 0.000000278 -0.000000184 0.000000525 11 6 0.000000524 0.000000184 0.000000649 12 6 0.000000122 -0.000000019 0.000000340 13 6 0.000000105 0.000000291 0.000000115 14 6 0.000000032 0.000000298 -0.000000038 15 6 -0.000000103 0.000000496 -0.000000275 16 6 -0.000000042 0.000000140 -0.000000145 17 6 -0.000000142 -0.000000198 -0.000000230 18 6 -0.000000200 -0.000000373 -0.000000205 19 6 -0.000000175 -0.000001374 -0.000000481 20 6 -0.000000196 -0.000000562 -0.000000357 21 6 -0.000000227 -0.000000762 -0.000000400 22 6 -0.000000335 -0.000000976 -0.000000489 23 6 -0.000000417 -0.000000991 -0.000000617 24 6 -0.000000330 -0.000000788 -0.000000655 25 6 -0.000000230 -0.000000590 -0.000000450 26 6 0.000000077 0.000000536 0.000000172 27 6 0.000000126 0.000000556 0.000000109 28 6 0.000000128 0.000000762 0.000000248 29 6 0.000000221 0.000000975 0.000000330 30 6 0.000000260 0.000000930 0.000000391 31 6 0.000000166 0.000000719 0.000000356 32 1 0.000000260 -0.000000439 0.000000624 33 1 0.000000377 0.000000291 0.000000734 34 1 -0.000000110 -0.000000007 0.000000001 35 1 0.000000035 0.000000496 0.000000040 36 1 -0.000000135 -0.000000370 -0.000000280 37 1 -0.000000189 -0.000000765 -0.000000315 38 1 -0.000000280 -0.000001193 -0.000000471 39 1 -0.000000322 -0.000000845 -0.000000614 40 1 -0.000000243 -0.000000418 -0.000000454 41 1 0.000000026 0.000000420 0.000000030 42 1 0.000000249 0.000001137 0.000000414 43 1 0.000000291 0.000001077 0.000000515 44 1 0.000000210 0.000000251 0.000000397 45 1 0.000000115 -0.000000091 0.000000312 46 1 -0.000000174 0.000000406 -0.000000373 47 1 -0.000000169 0.000000560 -0.000000373 48 1 -0.000000072 0.000000696 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000040 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 3.50D-11 DEPred=-5.18D-12 R=-6.76D+00 Trust test=-6.76D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.52474467D-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= 2.25815735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 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-1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11130 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80829 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 D66 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-0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.429288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964715 7.977473 6.695200 2 9 0 -2.003131 10.812764 2.790481 3 9 0 2.382343 9.359622 -0.049468 4 8 0 1.084529 8.430858 4.470820 5 7 0 1.112608 11.208240 5.094552 6 7 0 2.114116 10.936109 5.958486 7 7 0 2.699027 12.629231 4.575612 8 7 0 -0.487526 7.380560 6.491537 9 7 0 3.764019 4.202883 11.977349 10 6 0 3.038401 11.812943 5.606703 11 6 0 1.479351 12.215169 4.279701 12 6 0 -0.110892 10.438691 5.110344 13 6 0 -0.054231 9.196521 4.177880 14 6 0 -1.351265 8.341294 4.376552 15 6 0 -1.364424 7.115300 3.453924 16 6 0 -1.472841 7.893722 5.807507 17 6 0 -2.182964 7.278235 8.052160 18 6 0 -0.862866 7.032153 7.771472 19 6 0 2.980633 4.685564 11.266065 20 6 0 0.124827 6.437176 8.682567 21 6 0 -0.109505 6.367915 10.064138 22 6 0 0.820641 5.792467 10.914128 23 6 0 2.016762 5.277901 10.392548 24 6 0 2.266449 5.349235 9.015125 25 6 0 1.326676 5.924062 8.173671 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183174 9.291833 1.968386 28 6 0 1.294981 9.718863 0.653794 29 6 0 0.327566 10.500703 0.041343 30 6 0 -0.791199 10.863454 0.784794 31 6 0 -0.900688 10.436251 2.098346 32 1 0 3.989764 11.868491 6.118726 33 1 0 0.834736 12.611519 3.507623 34 1 0 0.911039 7.992849 5.326942 35 1 0 -2.211544 8.973723 4.140460 36 1 0 -2.733148 7.070310 8.958607 37 1 0 -1.019368 6.782838 10.485362 38 1 0 0.631904 5.746193 11.981250 39 1 0 3.191831 4.951972 8.611894 40 1 0 1.515532 5.972933 7.107174 41 1 0 1.958841 8.682252 2.414589 42 1 0 0.449151 10.815765 -0.988880 43 1 0 -1.580380 11.473001 0.358540 44 1 0 -0.939879 11.090006 4.828550 45 1 0 -0.258189 10.114529 6.141987 46 1 0 -0.481604 6.497544 3.633679 47 1 0 -2.257017 6.511265 3.636148 48 1 0 -1.367276 7.422569 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920402 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642176 4.246252 4.793738 0.000000 5 N 5.442839 3.895250 5.611644 2.846696 0.000000 6 N 5.923748 5.196459 6.217135 3.090223 1.350354 7 N 7.629513 5.347573 5.672917 4.499324 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377572 9 N 9.350106 12.702326 13.158469 9.022384 10.172409 10 C 7.206459 5.860760 6.200118 4.067719 2.082461 11 C 6.598669 4.038837 5.264147 3.809649 1.346250 12 C 4.088235 3.016996 5.831318 2.422687 1.445479 13 C 4.036570 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716200 3.810426 5.599018 2.960091 5.057618 16 C 1.738016 4.231367 7.163482 2.935199 4.263670 17 C 1.715054 6.341176 9.529458 4.983076 5.920573 18 C 2.543572 6.356374 8.781549 4.079587 5.339298 19 C 8.190032 11.585163 12.257490 7.987352 9.171826 20 C 3.983391 7.641377 9.480796 4.757584 6.050836 21 C 4.700282 8.732044 10.837188 6.080021 7.044083 22 C 6.074745 9.958450 11.634602 6.967565 7.955081 23 C 6.765588 10.226714 11.217388 6.773261 8.003448 24 C 6.297202 9.318028 9.912794 5.616408 7.143542 25 C 4.981807 7.997859 8.974270 4.478143 6.119586 26 C 5.266007 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033973 4.687412 29 C 7.840894 3.617635 2.352110 4.947476 5.162539 30 C 6.927190 2.343956 3.609552 4.798194 4.724126 31 C 5.606859 1.355062 4.068234 3.686641 3.691419 32 H 7.989813 6.935889 6.850171 4.793047 3.124562 33 H 6.787552 3.435593 5.061899 4.297450 2.136527 34 H 4.110210 4.783089 5.739215 0.977188 3.230074 35 H 2.843673 2.290841 6.229623 3.356775 4.117444 36 H 2.449404 7.251529 10.609176 6.046981 6.844211 37 H 4.424574 8.741813 11.366358 6.581571 7.293171 38 H 6.771750 10.820526 12.683023 7.988670 8.802934 39 H 7.122529 9.758348 9.752017 5.804469 7.472332 40 H 4.925497 7.378265 7.964832 3.630085 5.623294 41 H 6.562145 4.514155 2.590321 2.248490 3.778746 42 H 8.874428 4.505248 2.596165 5.991645 6.132076 43 H 7.368064 2.555185 4.509546 5.767775 5.454548 44 H 4.155985 2.315404 6.150320 3.361141 2.073026 45 H 3.492612 3.842519 6.773212 2.725883 2.042647 46 H 4.210575 4.652650 5.473505 2.625125 5.183273 47 H 3.465314 4.391185 6.574234 3.943024 5.961785 48 H 4.611171 3.470748 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432219 0.000000 9 N 9.180699 11.266022 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951114 0.000000 11 C 2.203915 1.321597 5.668710 11.343290 2.086470 12 C 2.432577 3.602784 3.376642 10.052661 3.471741 13 C 3.301280 4.418384 2.972956 10.017343 4.295529 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940695 3.172760 10.364934 6.788753 16 C 4.705866 6.430171 1.304637 8.894602 5.979291 17 C 6.019004 8.034512 2.306626 7.760895 7.335291 18 C 5.233566 7.363958 1.378587 6.863107 6.539271 19 C 8.245639 10.389577 6.487468 1.163013 9.101167 20 C 5.623014 7.863531 2.462835 5.393642 6.844612 21 C 6.532172 8.787255 3.732537 4.832383 7.708850 22 C 7.258686 9.510335 4.877772 3.510084 8.326666 23 C 7.189277 9.399164 5.090238 2.592328 8.164241 24 C 6.370197 8.537842 4.251959 3.511639 7.347977 25 C 5.536038 7.732313 2.870938 4.834363 6.648176 26 C 4.037252 4.386133 4.430075 11.353621 4.670801 27 C 4.414884 4.498184 5.186820 11.521177 4.799501 28 C 5.503856 5.081559 6.536378 12.835306 5.652963 29 C 6.196283 5.542025 7.211427 13.926234 6.328019 30 C 5.934073 5.447013 6.692510 13.798062 6.230423 31 C 4.923371 4.889167 5.367316 12.578119 5.451630 32 H 2.100731 2.150797 6.350326 9.650699 1.081825 33 H 3.232730 2.148603 6.165635 12.289106 3.146427 34 H 3.241763 5.025678 1.920199 8.168920 4.381445 35 H 5.086012 6.137247 3.322344 10.949206 6.145971 36 H 6.887750 8.923047 3.350449 7.716743 8.187711 37 H 6.896448 9.106696 4.073177 5.635866 8.097454 38 H 8.087389 10.319528 5.836199 3.491699 9.123131 39 H 6.634149 8.687619 4.891995 3.494971 7.491837 40 H 5.129416 7.219125 2.524414 5.648662 6.219024 41 H 4.202760 4.560322 4.929566 10.713066 4.599594 42 H 7.145102 6.270101 8.284602 14.927881 7.155438 43 H 6.730301 6.118324 7.453594 14.711015 6.999422 44 H 3.259957 3.959144 4.090250 10.984737 4.117629 45 H 2.517239 4.185974 2.765750 9.229148 3.746817 46 H 5.642991 6.971458 2.991171 9.638860 6.673584 47 H 6.639224 7.929342 3.469872 10.543108 7.748052 48 H 6.090166 6.953730 4.180070 11.327865 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969479 2.522980 1.504239 2.481340 17 C 7.212304 4.789180 4.818856 3.915599 4.673364 18 C 6.673987 4.387660 4.272269 3.671221 4.347378 19 C 10.380659 8.974903 8.933168 8.921607 9.263513 20 C 7.389531 5.369213 5.285664 4.934194 5.478724 21 C 8.377026 6.411809 6.530858 6.146936 6.769663 22 C 9.257464 7.492600 7.598028 7.345311 7.885369 23 C 9.261825 7.685203 7.633262 7.544547 7.934290 24 C 8.377638 6.841171 6.601977 6.599744 6.872348 25 C 7.400293 5.642024 5.346235 5.237602 5.562110 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738421 3.586334 2.534190 3.623005 3.665293 28 C 4.405989 4.728157 3.809514 4.770665 4.657435 29 C 4.714836 5.088306 4.354032 5.125969 5.096027 30 C 4.381428 4.399276 3.851600 4.424443 4.636971 31 C 3.686115 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221130 6.633467 7.639458 33 H 1.081077 2.860789 3.591896 4.875291 5.920102 34 H 4.387219 2.659586 1.923776 2.478441 3.075064 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130614 5.747290 5.878156 4.951790 5.672474 37 H 8.617660 6.563643 6.822147 6.313200 7.047745 38 H 10.093546 8.353479 8.559680 8.276408 8.864257 39 H 8.628703 7.298829 6.943600 7.075686 7.214159 40 H 6.852841 5.155150 4.629950 4.613453 4.790133 41 H 4.023687 3.825698 2.725092 3.862946 3.818330 42 H 5.547756 6.136479 5.437900 6.176760 6.059786 43 H 5.028745 5.080240 4.700942 5.099462 5.349542 44 H 2.723949 1.091256 2.189299 2.815841 4.227070 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078975 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248256 5.758514 10.297918 6.766873 27 C 4.873190 7.238630 6.555017 10.530689 7.372204 28 C 6.128029 8.531623 7.907974 11.865741 8.752138 29 C 6.579245 8.992233 8.555867 12.917004 9.551131 30 C 5.874657 8.222252 7.968543 12.737743 9.099772 31 C 4.533177 6.860408 6.616167 11.497048 7.771502 32 H 6.762818 7.931658 7.047677 8.894262 7.142143 33 H 5.733410 7.629106 7.224374 11.296861 8.087430 34 H 2.433856 4.184536 3.169448 7.105950 3.781331 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829289 2.742234 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934541 10.621398 43 H 6.520280 8.783563 8.671074 13.632544 9.877079 44 H 3.385062 5.144563 5.013272 9.890849 6.134808 45 H 2.553281 3.924040 3.538630 8.137555 4.485997 46 H 2.767200 4.798654 4.189571 8.574594 5.085535 47 H 2.690895 4.482732 4.394984 9.433015 5.580771 48 H 3.436289 5.707286 5.403940 10.242485 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039558 9.081596 9.037363 7.929044 6.717928 27 C 8.704110 9.612664 9.368726 8.147030 7.061730 28 C 10.087419 10.996183 10.727835 9.484158 8.423186 29 C 10.850226 11.858671 11.716590 10.527376 9.385021 30 C 10.333481 11.441869 11.462635 10.367940 9.136656 31 C 8.979487 10.111663 10.193816 9.151520 7.888635 32 H 7.913699 8.364048 8.099023 7.338913 6.830159 33 H 9.102861 10.067572 10.128245 9.226221 8.169216 34 H 5.111061 6.005539 5.852686 4.735876 3.543514 35 H 6.804321 8.074474 8.403945 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674145 7.400723 6.416717 42 H 11.927476 12.924904 12.753911 11.544073 10.423586 43 H 11.064539 12.225131 12.328829 11.279853 10.015886 44 H 7.099229 8.258185 8.572069 7.795153 6.558512 45 H 5.426094 6.528203 6.829030 6.110380 4.919304 46 H 6.442521 7.429530 7.308329 6.150640 4.920394 47 H 6.778747 7.934585 8.089210 7.123584 5.811778 48 H 7.832749 8.935560 8.935732 7.822553 6.540405 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641972 5.633954 6.461287 7.226141 7.233155 33 H 3.159578 3.675728 4.089453 4.089971 3.621215 34 H 3.196343 3.611277 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000779 5.057816 4.104748 36 H 7.302339 8.314802 9.602634 10.032605 9.217936 37 H 8.342168 9.147958 10.518374 11.167555 10.526373 38 H 10.059765 10.636395 12.022189 12.855324 12.392425 39 H 8.152427 8.185676 9.468508 10.604092 10.586484 40 H 5.899052 6.126394 7.465035 8.475726 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987087 4.052826 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654140 4.734223 5.439202 5.222372 47 H 4.008190 4.727356 5.639132 5.959724 5.405589 48 H 2.666692 3.192154 3.927898 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012592 4.964661 0.000000 35 H 2.833295 7.123864 4.786843 3.481434 0.000000 36 H 7.858158 8.734129 8.552662 5.226870 5.206688 37 H 9.148965 8.367962 9.279012 5.639140 6.817555 38 H 11.046142 9.117398 10.907621 7.028882 8.943161 39 H 9.447345 7.395324 9.501481 5.023927 8.084841 40 H 7.130756 6.469657 7.582287 2.759474 5.630030 41 H 3.369485 5.291257 4.230541 3.170956 4.522797 42 H 3.390732 8.010133 4.857155 6.933383 6.064861 43 H 2.136295 8.022634 4.128648 6.557717 4.576863 44 H 2.807658 5.154800 2.684977 3.642345 2.563056 45 H 4.106987 4.595870 3.790688 2.555958 3.020455 46 H 4.248093 7.417254 6.255344 2.653776 3.062839 47 H 4.428316 8.595657 6.840216 3.884642 2.513980 48 H 3.064998 7.890093 5.743619 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305412 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809931 10.094661 7.337699 5.436660 42 H 11.095403 12.250685 13.926888 11.579344 9.494012 43 H 9.730042 11.174297 13.144501 11.550570 9.240102 44 H 6.035822 7.110383 9.065757 8.310245 6.116013 45 H 4.829704 5.526705 7.346537 6.682445 4.607656 46 H 5.809679 6.878673 8.454961 6.376953 4.040908 47 H 5.372876 6.965433 8.864080 7.541841 5.154604 48 H 6.703388 8.112802 9.924999 8.087706 5.702592 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987245 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494982 6.393855 6.057146 4.767436 4.407279 47 H 4.896820 6.873350 5.984930 4.911369 4.822661 48 H 3.556676 5.131638 4.543202 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495424147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000000 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2760. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3147 761. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000070 -0.000000107 2 9 0.000000201 0.000000716 0.000000357 3 9 0.000000114 0.000000790 0.000000183 4 8 -0.000000047 0.000000170 0.000000016 5 7 0.000000316 -0.000000046 0.000000553 6 7 0.000000069 -0.000000178 0.000000359 7 7 0.000000469 0.000000001 0.000000711 8 7 -0.000000036 -0.000000193 -0.000000152 9 7 -0.000000358 -0.000001494 -0.000000684 10 6 0.000000311 -0.000000331 0.000000663 11 6 0.000000170 0.000000032 0.000000670 12 6 0.000000246 0.000000234 0.000000314 13 6 0.000000049 0.000000212 0.000000133 14 6 -0.000000044 0.000000367 -0.000000062 15 6 -0.000000126 0.000000530 -0.000000253 16 6 -0.000000161 0.000000081 -0.000000112 17 6 -0.000000091 -0.000000277 -0.000000276 18 6 -0.000000109 -0.000000248 -0.000000315 19 6 -0.000000548 -0.000001192 -0.000000814 20 6 -0.000000219 -0.000000542 -0.000000419 21 6 -0.000000212 -0.000000805 -0.000000399 22 6 -0.000000263 -0.000001036 -0.000000461 23 6 -0.000000254 -0.000001053 -0.000000542 24 6 -0.000000278 -0.000000828 -0.000000480 25 6 -0.000000304 -0.000000536 -0.000000449 26 6 0.000000154 0.000000482 0.000000222 27 6 0.000000071 0.000000536 0.000000171 28 6 0.000000144 0.000000799 0.000000164 29 6 0.000000212 0.000000948 0.000000390 30 6 0.000000227 0.000000935 0.000000435 31 6 0.000000208 0.000000714 0.000000287 32 1 0.000000327 -0.000000451 0.000000628 33 1 0.000000374 0.000000321 0.000000745 34 1 0.000000007 -0.000000050 -0.000000177 35 1 0.000000069 0.000000434 0.000000087 36 1 -0.000000182 -0.000000327 -0.000000291 37 1 -0.000000187 -0.000000791 -0.000000321 38 1 -0.000000299 -0.000001187 -0.000000511 39 1 -0.000000353 -0.000000794 -0.000000616 40 1 -0.000000227 -0.000000389 -0.000000433 41 1 0.000000046 0.000000374 0.000000057 42 1 0.000000250 0.000001146 0.000000410 43 1 0.000000312 0.000001082 0.000000508 44 1 0.000000257 0.000000199 0.000000516 45 1 0.000000160 -0.000000056 0.000000247 46 1 -0.000000156 0.000000388 -0.000000360 47 1 -0.000000162 0.000000547 -0.000000384 48 1 -0.000000081 0.000000697 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000038 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 1.27D-11 DEPred=-5.43D-12 R=-2.35D+00 Trust test=-2.35D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.23112523D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. SLEqS3 Cycle: 1441 Max:0.193798E-09 RMS:0.820002E-10 Conv:0.104408E-10 SLEqS3 Cycle: 1441 Max:0.193798E-09 RMS:0.820002E-10 Conv:0.104408E-10 Iteration 1 RMS(Cart)= 0.00001435 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 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 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-0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 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2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 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-0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 -0.00000 0.00000 0.00000 0.00000 0.91814 D31 3.03379 -0.00000 0.00000 0.00000 0.00000 3.03379 D32 -1.13545 0.00000 0.00000 0.00000 0.00000 -1.13545 D33 3.04830 -0.00000 0.00000 0.00000 0.00000 3.04831 D34 -1.11923 -0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 0.00000 0.00000 0.00000 0.00000 0.99471 D36 -1.14767 -0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08192 0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11130 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 -0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36132 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-3.13255 D82 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D83 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11634 0.00000 0.00000 -0.00000 -0.00000 -3.11634 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 -0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.518745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977461 6.695196 2 9 0 -2.003127 10.812774 2.790486 3 9 0 2.382337 9.359615 -0.049469 4 8 0 1.084525 8.430852 4.470817 5 7 0 1.112614 11.208232 5.094553 6 7 0 2.114124 10.936096 5.958483 7 7 0 2.699037 12.629217 4.575609 8 7 0 -0.487530 7.380559 6.491536 9 7 0 3.764027 4.202910 11.977355 10 6 0 3.038412 11.812926 5.606697 11 6 0 1.479358 12.215162 4.279703 12 6 0 -0.110888 10.438686 5.110348 13 6 0 -0.054233 9.196518 4.177880 14 6 0 -1.351269 8.341295 4.376552 15 6 0 -1.364433 7.115304 3.453921 16 6 0 -1.472846 7.893719 5.807506 17 6 0 -2.182969 7.278224 8.052156 18 6 0 -0.862870 7.032149 7.771470 19 6 0 2.980639 4.685584 11.266069 20 6 0 0.124825 6.437176 8.682566 21 6 0 -0.109516 6.367898 10.064135 22 6 0 0.820633 5.792457 10.914127 23 6 0 2.016765 5.277914 10.392551 24 6 0 2.266461 5.349264 9.015130 25 6 0 1.326685 5.924085 8.173674 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968385 28 6 0 1.294977 9.718861 0.653794 29 6 0 0.327566 10.500707 0.041346 30 6 0 -0.791196 10.863462 0.784798 31 6 0 -0.900687 10.436258 2.098350 32 1 0 3.989777 11.868470 6.118716 33 1 0 0.834740 12.611516 3.507628 34 1 0 0.911036 7.992841 5.326938 35 1 0 -2.211547 8.973727 4.140463 36 1 0 -2.733155 7.070297 8.958602 37 1 0 -1.019388 6.782803 10.485357 38 1 0 0.631889 5.746171 11.981246 39 1 0 3.191851 4.952019 8.611902 40 1 0 1.515549 5.972968 7.107179 41 1 0 1.958833 8.682242 2.414587 42 1 0 0.449152 10.815770 -0.988877 43 1 0 -1.580374 11.473015 0.358546 44 1 0 -0.939874 11.090005 4.828560 45 1 0 -0.258180 10.114522 6.141991 46 1 0 -0.481615 6.497545 3.633672 47 1 0 -2.257027 6.511271 3.636144 48 1 0 -1.367287 7.422576 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793736 0.000000 5 N 5.442848 3.895248 5.611644 2.846696 0.000000 6 N 5.923760 5.196458 6.217131 3.090222 1.350354 7 N 7.629524 5.347567 5.672913 4.499323 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702320 13.158464 9.022380 10.172389 10 C 7.206471 5.860756 6.200112 4.067717 2.082461 11 C 6.598678 4.038832 5.264147 3.809648 1.346250 12 C 4.088243 3.016997 5.831319 2.422687 1.445478 13 C 4.036573 2.887098 4.882003 1.403149 2.499763 14 C 2.848107 3.008112 5.879324 2.439262 3.847802 15 C 3.716195 3.810428 5.599014 2.960091 5.057618 16 C 1.738016 4.231370 7.163480 2.935199 4.263673 17 C 1.715054 6.341180 9.529457 4.983078 5.920579 18 C 2.543572 6.356376 8.781546 4.079587 5.339298 19 C 8.190032 11.585158 12.257485 7.987348 9.171808 20 C 3.983391 7.641377 9.480793 4.757583 6.050830 21 C 4.700281 8.732048 10.837190 6.080027 7.044089 22 C 6.074744 9.958451 11.634603 6.967569 7.955081 23 C 6.765589 10.226710 11.217384 6.773258 8.003433 24 C 6.297204 9.318021 9.912785 5.616399 7.143515 25 C 4.981808 7.997853 8.974261 4.478133 6.119561 26 C 5.266009 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033970 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927194 2.343956 3.609552 4.798193 4.724124 31 C 5.606863 1.355062 4.068234 3.686640 3.691417 32 H 7.989826 6.935886 6.850162 4.793045 3.124562 33 H 6.787559 3.435587 5.061903 4.297450 2.136527 34 H 4.110214 4.783091 5.739212 0.977188 3.230074 35 H 2.843674 2.290845 6.229623 3.356775 4.117444 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424573 8.741822 11.366365 6.581581 7.293190 38 H 6.771749 10.820529 12.683026 7.988676 8.802940 39 H 7.122530 9.758337 9.752003 5.804454 7.472294 40 H 4.925499 7.378255 7.964817 3.630066 5.623257 41 H 6.562143 4.514155 2.590321 2.248487 3.778747 42 H 8.874430 4.505248 2.596166 5.991643 6.132073 43 H 7.368069 2.555185 4.509546 5.767774 5.454545 44 H 4.155991 2.315407 6.150325 3.361141 2.073026 45 H 3.492624 3.842523 6.773211 2.725881 2.042647 46 H 4.210570 4.652651 5.473499 2.625125 5.183273 47 H 3.465306 4.391188 6.574231 3.943024 5.961785 48 H 4.611166 3.470750 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180675 11.265998 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951088 0.000000 11 C 2.203915 1.321597 5.668707 11.343269 2.086470 12 C 2.432576 3.602784 3.376638 10.052644 3.471741 13 C 3.301280 4.418382 2.972954 10.017337 4.295528 14 C 4.609170 5.901769 2.478350 10.053093 5.730164 15 C 5.742094 6.940693 3.172764 10.364945 6.788751 16 C 4.705869 6.430173 1.304637 8.894602 5.979294 17 C 6.019012 8.034519 2.306626 7.760896 7.335300 18 C 5.233567 7.363959 1.378587 6.863107 6.539272 19 C 8.245618 10.389556 6.487468 1.163013 9.101145 20 C 5.623008 7.863525 2.462835 5.393642 6.844607 21 C 6.532181 8.787264 3.732538 4.832382 7.708861 22 C 7.258688 9.510337 4.877773 3.510083 8.326669 23 C 7.189260 9.399147 5.090238 2.592327 8.164223 24 C 6.370164 8.537810 4.251958 3.511639 7.347942 25 C 5.536009 7.732285 2.870937 4.834363 6.648145 26 C 4.037249 4.386130 4.430074 11.353615 4.670797 27 C 4.414881 4.498181 5.186818 11.521172 4.799497 28 C 5.503852 5.081554 6.536377 12.835301 5.652957 29 C 6.196278 5.542018 7.211426 13.926228 6.328012 30 C 5.934069 5.447005 6.692510 13.798056 6.230416 31 C 4.923368 4.889161 5.367316 12.578113 5.451625 32 H 2.100731 2.150797 6.350324 9.650670 1.081825 33 H 3.232730 2.148604 6.165632 12.289086 3.146427 34 H 3.241763 5.025677 1.920199 8.168916 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887759 8.923056 3.350449 7.716745 8.187721 37 H 6.896472 9.106721 4.073179 5.635865 8.097481 38 H 8.087399 10.319539 5.836200 3.491699 9.123144 39 H 6.634101 8.687571 4.891993 3.494971 7.491785 40 H 5.129370 7.219082 2.524411 5.648661 6.218977 41 H 4.202758 4.560321 4.929562 10.713061 4.599591 42 H 7.145097 6.270093 8.284602 14.927876 7.155430 43 H 6.730297 6.118316 7.453595 14.711009 6.999415 44 H 3.259957 3.959145 4.090244 10.984718 4.117629 45 H 2.517238 4.185974 2.765744 9.229127 3.746817 46 H 5.642991 6.971456 2.991176 9.638873 6.673582 47 H 6.639224 7.929340 3.469877 10.543122 7.748052 48 H 6.090165 6.953727 4.180073 11.327875 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212309 4.789184 4.818857 3.915598 4.673362 18 C 6.673987 4.387658 4.272268 3.671221 4.347380 19 C 10.380641 8.974888 8.933162 8.921608 9.263523 20 C 7.389525 5.369207 5.285662 4.934194 5.478729 21 C 8.377032 6.411811 6.530861 6.146938 6.769666 22 C 9.257464 7.492598 7.598029 7.345312 7.885374 23 C 9.261810 7.685190 7.633258 7.544547 7.934299 24 C 8.377611 6.841150 6.601967 6.599744 6.872361 25 C 7.400269 5.642004 5.346225 5.237602 5.562121 26 C 3.316565 2.517995 1.524988 2.537873 2.998597 27 C 3.738421 3.586335 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125970 5.096026 30 C 4.381423 4.399277 3.851600 4.424445 4.636972 31 C 3.686111 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639456 33 H 1.081077 2.860789 3.591896 4.875290 5.920101 34 H 4.387219 2.659586 1.923777 2.478442 3.075065 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130621 5.747294 5.878158 4.951790 5.672472 37 H 8.617679 6.563655 6.822155 6.313203 7.047745 38 H 10.093553 8.353482 8.559683 8.276409 8.864260 39 H 8.628663 7.298800 6.943586 7.075685 7.214173 40 H 6.852804 5.155121 4.629934 4.613452 4.790149 41 H 4.023689 3.825699 2.725091 3.862943 3.818326 42 H 5.547752 6.136480 5.437900 6.176761 6.059785 43 H 5.028739 5.080241 4.700942 5.099464 5.349544 44 H 2.723950 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176700 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764506 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297913 6.766871 27 C 4.873189 7.238630 6.555015 10.530684 7.372201 28 C 6.128029 8.531622 7.907973 11.865737 8.752136 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222254 7.968544 12.737738 9.099771 31 C 4.533179 6.860411 6.616168 11.497043 7.771501 32 H 6.762821 7.931667 7.047679 8.894237 7.142138 33 H 5.733411 7.629109 7.224373 11.296844 8.087424 34 H 2.433857 4.184538 3.169449 7.105947 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742230 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883302 4.634008 2.675855 3.408422 40 H 3.782716 4.034317 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275429 9.765556 6.905901 42 H 7.643512 10.058955 9.632283 13.934536 10.621397 43 H 6.520283 8.783566 8.671076 13.632539 9.877078 44 H 3.385061 5.144564 5.013267 9.890832 6.134799 45 H 2.553284 3.924046 3.538627 8.137536 4.485988 46 H 2.767200 4.798653 4.189574 8.574607 5.085542 47 H 2.690895 4.482729 4.394987 9.433028 5.580777 48 H 3.436289 5.707284 5.403942 10.242495 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039561 9.081597 9.037359 7.929036 6.717920 27 C 8.704112 9.612665 9.368722 8.147021 7.061721 28 C 10.087421 10.996185 10.727831 9.484150 8.423178 29 C 10.850228 11.858672 11.716587 10.527368 9.385013 30 C 10.333484 11.441870 11.462631 10.367932 9.136649 31 C 8.979490 10.111664 10.193812 9.151512 7.888628 32 H 7.913711 8.364053 8.099004 7.338875 6.830126 33 H 9.102866 10.067571 10.128231 9.226197 8.169194 34 H 5.111067 6.005543 5.852683 4.735867 3.543505 35 H 6.804321 8.074474 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255292 9.049229 8.674140 7.400713 6.416707 42 H 11.927479 12.924905 12.753907 11.544066 10.423578 43 H 11.064543 12.225133 12.328826 11.279846 10.015880 44 H 7.099228 8.258179 8.572054 7.795131 6.558492 45 H 5.426095 6.528198 6.829013 6.110354 4.919279 46 H 6.442525 7.429537 7.308341 6.150655 4.920409 47 H 6.778748 7.934590 8.089221 7.123601 5.811795 48 H 7.832752 8.935564 8.935741 7.822565 6.540415 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641967 5.633948 6.461280 7.226132 7.233148 33 H 3.159578 3.675731 4.089455 4.089970 3.621211 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057818 4.104751 36 H 7.302340 8.314801 9.602633 10.032606 9.217938 37 H 8.342176 9.147965 10.518381 11.167563 10.526381 38 H 10.059769 10.636399 12.022193 12.855327 12.392429 39 H 8.152414 8.185662 9.468494 10.604079 10.586472 40 H 5.899038 6.126379 7.465021 8.475714 8.319286 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052831 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324067 3.654136 4.734219 5.439199 5.222371 47 H 4.008190 4.727354 5.639130 5.959723 5.405590 48 H 2.666691 3.192151 3.927896 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490856 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012590 4.964662 0.000000 35 H 2.833297 7.123864 4.786842 3.481434 0.000000 36 H 7.858161 8.734141 8.552666 5.226872 5.206687 37 H 9.148973 8.367992 9.279029 5.639150 6.817556 38 H 11.046146 9.117413 10.907626 7.028888 8.943161 39 H 9.447333 7.395265 9.501446 5.023913 8.084839 40 H 7.130745 6.469607 7.582255 2.759453 5.630027 41 H 3.369485 5.291252 4.230546 3.170953 4.522796 42 H 3.390732 8.010123 4.857154 6.933381 6.064863 43 H 2.136296 8.022626 4.128642 6.557717 4.576867 44 H 2.807662 5.154801 2.684979 3.642345 2.563057 45 H 4.106989 4.595870 3.790688 2.555956 3.020458 46 H 4.248093 7.417252 6.255343 2.653777 3.062839 47 H 4.428317 8.595656 6.840215 3.884643 2.513980 48 H 3.064999 7.890090 5.743617 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313142 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305411 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809937 10.094665 7.337684 5.436643 42 H 11.095403 12.250692 13.926892 11.579332 9.494001 43 H 9.730046 11.174305 13.144505 11.550558 9.240092 44 H 6.035823 7.110391 9.065755 8.310216 6.115985 45 H 4.829710 5.526719 7.346538 6.682411 4.607622 46 H 5.809678 6.878674 8.454966 6.376972 4.040928 47 H 5.372873 6.965428 8.864081 7.541864 5.154627 48 H 6.703386 8.112802 9.925002 8.087720 5.702606 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531883 0.000000 45 H 4.567287 7.200093 6.086208 1.772392 0.000000 46 H 3.494976 6.393853 6.057146 4.767436 4.407279 47 H 4.896815 6.873350 5.984932 4.911370 4.822663 48 H 3.556673 5.131637 4.543203 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499125989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000001 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2760. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000000073 -0.000000131 2 9 0.000000242 0.000000655 0.000000426 3 9 0.000000109 0.000000811 0.000000152 4 8 0.000000039 0.000000066 -0.000000033 5 7 0.000000167 0.000000046 0.000000431 6 7 0.000000329 -0.000000315 0.000000526 7 7 0.000000282 -0.000000105 0.000000784 8 7 -0.000000152 -0.000000036 -0.000000280 9 7 -0.000000470 -0.000001461 -0.000000779 10 6 0.000000276 -0.000000199 0.000000544 11 6 0.000000495 0.000000173 0.000000655 12 6 0.000000122 -0.000000012 0.000000353 13 6 0.000000092 0.000000291 0.000000104 14 6 0.000000018 0.000000306 -0.000000026 15 6 -0.000000101 0.000000497 -0.000000274 16 6 -0.000000017 0.000000138 -0.000000151 17 6 -0.000000175 -0.000000196 -0.000000211 18 6 -0.000000198 -0.000000365 -0.000000216 19 6 -0.000000380 -0.000001250 -0.000000666 20 6 -0.000000190 -0.000000570 -0.000000344 21 6 -0.000000225 -0.000000772 -0.000000343 22 6 -0.000000213 -0.000001035 -0.000000529 23 6 -0.000000337 -0.000001039 -0.000000553 24 6 -0.000000339 -0.000000801 -0.000000511 25 6 -0.000000179 -0.000000614 -0.000000455 26 6 0.000000084 0.000000537 0.000000173 27 6 0.000000115 0.000000558 0.000000117 28 6 0.000000141 0.000000752 0.000000257 29 6 0.000000220 0.000000979 0.000000324 30 6 0.000000250 0.000000933 0.000000394 31 6 0.000000181 0.000000709 0.000000362 32 1 0.000000261 -0.000000437 0.000000620 33 1 0.000000381 0.000000291 0.000000729 34 1 -0.000000100 -0.000000007 -0.000000009 35 1 0.000000039 0.000000487 0.000000042 36 1 -0.000000134 -0.000000372 -0.000000273 37 1 -0.000000199 -0.000000758 -0.000000321 38 1 -0.000000295 -0.000001183 -0.000000498 39 1 -0.000000351 -0.000000829 -0.000000623 40 1 -0.000000250 -0.000000410 -0.000000467 41 1 0.000000025 0.000000422 0.000000028 42 1 0.000000249 0.000001137 0.000000410 43 1 0.000000288 0.000001079 0.000000514 44 1 0.000000210 0.000000249 0.000000395 45 1 0.000000117 -0.000000086 0.000000308 46 1 -0.000000175 0.000000405 -0.000000374 47 1 -0.000000167 0.000000562 -0.000000373 48 1 -0.000000072 0.000000693 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001461 RMS 0.000000464 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 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -4.55D-13 DEPred=-4.52D-12 R= 1.01D-01 Trust test= 1.01D-01 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.11458567D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 -0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.567599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964715 7.977474 6.695200 2 9 0 -2.003131 10.812764 2.790480 3 9 0 2.382343 9.359622 -0.049467 4 8 0 1.084529 8.430858 4.470820 5 7 0 1.112608 11.208240 5.094552 6 7 0 2.114115 10.936110 5.958487 7 7 0 2.699027 12.629231 4.575612 8 7 0 -0.487526 7.380559 6.491537 9 7 0 3.764019 4.202882 11.977348 10 6 0 3.038401 11.812943 5.606703 11 6 0 1.479351 12.215169 4.279701 12 6 0 -0.110893 10.438691 5.110344 13 6 0 -0.054231 9.196521 4.177880 14 6 0 -1.351265 8.341293 4.376552 15 6 0 -1.364424 7.115300 3.453924 16 6 0 -1.472841 7.893722 5.807507 17 6 0 -2.182964 7.278235 8.052161 18 6 0 -0.862866 7.032154 7.771472 19 6 0 2.980633 4.685563 11.266064 20 6 0 0.124827 6.437176 8.682566 21 6 0 -0.109504 6.367915 10.064138 22 6 0 0.820641 5.792467 10.914128 23 6 0 2.016762 5.277901 10.392548 24 6 0 2.266448 5.349234 9.015125 25 6 0 1.326675 5.924062 8.173670 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183174 9.291833 1.968386 28 6 0 1.294981 9.718863 0.653794 29 6 0 0.327567 10.500703 0.041343 30 6 0 -0.791199 10.863454 0.784793 31 6 0 -0.900688 10.436251 2.098346 32 1 0 3.989763 11.868492 6.118726 33 1 0 0.834735 12.611519 3.507623 34 1 0 0.911038 7.992848 5.326942 35 1 0 -2.211544 8.973723 4.140459 36 1 0 -2.733148 7.070312 8.958608 37 1 0 -1.019367 6.782839 10.485363 38 1 0 0.631905 5.746194 11.981249 39 1 0 3.191830 4.951971 8.611893 40 1 0 1.515532 5.972932 7.107173 41 1 0 1.958841 8.682252 2.414590 42 1 0 0.449152 10.815764 -0.988880 43 1 0 -1.580379 11.473001 0.358539 44 1 0 -0.939879 11.090006 4.828550 45 1 0 -0.258189 10.114530 6.141987 46 1 0 -0.481604 6.497544 3.633679 47 1 0 -2.257016 6.511265 3.636148 48 1 0 -1.367276 7.422569 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920401 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642176 4.246252 4.793738 0.000000 5 N 5.442838 3.895250 5.611644 2.846696 0.000000 6 N 5.923747 5.196460 6.217135 3.090224 1.350354 7 N 7.629513 5.347573 5.672917 4.499324 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377572 9 N 9.350106 12.702326 13.158469 9.022384 10.172409 10 C 7.206458 5.860760 6.200118 4.067719 2.082461 11 C 6.598668 4.038837 5.264147 3.809648 1.346250 12 C 4.088234 3.016996 5.831318 2.422687 1.445479 13 C 4.036569 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716200 3.810426 5.599018 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935199 4.263670 17 C 1.715054 6.341176 9.529458 4.983076 5.920572 18 C 2.543572 6.356375 8.781548 4.079586 5.339298 19 C 8.190032 11.585163 12.257489 7.987351 9.171826 20 C 3.983391 7.641377 9.480796 4.757584 6.050836 21 C 4.700282 8.732045 10.837188 6.080021 7.044082 22 C 6.074745 9.958450 11.634601 6.967565 7.955081 23 C 6.765588 10.226714 11.217388 6.773261 8.003448 24 C 6.297202 9.318029 9.912794 5.616408 7.143542 25 C 4.981807 7.997859 8.974269 4.478143 6.119587 26 C 5.266006 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033973 4.687412 29 C 7.840894 3.617635 2.352110 4.947476 5.162539 30 C 6.927190 2.343956 3.609552 4.798194 4.724126 31 C 5.606858 1.355062 4.068234 3.686641 3.691419 32 H 7.989813 6.935889 6.850171 4.793047 3.124562 33 H 6.787551 3.435593 5.061898 4.297449 2.136527 34 H 4.110210 4.783089 5.739215 0.977188 3.230074 35 H 2.843673 2.290841 6.229623 3.356775 4.117444 36 H 2.449404 7.251529 10.609176 6.046981 6.844211 37 H 4.424574 8.741813 11.366358 6.581570 7.293171 38 H 6.771750 10.820526 12.683022 7.988669 8.802933 39 H 7.122529 9.758348 9.752016 5.804469 7.472333 40 H 4.925497 7.378265 7.964831 3.630086 5.623295 41 H 6.562144 4.514155 2.590321 2.248489 3.778746 42 H 8.874428 4.505248 2.596165 5.991645 6.132075 43 H 7.368064 2.555185 4.509546 5.767775 5.454548 44 H 4.155984 2.315404 6.150321 3.361140 2.073026 45 H 3.492611 3.842519 6.773212 2.725883 2.042647 46 H 4.210575 4.652650 5.473505 2.625125 5.183273 47 H 3.465314 4.391185 6.574235 3.943024 5.961785 48 H 4.611171 3.470748 4.882392 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432219 0.000000 9 N 9.180699 11.266022 7.633308 0.000000 10 C 1.321701 1.358178 5.732462 9.951114 0.000000 11 C 2.203915 1.321597 5.668711 11.343290 2.086470 12 C 2.432577 3.602784 3.376642 10.052661 3.471741 13 C 3.301280 4.418384 2.972956 10.017343 4.295529 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742095 6.940695 3.172759 10.364934 6.788753 16 C 4.705866 6.430171 1.304637 8.894602 5.979291 17 C 6.019003 8.034511 2.306626 7.760895 7.335290 18 C 5.233565 7.363958 1.378587 6.863107 6.539270 19 C 8.245639 10.389577 6.487468 1.163013 9.101167 20 C 5.623013 7.863531 2.462835 5.393642 6.844612 21 C 6.532171 8.787255 3.732537 4.832382 7.708850 22 C 7.258686 9.510334 4.877772 3.510083 8.326665 23 C 7.189277 9.399164 5.090238 2.592327 8.164241 24 C 6.370198 8.537842 4.251959 3.511639 7.347978 25 C 5.536039 7.732313 2.870938 4.834363 6.648176 26 C 4.037252 4.386133 4.430075 11.353621 4.670801 27 C 4.414884 4.498184 5.186820 11.521176 4.799501 28 C 5.503856 5.081558 6.536378 12.835306 5.652963 29 C 6.196283 5.542025 7.211426 13.926233 6.328019 30 C 5.934073 5.447012 6.692510 13.798062 6.230423 31 C 4.923371 4.889167 5.367316 12.578118 5.451630 32 H 2.100731 2.150797 6.350326 9.650698 1.081825 33 H 3.232730 2.148603 6.165635 12.289106 3.146427 34 H 3.241763 5.025678 1.920199 8.168919 4.381445 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887748 8.923046 3.350449 7.716743 8.187710 37 H 6.896447 9.106696 4.073177 5.635865 8.097453 38 H 8.087388 10.319528 5.836199 3.491699 9.123130 39 H 6.634150 8.687620 4.891995 3.494971 7.491838 40 H 5.129417 7.219126 2.524414 5.648661 6.219025 41 H 4.202760 4.560322 4.929565 10.713065 4.599594 42 H 7.145102 6.270101 8.284602 14.927881 7.155438 43 H 6.730301 6.118324 7.453594 14.711014 6.999422 44 H 3.259957 3.959144 4.090250 10.984737 4.117629 45 H 2.517239 4.185974 2.765750 9.229148 3.746817 46 H 5.642991 6.971458 2.991171 9.638859 6.673584 47 H 6.639224 7.929342 3.469872 10.543107 7.748052 48 H 6.090166 6.953730 4.180070 11.327864 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969479 2.522980 1.504239 2.481340 17 C 7.212303 4.789179 4.818856 3.915599 4.673364 18 C 6.673987 4.387660 4.272269 3.671221 4.347378 19 C 10.380659 8.974903 8.933168 8.921607 9.263512 20 C 7.389531 5.369213 5.285664 4.934194 5.478724 21 C 8.377026 6.411809 6.530858 6.146936 6.769663 22 C 9.257464 7.492600 7.598028 7.345311 7.885369 23 C 9.261825 7.685203 7.633262 7.544547 7.934290 24 C 8.377639 6.841171 6.601977 6.599744 6.872348 25 C 7.400294 5.642025 5.346235 5.237602 5.562110 26 C 3.316567 2.517995 1.524988 2.537874 2.998597 27 C 3.738421 3.586334 2.534190 3.623005 3.665293 28 C 4.405989 4.728157 3.809514 4.770665 4.657435 29 C 4.714836 5.088306 4.354032 5.125969 5.096027 30 C 4.381428 4.399276 3.851600 4.424443 4.636972 31 C 3.686115 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639458 33 H 1.081077 2.860789 3.591896 4.875291 5.920102 34 H 4.387219 2.659587 1.923777 2.478441 3.075063 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130614 5.747289 5.878156 4.951790 5.672475 37 H 8.617659 6.563642 6.822147 6.313200 7.047746 38 H 10.093545 8.353479 8.559679 8.276408 8.864257 39 H 8.628703 7.298829 6.943600 7.075686 7.214158 40 H 6.852842 5.155151 4.629950 4.613453 4.790133 41 H 4.023687 3.825698 2.725092 3.862946 3.818330 42 H 5.547755 6.136479 5.437900 6.176760 6.059786 43 H 5.028745 5.080240 4.700942 5.099462 5.349543 44 H 2.723950 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078974 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248256 5.758514 10.297918 6.766873 27 C 4.873190 7.238630 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865741 8.752138 29 C 6.579245 8.992233 8.555867 12.917003 9.551130 30 C 5.874658 8.222252 7.968543 12.737742 9.099772 31 C 4.533177 6.860408 6.616168 11.497048 7.771502 32 H 6.762818 7.931657 7.047677 8.894262 7.142142 33 H 5.733410 7.629105 7.224374 11.296861 8.087430 34 H 2.433855 4.184535 3.169448 7.105950 3.781330 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829289 2.742234 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883299 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905904 42 H 7.643512 10.058954 9.632283 13.934540 10.621398 43 H 6.520281 8.783563 8.671074 13.632543 9.877079 44 H 3.385062 5.144563 5.013272 9.890849 6.134808 45 H 2.553281 3.924039 3.538629 8.137555 4.485997 46 H 2.767200 4.798654 4.189571 8.574594 5.085535 47 H 2.690895 4.482733 4.394984 9.433015 5.580771 48 H 3.436289 5.707286 5.403940 10.242485 6.526969 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039558 9.081596 9.037363 7.929044 6.717929 27 C 8.704109 9.612663 9.368726 8.147030 7.061730 28 C 10.087418 10.996183 10.727835 9.484158 8.423186 29 C 10.850225 11.858670 11.716590 10.527376 9.385021 30 C 10.333481 11.441869 11.462635 10.367940 9.136656 31 C 8.979487 10.111663 10.193816 9.151520 7.888635 32 H 7.913698 8.364047 8.099023 7.338914 6.830160 33 H 9.102861 10.067571 10.128245 9.226221 8.169216 34 H 5.111061 6.005539 5.852686 4.735876 3.543515 35 H 6.804321 8.074474 8.403945 7.546635 6.171404 36 H 2.932416 4.252807 5.275469 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255289 9.049227 8.674144 7.400722 6.416717 42 H 11.927476 12.924903 12.753911 11.544073 10.423585 43 H 11.064539 12.225131 12.328829 11.279853 10.015886 44 H 7.099229 8.258185 8.572069 7.795153 6.558513 45 H 5.426094 6.528203 6.829030 6.110381 4.919304 46 H 6.442520 7.429530 7.308329 6.150639 4.920394 47 H 6.778747 7.934585 8.089209 7.123583 5.811778 48 H 7.832749 8.935559 8.935732 7.822553 6.540405 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641972 5.633954 6.461287 7.226141 7.233155 33 H 3.159578 3.675727 4.089452 4.089970 3.621214 34 H 3.196343 3.611276 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000779 5.057816 4.104749 36 H 7.302339 8.314802 9.602634 10.032605 9.217936 37 H 8.342168 9.147958 10.518374 11.167555 10.526373 38 H 10.059765 10.636394 12.022188 12.855323 12.392425 39 H 8.152428 8.185676 9.468507 10.604092 10.586484 40 H 5.899052 6.126394 7.465035 8.475726 8.319297 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987088 4.052826 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654140 4.734223 5.439202 5.222372 47 H 4.008190 4.727356 5.639132 5.959724 5.405589 48 H 2.666692 3.192154 3.927898 4.235061 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012592 4.964661 0.000000 35 H 2.833295 7.123864 4.786843 3.481433 0.000000 36 H 7.858158 8.734128 8.552661 5.226869 5.206688 37 H 9.148965 8.367961 9.279012 5.639139 6.817555 38 H 11.046142 9.117396 10.907620 7.028882 8.943161 39 H 9.447345 7.395325 9.501481 5.023928 8.084841 40 H 7.130756 6.469658 7.582288 2.759474 5.630030 41 H 3.369485 5.291257 4.230541 3.170956 4.522797 42 H 3.390732 8.010133 4.857154 6.933383 6.064861 43 H 2.136295 8.022634 4.128648 6.557717 4.576864 44 H 2.807658 5.154800 2.684978 3.642345 2.563056 45 H 4.106987 4.595870 3.790688 2.555958 3.020456 46 H 4.248093 7.417254 6.255344 2.653776 3.062839 47 H 4.428316 8.595657 6.840216 3.884642 2.513980 48 H 3.064998 7.890093 5.743619 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809930 10.094661 7.337699 5.436660 42 H 11.095402 12.250685 13.926888 11.579344 9.494012 43 H 9.730042 11.174297 13.144501 11.550570 9.240102 44 H 6.035821 7.110383 9.065757 8.310246 6.116013 45 H 4.829704 5.526705 7.346537 6.682445 4.607657 46 H 5.809680 6.878673 8.454961 6.376953 4.040907 47 H 5.372877 6.965433 8.864080 7.541841 5.154603 48 H 6.703388 8.112802 9.924998 8.087706 5.702592 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987245 4.531878 0.000000 45 H 4.567289 7.200092 6.086206 1.772392 0.000000 46 H 3.494982 6.393855 6.057146 4.767436 4.407279 47 H 4.896820 6.873351 5.984930 4.911369 4.822661 48 H 3.556676 5.131638 4.543202 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495756271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000001 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3144 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3642 725. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 0.000000068 -0.000000116 2 9 0.000000227 0.000000707 0.000000349 3 9 0.000000123 0.000000787 0.000000170 4 8 -0.000000045 0.000000159 0.000000002 5 7 0.000000267 -0.000000016 0.000000502 6 7 0.000000140 -0.000000206 0.000000421 7 7 0.000000415 -0.000000035 0.000000720 8 7 -0.000000031 -0.000000195 -0.000000133 9 7 -0.000000390 -0.000001479 -0.000000712 10 6 0.000000317 -0.000000308 0.000000637 11 6 0.000000229 0.000000081 0.000000661 12 6 0.000000192 0.000000193 0.000000295 13 6 0.000000068 0.000000248 0.000000128 14 6 -0.000000027 0.000000361 -0.000000059 15 6 -0.000000116 0.000000520 -0.000000249 16 6 -0.000000179 0.000000090 -0.000000118 17 6 -0.000000070 -0.000000278 -0.000000291 18 6 -0.000000110 -0.000000267 -0.000000276 19 6 -0.000000360 -0.000001304 -0.000000645 20 6 -0.000000224 -0.000000537 -0.000000431 21 6 -0.000000225 -0.000000796 -0.000000429 22 6 -0.000000374 -0.000000987 -0.000000431 23 6 -0.000000310 -0.000001017 -0.000000580 24 6 -0.000000279 -0.000000804 -0.000000621 25 6 -0.000000325 -0.000000527 -0.000000454 26 6 0.000000173 0.000000480 0.000000206 27 6 0.000000061 0.000000538 0.000000178 28 6 0.000000139 0.000000786 0.000000197 29 6 0.000000221 0.000000952 0.000000369 30 6 0.000000221 0.000000942 0.000000433 31 6 0.000000179 0.000000713 0.000000333 32 1 0.000000319 -0.000000456 0.000000626 33 1 0.000000380 0.000000309 0.000000758 34 1 0.000000004 -0.000000049 -0.000000164 35 1 0.000000062 0.000000442 0.000000082 36 1 -0.000000179 -0.000000332 -0.000000289 37 1 -0.000000189 -0.000000802 -0.000000320 38 1 -0.000000297 -0.000001202 -0.000000491 39 1 -0.000000324 -0.000000796 -0.000000612 40 1 -0.000000222 -0.000000383 -0.000000426 41 1 0.000000038 0.000000378 0.000000048 42 1 0.000000250 0.000001147 0.000000405 43 1 0.000000308 0.000001087 0.000000507 44 1 0.000000264 0.000000199 0.000000512 45 1 0.000000161 -0.000000055 0.000000264 46 1 -0.000000163 0.000000395 -0.000000361 47 1 -0.000000166 0.000000547 -0.000000382 48 1 -0.000000081 0.000000700 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001479 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000041 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -2.27D-12 DEPred=-4.57D-12 R= 4.98D-01 Trust test= 4.98D-01 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.45975532D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 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0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 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-1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11130 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 -0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36132 0.00000 0.00000 0.00001 0.00001 2.36133 D64 -0.80829 0.00000 0.00000 0.00001 0.00001 -0.80828 D65 -1.77117 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34241 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0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.427411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964722 7.977458 6.695195 2 9 0 -2.003124 10.812779 2.790490 3 9 0 2.382332 9.359612 -0.049472 4 8 0 1.084525 8.430849 4.470815 5 7 0 1.112618 11.208230 5.094552 6 7 0 2.114130 10.936092 5.958479 7 7 0 2.699040 12.629214 4.575605 8 7 0 -0.487530 7.380559 6.491536 9 7 0 3.764028 4.202918 11.977359 10 6 0 3.038418 11.812921 5.606691 11 6 0 1.479360 12.215160 4.279702 12 6 0 -0.110885 10.438684 5.110349 13 6 0 -0.054232 9.196517 4.177880 14 6 0 -1.351270 8.341295 4.376552 15 6 0 -1.364436 7.115305 3.453920 16 6 0 -1.472846 7.893718 5.807506 17 6 0 -2.182971 7.278219 8.052154 18 6 0 -0.862871 7.032147 7.771470 19 6 0 2.980639 4.685590 11.266072 20 6 0 0.124824 6.437176 8.682566 21 6 0 -0.109522 6.367888 10.064134 22 6 0 0.820626 5.792449 10.914127 23 6 0 2.016766 5.277918 10.392553 24 6 0 2.266466 5.349278 9.015134 25 6 0 1.326690 5.924096 8.173677 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183167 9.291827 1.968384 28 6 0 1.294974 9.718859 0.653793 29 6 0 0.327565 10.500709 0.041347 30 6 0 -0.791196 10.863466 0.784800 31 6 0 -0.900686 10.436260 2.098352 32 1 0 3.989785 11.868463 6.118707 33 1 0 0.834741 12.611516 3.507630 34 1 0 0.911036 7.992838 5.326936 35 1 0 -2.211547 8.973730 4.140464 36 1 0 -2.733158 7.070291 8.958599 37 1 0 -1.019400 6.782784 10.485354 38 1 0 0.631878 5.746156 11.981245 39 1 0 3.191862 4.952042 8.611907 40 1 0 1.515558 5.972986 7.107183 41 1 0 1.958830 8.682237 2.414584 42 1 0 0.449150 10.815772 -0.988876 43 1 0 -1.580373 11.473021 0.358549 44 1 0 -0.939871 11.090004 4.828564 45 1 0 -0.258175 10.114519 6.141992 46 1 0 -0.481618 6.497545 3.633670 47 1 0 -2.257031 6.511273 3.636144 48 1 0 -1.367290 7.422578 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246253 4.793736 0.000000 5 N 5.442853 3.895245 5.611644 2.846697 0.000000 6 N 5.923766 5.196455 6.217130 3.090222 1.350354 7 N 7.629529 5.347563 5.672913 4.499323 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377568 9 N 9.350107 12.702318 13.158466 9.022380 10.172384 10 C 7.206477 5.860753 6.200110 4.067717 2.082461 11 C 6.598682 4.038827 5.264149 3.809650 1.346250 12 C 4.088247 3.016997 5.831320 2.422687 1.445478 13 C 4.036574 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008113 5.879323 2.439262 3.847802 15 C 3.716192 3.810429 5.599012 2.960091 5.057618 16 C 1.738015 4.231371 7.163479 2.935200 4.263674 17 C 1.715054 6.341181 9.529457 4.983079 5.920583 18 C 2.543572 6.356376 8.781547 4.079588 5.339299 19 C 8.190033 11.585156 12.257487 7.987348 9.171804 20 C 3.983391 7.641376 9.480795 4.757584 6.050829 21 C 4.700280 8.732049 10.837194 6.080031 7.044096 22 C 6.074744 9.958452 11.634607 6.967572 7.955086 23 C 6.765589 10.226709 11.217386 6.773258 8.003430 24 C 6.297204 9.318017 9.912784 5.616396 7.143504 25 C 4.981809 7.997849 8.974259 4.478129 6.119552 26 C 5.266009 2.375624 3.626511 2.358305 3.022818 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162536 30 C 6.927194 2.343956 3.609552 4.798193 4.724122 31 C 5.606864 1.355061 4.068234 3.686640 3.691415 32 H 7.989833 6.935882 6.850159 4.793044 3.124563 33 H 6.787561 3.435582 5.061907 4.297452 2.136527 34 H 4.110215 4.783091 5.739212 0.977188 3.230075 35 H 2.843674 2.290845 6.229622 3.356775 4.117444 36 H 2.449403 7.251533 10.609174 6.046985 6.844223 37 H 4.424572 8.741826 11.366371 6.581588 7.293204 38 H 6.771748 10.820531 12.683032 7.988681 8.802949 39 H 7.122531 9.758331 9.752000 5.804447 7.472277 40 H 4.925500 7.378249 7.964813 3.630057 5.623240 41 H 6.562142 4.514155 2.590321 2.248487 3.778749 42 H 8.874429 4.505248 2.596166 5.991643 6.132072 43 H 7.368070 2.555185 4.509547 5.767774 5.454542 44 H 4.155993 2.315407 6.150327 3.361141 2.073026 45 H 3.492630 3.842523 6.773211 2.725880 2.042647 46 H 4.210567 4.652653 5.473497 2.625125 5.183273 47 H 3.465302 4.391190 6.574229 3.943024 5.961786 48 H 4.611164 3.470751 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180670 11.265994 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951084 0.000000 11 C 2.203915 1.321597 5.668707 11.343265 2.086470 12 C 2.432576 3.602784 3.376636 10.052639 3.471741 13 C 3.301279 4.418382 2.972954 10.017336 4.295527 14 C 4.609171 5.901769 2.478350 10.053094 5.730164 15 C 5.742094 6.940692 3.172765 10.364948 6.788751 16 C 4.705872 6.430174 1.304637 8.894602 5.979296 17 C 6.019019 8.034524 2.306626 7.760896 7.335306 18 C 5.233570 7.363961 1.378587 6.863107 6.539276 19 C 8.245614 10.389552 6.487468 1.163013 9.101141 20 C 5.623009 7.863527 2.462835 5.393643 6.844609 21 C 6.532191 8.787273 3.732539 4.832382 7.708872 22 C 7.258695 9.510344 4.877773 3.510083 8.326677 23 C 7.189257 9.399145 5.090238 2.592327 8.164222 24 C 6.370152 8.537799 4.251958 3.511639 7.347930 25 C 5.535997 7.732275 2.870936 4.834363 6.648135 26 C 4.037248 4.386128 4.430074 11.353615 4.670795 27 C 4.414879 4.498181 5.186818 11.521172 4.799495 28 C 5.503850 5.081552 6.536377 12.835302 5.652954 29 C 6.196275 5.542015 7.211426 13.926228 6.328008 30 C 5.934066 5.447001 6.692510 13.798055 6.230412 31 C 4.923365 4.889157 5.367316 12.578111 5.451621 32 H 2.100731 2.150797 6.350325 9.650665 1.081825 33 H 3.232730 2.148603 6.165631 12.289082 3.146427 34 H 3.241762 5.025678 1.920199 8.168916 4.381444 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887767 8.923062 3.350449 7.716746 8.187729 37 H 6.896490 9.106738 4.073181 5.635865 8.097501 38 H 8.087411 10.319552 5.836201 3.491699 9.123158 39 H 6.634081 8.687553 4.891992 3.494972 7.491764 40 H 5.129350 7.219064 2.524410 5.648661 6.218956 41 H 4.202757 4.560323 4.929563 10.713062 4.599591 42 H 7.145094 6.270090 8.284602 14.927877 7.155426 43 H 6.730294 6.118310 7.453595 14.711008 6.999410 44 H 3.259957 3.959146 4.090241 10.984712 4.117630 45 H 2.517238 4.185974 2.765741 9.229120 3.746817 46 H 5.642991 6.971456 2.991179 9.638878 6.673581 47 H 6.639225 7.929340 3.469879 10.543127 7.748051 48 H 6.090165 6.953726 4.180075 11.327879 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212313 4.789186 4.818858 3.915598 4.673361 18 C 6.673988 4.387658 4.272269 3.671221 4.347381 19 C 10.380637 8.974883 8.933161 8.921608 9.263526 20 C 7.389525 5.369205 5.285661 4.934194 5.478731 21 C 8.377040 6.411815 6.530864 6.146939 6.769666 22 C 9.257469 7.492599 7.598031 7.345313 7.885375 23 C 9.261807 7.685186 7.633257 7.544548 7.934302 24 C 8.377601 6.841140 6.601963 6.599744 6.872365 25 C 7.400259 5.641995 5.346221 5.237602 5.562126 26 C 3.316564 2.517996 1.524988 2.537873 2.998596 27 C 3.738422 3.586335 2.534189 3.623003 3.665289 28 C 4.405988 4.728159 3.809514 4.770663 4.657432 29 C 4.714831 5.088308 4.354032 5.125969 5.096026 30 C 4.381420 4.399277 3.851600 4.424445 4.636972 31 C 3.686108 3.113827 2.564739 3.127635 3.616818 32 H 3.131193 4.458311 5.221128 6.633466 7.639455 33 H 1.081077 2.860789 3.591897 4.875290 5.920101 34 H 4.387219 2.659585 1.923776 2.478442 3.075065 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130625 5.747296 5.878159 4.951789 5.672470 37 H 8.617693 6.563664 6.822161 6.313205 7.047744 38 H 10.093563 8.353486 8.559687 8.276410 8.864260 39 H 8.628647 7.298786 6.943579 7.075684 7.214180 40 H 6.852787 5.155106 4.629925 4.613451 4.790156 41 H 4.023692 3.825700 2.725091 3.862942 3.818323 42 H 5.547750 6.136480 5.437900 6.176760 6.059784 43 H 5.028735 5.080241 4.700942 5.099465 5.349545 44 H 2.723951 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730560 4.176701 46 H 6.078973 4.224998 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297913 6.766871 27 C 4.873189 7.238630 6.555016 10.530685 7.372202 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222254 7.968544 12.737737 9.099771 31 C 4.533179 6.860411 6.616168 11.497042 7.771500 32 H 6.762823 7.931675 7.047684 8.894234 7.142140 33 H 5.733411 7.629111 7.224373 11.296840 8.087423 34 H 2.433858 4.184540 3.169451 7.105947 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829291 2.742228 2.729808 4.583454 2.163039 38 H 6.867091 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782715 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520283 8.783566 8.671076 13.632538 9.877078 44 H 3.385060 5.144564 5.013265 9.890825 6.134795 45 H 2.553285 3.924049 3.538626 8.137529 4.485985 46 H 2.767200 4.798651 4.189575 8.574612 5.085545 47 H 2.690895 4.482727 4.394987 9.433033 5.580779 48 H 3.436289 5.707283 5.403942 10.242498 6.526976 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039564 9.081600 9.037359 7.929032 6.717917 27 C 8.704116 9.612668 9.368723 8.147019 7.061719 28 C 10.087425 10.996188 10.727833 9.484148 8.423176 29 C 10.850231 11.858675 11.716587 10.527366 9.385011 30 C 10.333486 11.441872 11.462631 10.367929 9.136647 31 C 8.979492 10.111666 10.193811 9.151509 7.888625 32 H 7.913724 8.364063 8.099002 7.338862 6.830115 33 H 9.102871 10.067575 10.128228 9.226188 8.169186 34 H 5.111071 6.005546 5.852683 4.735864 3.543500 35 H 6.804321 8.074474 8.403944 7.546632 6.171401 36 H 2.932412 4.252805 5.275471 5.287847 4.290947 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255296 9.049233 8.674142 7.400711 6.416705 42 H 11.927482 12.924908 12.753908 11.544064 10.423577 43 H 11.064545 12.225134 12.328825 11.279843 10.015877 44 H 7.099229 8.258179 8.572048 7.795121 6.558482 45 H 5.426098 6.528199 6.829007 6.110343 4.919267 46 H 6.442526 7.429539 7.308345 6.150662 4.920415 47 H 6.778747 7.934590 8.089225 7.123608 5.811801 48 H 7.832752 8.935566 8.935744 7.822569 6.540419 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641964 5.633946 6.461276 7.226127 7.233143 33 H 3.159578 3.675734 4.089458 4.089970 3.621209 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104751 36 H 7.302341 8.314802 9.602633 10.032606 9.217938 37 H 8.342182 9.147971 10.518387 11.167568 10.526386 38 H 10.059772 10.636404 12.022198 12.855332 12.392432 39 H 8.152409 8.185657 9.468490 10.604075 10.586467 40 H 5.899031 6.126373 7.465016 8.475709 8.319281 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740687 3.990158 4.929836 4.987094 4.052832 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324067 3.654134 4.734218 5.439199 5.222371 47 H 4.008189 4.727352 5.639128 5.959723 5.405591 48 H 2.666691 3.192150 3.927895 4.235059 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490852 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012590 4.964663 0.000000 35 H 2.833297 7.123864 4.786840 3.481434 0.000000 36 H 7.858161 8.734151 8.552668 5.226874 5.206686 37 H 9.148978 8.368015 9.279040 5.639157 6.817558 38 H 11.046149 9.117430 10.907633 7.028893 8.943162 39 H 9.447327 7.395242 9.501431 5.023907 8.084837 40 H 7.130739 6.469585 7.582240 2.759443 5.630026 41 H 3.369485 5.291251 4.230551 3.170953 4.522795 42 H 3.390732 8.010118 4.857154 6.933382 6.064862 43 H 2.136296 8.022621 4.128638 6.557717 4.576867 44 H 2.807663 5.154801 2.684979 3.642343 2.563056 45 H 4.106989 4.595870 3.790688 2.555954 3.020460 46 H 4.248093 7.417251 6.255344 2.653778 3.062839 47 H 4.428318 8.595656 6.840214 3.884644 2.513981 48 H 3.064999 7.890088 5.743617 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313138 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301827 4.959450 4.305411 0.000000 40 H 4.762710 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809944 10.094671 7.337679 5.436637 42 H 11.095403 12.250698 13.926896 11.579328 9.493997 43 H 9.730046 11.174309 13.144508 11.550554 9.240088 44 H 6.035823 7.110397 9.065757 8.310203 6.115972 45 H 4.829714 5.526728 7.346541 6.682395 4.607605 46 H 5.809676 6.878673 8.454967 6.376980 4.040936 47 H 5.372870 6.965424 8.864080 7.541873 5.154638 48 H 6.703384 8.112802 9.925003 8.087726 5.702612 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475166 5.987252 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494974 6.393852 6.057147 4.767436 4.407279 47 H 4.896813 6.873349 5.984933 4.911369 4.822663 48 H 3.556670 5.131636 4.543204 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499592796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000002 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3527 3449. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 0.000000084 -0.000000151 2 9 0.000000229 0.000000660 0.000000428 3 9 0.000000106 0.000000816 0.000000146 4 8 0.000000052 0.000000031 -0.000000057 5 7 0.000000227 0.000000037 0.000000457 6 7 0.000000311 -0.000000281 0.000000436 7 7 0.000000332 -0.000000024 0.000000749 8 7 -0.000000244 -0.000000004 -0.000000271 9 7 -0.000000517 -0.000001434 -0.000000823 10 6 0.000000252 -0.000000286 0.000000629 11 6 0.000000414 0.000000098 0.000000692 12 6 0.000000117 -0.000000012 0.000000388 13 6 0.000000089 0.000000381 0.000000117 14 6 0.000000015 0.000000311 -0.000000031 15 6 -0.000000088 0.000000469 -0.000000271 16 6 0.000000138 0.000000075 -0.000000100 17 6 -0.000000165 -0.000000200 -0.000000162 18 6 -0.000000169 -0.000000350 -0.000000324 19 6 -0.000000269 -0.000001318 -0.000000563 20 6 -0.000000195 -0.000000578 -0.000000310 21 6 -0.000000223 -0.000000765 -0.000000366 22 6 -0.000000237 -0.000001026 -0.000000529 23 6 -0.000000398 -0.000001004 -0.000000591 24 6 -0.000000352 -0.000000786 -0.000000568 25 6 -0.000000177 -0.000000621 -0.000000451 26 6 0.000000076 0.000000531 0.000000196 27 6 0.000000119 0.000000556 0.000000115 28 6 0.000000133 0.000000747 0.000000263 29 6 0.000000200 0.000000991 0.000000331 30 6 0.000000274 0.000000922 0.000000375 31 6 0.000000195 0.000000707 0.000000349 32 1 0.000000278 -0.000000418 0.000000619 33 1 0.000000379 0.000000303 0.000000697 34 1 -0.000000102 -0.000000002 0.000000008 35 1 0.000000020 0.000000490 0.000000033 36 1 -0.000000129 -0.000000382 -0.000000262 37 1 -0.000000199 -0.000000758 -0.000000319 38 1 -0.000000286 -0.000001194 -0.000000485 39 1 -0.000000334 -0.000000834 -0.000000613 40 1 -0.000000253 -0.000000407 -0.000000458 41 1 0.000000034 0.000000423 0.000000027 42 1 0.000000251 0.000001132 0.000000417 43 1 0.000000288 0.000001077 0.000000522 44 1 0.000000221 0.000000249 0.000000371 45 1 0.000000109 -0.000000085 0.000000295 46 1 -0.000000186 0.000000414 -0.000000377 47 1 -0.000000173 0.000000567 -0.000000369 48 1 -0.000000072 0.000000698 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000036 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 7.73D-12 DEPred=-9.43D-12 R=-8.20D-01 Trust test=-8.20D-01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.15821804D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 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A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 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0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 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-0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.600698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977469 6.695199 2 9 0 -2.003129 10.812768 2.790483 3 9 0 2.382338 9.359618 -0.049470 4 8 0 1.084528 8.430856 4.470819 5 7 0 1.112611 11.208238 5.094551 6 7 0 2.114120 10.936105 5.958484 7 7 0 2.699032 12.629226 4.575610 8 7 0 -0.487527 7.380561 6.491538 9 7 0 3.764020 4.202891 11.977352 10 6 0 3.038406 11.812937 5.606699 11 6 0 1.479355 12.215167 4.279701 12 6 0 -0.110890 10.438690 5.110345 13 6 0 -0.054231 9.196520 4.177880 14 6 0 -1.351266 8.341295 4.376553 15 6 0 -1.364427 7.115302 3.453924 16 6 0 -1.472842 7.893722 5.807507 17 6 0 -2.182966 7.278231 8.052159 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980634 4.685570 11.266067 20 6 0 0.124826 6.437176 8.682567 21 6 0 -0.109511 6.367905 10.064137 22 6 0 0.820635 5.792459 10.914128 23 6 0 2.016763 5.277905 10.392550 24 6 0 2.266455 5.349249 9.015128 25 6 0 1.326681 5.924074 8.173673 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183171 9.291831 1.968385 28 6 0 1.294978 9.718861 0.653793 29 6 0 0.327565 10.500704 0.041343 30 6 0 -0.791199 10.863457 0.784795 31 6 0 -0.900688 10.436254 2.098348 32 1 0 3.989770 11.868484 6.118721 33 1 0 0.834738 12.611519 3.507624 34 1 0 0.911038 7.992847 5.326941 35 1 0 -2.211545 8.973725 4.140461 36 1 0 -2.733151 7.070305 8.958605 37 1 0 -1.019379 6.782818 10.485360 38 1 0 0.631894 5.746177 11.981248 39 1 0 3.191841 4.951996 8.611898 40 1 0 1.515542 5.972952 7.107177 41 1 0 1.958838 8.682248 2.414587 42 1 0 0.449149 10.815765 -0.988880 43 1 0 -1.580379 11.473006 0.358542 44 1 0 -0.939876 11.090007 4.828553 45 1 0 -0.258185 10.114528 6.141988 46 1 0 -0.481608 6.497545 3.633677 47 1 0 -2.257020 6.511268 3.636148 48 1 0 -1.367280 7.422571 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642177 4.246252 4.793738 0.000000 5 N 5.442843 3.895249 5.611645 2.846696 0.000000 6 N 5.923754 5.196458 6.217135 3.090223 1.350354 7 N 7.629518 5.347570 5.672918 4.499324 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377571 9 N 9.350106 12.702324 13.158470 9.022384 10.172404 10 C 7.206464 5.860758 6.200117 4.067719 2.082461 11 C 6.598673 4.038835 5.264149 3.809649 1.346250 12 C 4.088239 3.016996 5.831319 2.422687 1.445479 13 C 4.036571 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879325 2.439262 3.847801 15 C 3.716197 3.810427 5.599016 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935199 4.263671 17 C 1.715054 6.341177 9.529458 4.983077 5.920577 18 C 2.543572 6.356375 8.781549 4.079587 5.339299 19 C 8.190032 11.585161 12.257490 7.987351 9.171822 20 C 3.983391 7.641377 9.480796 4.757584 6.050835 21 C 4.700281 8.732047 10.837192 6.080025 7.044089 22 C 6.074745 9.958451 11.634605 6.967568 7.955085 23 C 6.765588 10.226713 11.217389 6.773260 8.003444 24 C 6.297203 9.318025 9.912792 5.616404 7.143530 25 C 4.981808 7.997856 8.974267 4.478138 6.119575 26 C 5.266007 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033973 4.687413 29 C 7.840894 3.617635 2.352110 4.947476 5.162539 30 C 6.927191 2.343956 3.609552 4.798194 4.724126 31 C 5.606860 1.355061 4.068234 3.686641 3.691418 32 H 7.989819 6.935888 6.850170 4.793047 3.124562 33 H 6.787555 3.435591 5.061901 4.297450 2.136527 34 H 4.110212 4.783089 5.739215 0.977188 3.230073 35 H 2.843674 2.290841 6.229623 3.356775 4.117444 36 H 2.449403 7.251530 10.609176 6.046982 6.844216 37 H 4.424574 8.741818 11.366364 6.581577 7.293185 38 H 6.771749 10.820529 12.683028 7.988674 8.802942 39 H 7.122530 9.758342 9.752012 5.804462 7.472315 40 H 4.925498 7.378259 7.964825 3.630076 5.623276 41 H 6.562144 4.514155 2.590321 2.248489 3.778748 42 H 8.874428 4.505248 2.596165 5.991645 6.132075 43 H 7.368065 2.555185 4.509546 5.767775 5.454547 44 H 4.155988 2.315404 6.150322 3.361141 2.073026 45 H 3.492617 3.842519 6.773213 2.725882 2.042647 46 H 4.210572 4.652650 5.473502 2.625125 5.183273 47 H 3.465309 4.391186 6.574232 3.943024 5.961785 48 H 4.611168 3.470749 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432218 0.000000 9 N 9.180692 11.266016 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951107 0.000000 11 C 2.203915 1.321597 5.668709 11.343284 2.086470 12 C 2.432577 3.602784 3.376640 10.052656 3.471741 13 C 3.301280 4.418383 2.972956 10.017342 4.295528 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940694 3.172761 10.364938 6.788752 16 C 4.705867 6.430171 1.304637 8.894602 5.979292 17 C 6.019009 8.034516 2.306626 7.760896 7.335296 18 C 5.233567 7.363959 1.378587 6.863107 6.539272 19 C 8.245633 10.389571 6.487468 1.163013 9.101162 20 C 5.623013 7.863530 2.462835 5.393642 6.844612 21 C 6.532180 8.787263 3.732538 4.832382 7.708859 22 C 7.258691 9.510340 4.877772 3.510083 8.326672 23 C 7.189272 9.399160 5.090238 2.592328 8.164237 24 C 6.370183 8.537828 4.251959 3.511639 7.347963 25 C 5.536025 7.732300 2.870938 4.834363 6.648162 26 C 4.037251 4.386132 4.430075 11.353620 4.670800 27 C 4.414883 4.498184 5.186820 11.521177 4.799500 28 C 5.503855 5.081559 6.536378 12.835306 5.652962 29 C 6.196282 5.542024 7.211426 13.926233 6.328017 30 C 5.934072 5.447011 6.692510 13.798061 6.230421 31 C 4.923370 4.889165 5.367316 12.578117 5.451628 32 H 2.100731 2.150797 6.350325 9.650691 1.081825 33 H 3.232730 2.148603 6.165634 12.289101 3.146427 34 H 3.241762 5.025677 1.920199 8.168919 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887755 8.923052 3.350449 7.716744 8.187717 37 H 6.896464 9.106713 4.073178 5.635865 8.097472 38 H 8.087399 10.319539 5.836200 3.491699 9.123143 39 H 6.634128 8.687597 4.891994 3.494971 7.491814 40 H 5.129393 7.219104 2.524413 5.648661 6.219001 41 H 4.202760 4.560323 4.929565 10.713066 4.599594 42 H 7.145101 6.270100 8.284602 14.927881 7.155436 43 H 6.730300 6.118322 7.453594 14.711013 6.999420 44 H 3.259957 3.959144 4.090248 10.984732 4.117629 45 H 2.517239 4.185974 2.765747 9.229142 3.746817 46 H 5.642991 6.971458 2.991173 9.638864 6.673583 47 H 6.639224 7.929341 3.469874 10.543112 7.748052 48 H 6.090166 6.953729 4.180072 11.327868 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212307 4.789182 4.818857 3.915598 4.673362 18 C 6.673988 4.387660 4.272269 3.671221 4.347378 19 C 10.380654 8.974899 8.933167 8.921608 9.263516 20 C 7.389530 5.369212 5.285664 4.934194 5.478726 21 C 8.377033 6.411813 6.530861 6.146937 6.769663 22 C 9.257468 7.492603 7.598030 7.345312 7.885370 23 C 9.261821 7.685199 7.633261 7.544547 7.934293 24 C 8.377627 6.841162 6.601973 6.599744 6.872353 25 C 7.400282 5.642016 5.346231 5.237602 5.562115 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738422 3.586334 2.534190 3.623005 3.665292 28 C 4.405990 4.728158 3.809514 4.770664 4.657434 29 C 4.714836 5.088307 4.354032 5.125969 5.096027 30 C 4.381427 4.399276 3.851600 4.424443 4.636971 31 C 3.686114 3.113827 2.564738 3.127634 3.616817 32 H 3.131193 4.458312 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591897 4.875291 5.920102 34 H 4.387218 2.659586 1.923776 2.478441 3.075064 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130619 5.747293 5.878158 4.951790 5.672472 37 H 8.617673 6.563652 6.822153 6.313202 7.047744 38 H 10.093555 8.353484 8.559684 8.276409 8.864257 39 H 8.628685 7.298816 6.943593 7.075685 7.214165 40 H 6.852823 5.155136 4.629942 4.613452 4.790140 41 H 4.023689 3.825699 2.725092 3.862945 3.818328 42 H 5.547755 6.136479 5.437900 6.176760 6.059785 43 H 5.028743 5.080240 4.700942 5.099462 5.349543 44 H 2.723950 1.091256 2.189299 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078974 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297918 6.766873 27 C 4.873190 7.238631 6.555017 10.530689 7.372204 28 C 6.128029 8.531623 7.907974 11.865741 8.752138 29 C 6.579245 8.992233 8.555867 12.917003 9.551131 30 C 5.874658 8.222253 7.968543 12.737742 9.099772 31 C 4.533177 6.860409 6.616168 11.497047 7.771502 32 H 6.762819 7.931663 7.047679 8.894255 7.142142 33 H 5.733411 7.629108 7.224375 11.296856 8.087429 34 H 2.433856 4.184537 3.169449 7.105950 3.781331 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829290 2.742232 2.729808 4.583455 2.163039 38 H 6.867091 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034315 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765562 6.905904 42 H 7.643511 10.058954 9.632283 13.934541 10.621398 43 H 6.520281 8.783564 8.671074 13.632543 9.877079 44 H 3.385062 5.144565 5.013271 9.890844 6.134806 45 H 2.553282 3.924043 3.538629 8.137550 4.485995 46 H 2.767200 4.798653 4.189571 8.574599 5.085537 47 H 2.690895 4.482730 4.394984 9.433019 5.580772 48 H 3.436289 5.707284 5.403940 10.242488 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039561 9.081599 9.037363 7.929041 6.717925 27 C 8.704113 9.612667 9.368726 8.147027 7.061727 28 C 10.087422 10.996186 10.727835 9.484156 8.423183 29 C 10.850228 11.858673 11.716590 10.527373 9.385018 30 C 10.333483 11.441871 11.462634 10.367937 9.136653 31 C 8.979489 10.111665 10.193815 9.151517 7.888632 32 H 7.913709 8.364055 8.099018 7.338897 6.830145 33 H 9.102867 10.067575 10.128241 9.226211 8.169206 34 H 5.111065 6.005542 5.852686 4.735872 3.543510 35 H 6.804321 8.074474 8.403945 7.546634 6.171403 36 H 2.932414 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255293 9.049231 8.674145 7.400719 6.416714 42 H 11.927479 12.924906 12.753911 11.544071 10.423583 43 H 11.064542 12.225133 12.328828 11.279850 10.015883 44 H 7.099232 8.258186 8.572065 7.795144 6.558504 45 H 5.426098 6.528204 6.829025 6.110370 4.919293 46 H 6.442521 7.429532 7.308333 6.150646 4.920400 47 H 6.778746 7.934585 8.089213 7.123590 5.811785 48 H 7.832749 8.935561 8.935735 7.822558 6.540409 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641970 5.633953 6.461286 7.226139 7.233153 33 H 3.159579 3.675730 4.089455 4.089972 3.621214 34 H 3.196343 3.611276 4.996484 5.879399 5.636408 35 H 2.764714 4.042673 5.000778 5.057816 4.104748 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342174 9.147964 10.518380 11.167561 10.526378 38 H 10.059769 10.636399 12.022193 12.855328 12.392429 39 H 8.152421 8.185670 9.468502 10.604086 10.586478 40 H 5.899045 6.126387 7.465029 8.475720 8.319291 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654138 4.734221 5.439201 5.222371 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666692 3.192152 3.927897 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490860 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012591 4.964661 0.000000 35 H 2.833295 7.123864 4.786842 3.481434 0.000000 36 H 7.858159 8.734136 8.552665 5.226871 5.206688 37 H 9.148970 8.367981 9.279025 5.639146 6.817557 38 H 11.046146 9.117411 10.907628 7.028886 8.943162 39 H 9.447339 7.395298 9.501465 5.023921 8.084840 40 H 7.130750 6.469632 7.582271 2.759464 5.630028 41 H 3.369485 5.291256 4.230544 3.170956 4.522797 42 H 3.390732 8.010131 4.857155 6.933383 6.064861 43 H 2.136296 8.022632 4.128646 6.557717 4.576864 44 H 2.807659 5.154801 2.684978 3.642344 2.563056 45 H 4.106987 4.595870 3.790688 2.555956 3.020456 46 H 4.248093 7.417253 6.255344 2.653777 3.062839 47 H 4.428316 8.595657 6.840216 3.884643 2.513980 48 H 3.064998 7.890092 5.743619 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313146 0.000000 38 H 4.713090 2.457440 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809937 10.094666 7.337693 5.436653 42 H 11.095403 12.250690 13.926892 11.579339 9.494007 43 H 9.730043 11.174302 13.144505 11.550565 9.240097 44 H 6.035824 7.110391 9.065761 8.310233 6.116000 45 H 4.829708 5.526716 7.346542 6.682430 4.607640 46 H 5.809678 6.878672 8.454961 6.376961 4.040916 47 H 5.372873 6.965429 8.864078 7.541851 5.154615 48 H 6.703386 8.112801 9.924999 8.087712 5.702598 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987246 4.531879 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494980 6.393854 6.057146 4.767436 4.407279 47 H 4.896818 6.873350 5.984930 4.911369 4.822661 48 H 3.556674 5.131637 4.543202 4.416432 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2496010692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000002 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 0.000000072 -0.000000097 2 9 0.000000197 0.000000713 0.000000367 3 9 0.000000111 0.000000793 0.000000180 4 8 -0.000000032 0.000000149 0.000000015 5 7 0.000000332 -0.000000069 0.000000559 6 7 0.000000086 -0.000000176 0.000000339 7 7 0.000000467 -0.000000000 0.000000722 8 7 -0.000000071 -0.000000194 -0.000000134 9 7 -0.000000354 -0.000001496 -0.000000680 10 6 0.000000303 -0.000000329 0.000000670 11 6 0.000000180 0.000000042 0.000000683 12 6 0.000000234 0.000000217 0.000000332 13 6 0.000000036 0.000000222 0.000000124 14 6 -0.000000035 0.000000390 -0.000000076 15 6 -0.000000120 0.000000528 -0.000000251 16 6 -0.000000066 0.000000057 -0.000000100 17 6 -0.000000093 -0.000000287 -0.000000257 18 6 -0.000000112 -0.000000229 -0.000000357 19 6 -0.000000572 -0.000001177 -0.000000836 20 6 -0.000000231 -0.000000548 -0.000000379 21 6 -0.000000228 -0.000000792 -0.000000414 22 6 -0.000000254 -0.000001045 -0.000000476 23 6 -0.000000225 -0.000001073 -0.000000511 24 6 -0.000000281 -0.000000824 -0.000000476 25 6 -0.000000299 -0.000000542 -0.000000464 26 6 0.000000142 0.000000497 0.000000226 27 6 0.000000082 0.000000534 0.000000158 28 6 0.000000151 0.000000788 0.000000183 29 6 0.000000208 0.000000960 0.000000382 30 6 0.000000232 0.000000935 0.000000427 31 6 0.000000213 0.000000710 0.000000290 32 1 0.000000320 -0.000000447 0.000000620 33 1 0.000000373 0.000000319 0.000000729 34 1 0.000000005 -0.000000050 -0.000000167 35 1 0.000000057 0.000000440 0.000000080 36 1 -0.000000165 -0.000000329 -0.000000300 37 1 -0.000000182 -0.000000790 -0.000000325 38 1 -0.000000303 -0.000001187 -0.000000506 39 1 -0.000000351 -0.000000794 -0.000000620 40 1 -0.000000232 -0.000000384 -0.000000436 41 1 0.000000045 0.000000378 0.000000052 42 1 0.000000251 0.000001143 0.000000408 43 1 0.000000308 0.000001082 0.000000513 44 1 0.000000239 0.000000207 0.000000491 45 1 0.000000152 -0.000000052 0.000000257 46 1 -0.000000155 0.000000390 -0.000000359 47 1 -0.000000167 0.000000551 -0.000000379 48 1 -0.000000079 0.000000700 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000036 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -3.41D-11 DEPred=-4.60D-12 R= 7.41D+00 Trust test= 7.41D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.03304571D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00000 0.00000 -1.56632 D15 2.57044 0.00000 0.00000 0.00000 0.00000 2.57044 D16 0.53113 0.00000 0.00000 0.00000 0.00000 0.53113 D17 1.54006 0.00000 0.00000 -0.00000 -0.00000 1.54006 D18 -0.60637 -0.00000 0.00000 -0.00000 -0.00000 -0.60637 D19 -2.64567 -0.00000 0.00000 -0.00000 -0.00000 -2.64567 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 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0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.335516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964723 7.977457 6.695194 2 9 0 -2.003125 10.812778 2.790489 3 9 0 2.382332 9.359612 -0.049472 4 8 0 1.084524 8.430849 4.470815 5 7 0 1.112618 11.208230 5.094552 6 7 0 2.114129 10.936091 5.958480 7 7 0 2.699042 12.629213 4.575607 8 7 0 -0.487530 7.380560 6.491537 9 7 0 3.764029 4.202919 11.977358 10 6 0 3.038418 11.812920 5.606693 11 6 0 1.479362 12.215160 4.279703 12 6 0 -0.110885 10.438685 5.110349 13 6 0 -0.054233 9.196518 4.177880 14 6 0 -1.351270 8.341296 4.376552 15 6 0 -1.364437 7.115306 3.453920 16 6 0 -1.472846 7.893719 5.807506 17 6 0 -2.182971 7.278218 8.052154 18 6 0 -0.862871 7.032147 7.771470 19 6 0 2.980640 4.685591 11.266071 20 6 0 0.124824 6.437177 8.682566 21 6 0 -0.109522 6.367889 10.064134 22 6 0 0.820627 5.792449 10.914126 23 6 0 2.016766 5.277919 10.392553 24 6 0 2.266466 5.349278 9.015133 25 6 0 1.326690 5.924096 8.173677 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183167 9.291827 1.968384 28 6 0 1.294974 9.718859 0.653793 29 6 0 0.327564 10.500708 0.041346 30 6 0 -0.791196 10.863465 0.784800 31 6 0 -0.900686 10.436260 2.098351 32 1 0 3.989784 11.868461 6.118710 33 1 0 0.834743 12.611516 3.507631 34 1 0 0.911035 7.992839 5.326937 35 1 0 -2.211547 8.973730 4.140464 36 1 0 -2.733158 7.070290 8.958599 37 1 0 -1.019400 6.782784 10.485354 38 1 0 0.631879 5.746156 11.981244 39 1 0 3.191862 4.952043 8.611907 40 1 0 1.515558 5.972986 7.107183 41 1 0 1.958830 8.682238 2.414584 42 1 0 0.449149 10.815771 -0.988877 43 1 0 -1.580373 11.473019 0.358549 44 1 0 -0.939871 11.090005 4.828562 45 1 0 -0.258177 10.114520 6.141991 46 1 0 -0.481619 6.497545 3.633670 47 1 0 -2.257032 6.511274 3.636144 48 1 0 -1.367291 7.422578 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920411 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246253 4.793736 0.000000 5 N 5.442854 3.895246 5.611645 2.846696 0.000000 6 N 5.923766 5.196456 6.217130 3.090222 1.350354 7 N 7.629529 5.347565 5.672914 4.499323 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377567 9 N 9.350106 12.702318 13.158466 9.022379 10.172383 10 C 7.206477 5.860754 6.200111 4.067717 2.082461 11 C 6.598683 4.038830 5.264149 3.809649 1.346250 12 C 4.088248 3.016997 5.831319 2.422687 1.445478 13 C 4.036574 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008112 5.879324 2.439262 3.847802 15 C 3.716192 3.810429 5.599013 2.960091 5.057618 16 C 1.738016 4.231371 7.163480 2.935200 4.263674 17 C 1.715054 6.341181 9.529457 4.983079 5.920583 18 C 2.543572 6.356376 8.781547 4.079588 5.339298 19 C 8.190032 11.585156 12.257486 7.987348 9.171803 20 C 3.983391 7.641376 9.480794 4.757583 6.050828 21 C 4.700280 8.732050 10.837194 6.080030 7.044094 22 C 6.074744 9.958452 11.634606 6.967572 7.955085 23 C 6.765589 10.226709 11.217386 6.773258 8.003429 24 C 6.297204 9.318017 9.912784 5.616395 7.143503 25 C 4.981809 7.997849 8.974259 4.478129 6.119551 26 C 5.266010 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927195 2.343956 3.609552 4.798193 4.724123 31 C 5.606864 1.355061 4.068234 3.686640 3.691416 32 H 7.989832 6.935884 6.850161 4.793044 3.124563 33 H 6.787563 3.435585 5.061907 4.297452 2.136527 34 H 4.110215 4.783091 5.739212 0.977188 3.230074 35 H 2.843674 2.290845 6.229623 3.356775 4.117444 36 H 2.449403 7.251534 10.609174 6.046984 6.844223 37 H 4.424572 8.741826 11.366371 6.581588 7.293203 38 H 6.771748 10.820531 12.683032 7.988680 8.802948 39 H 7.122531 9.758331 9.751999 5.804447 7.472276 40 H 4.925500 7.378249 7.964812 3.630057 5.623239 41 H 6.562143 4.514155 2.590321 2.248487 3.778748 42 H 8.874430 4.505248 2.596166 5.991643 6.132073 43 H 7.368070 2.555185 4.509546 5.767774 5.454544 44 H 4.155995 2.315406 6.150326 3.361141 2.073026 45 H 3.492630 3.842522 6.773212 2.725881 2.042647 46 H 4.210567 4.652652 5.473498 2.625125 5.183273 47 H 3.465301 4.391189 6.574229 3.943024 5.961786 48 H 4.611163 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432214 0.000000 9 N 9.180668 11.265991 7.633308 0.000000 10 C 1.321701 1.358179 5.732458 9.951081 0.000000 11 C 2.203915 1.321597 5.668706 11.343263 2.086470 12 C 2.432576 3.602784 3.376636 10.052639 3.471741 13 C 3.301279 4.418382 2.972954 10.017335 4.295527 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742094 6.940692 3.172765 10.364948 6.788751 16 C 4.705870 6.430174 1.304637 8.894602 5.979295 17 C 6.019018 8.034524 2.306626 7.760896 7.335305 18 C 5.233568 7.363960 1.378587 6.863107 6.539274 19 C 8.245612 10.389550 6.487468 1.163013 9.101138 20 C 5.623007 7.863525 2.462835 5.393642 6.844607 21 C 6.532189 8.787271 3.732539 4.832382 7.708869 22 C 7.258693 9.510342 4.877773 3.510083 8.326675 23 C 7.189255 9.399143 5.090238 2.592327 8.164219 24 C 6.370150 8.537797 4.251958 3.511639 7.347928 25 C 5.535995 7.732273 2.870936 4.834363 6.648132 26 C 4.037248 4.386129 4.430074 11.353614 4.670796 27 C 4.414880 4.498181 5.186818 11.521172 4.799496 28 C 5.503851 5.081554 6.536377 12.835302 5.652956 29 C 6.196277 5.542017 7.211426 13.926228 6.328010 30 C 5.934068 5.447003 6.692510 13.798055 6.230414 31 C 4.923366 4.889159 5.367316 12.578111 5.451623 32 H 2.100731 2.150797 6.350323 9.650661 1.081825 33 H 3.232730 2.148603 6.165631 12.289081 3.146427 34 H 3.241761 5.025677 1.920199 8.168915 4.381442 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887766 8.923062 3.350449 7.716745 8.187728 37 H 6.896488 9.106736 4.073181 5.635864 8.097498 38 H 8.087409 10.319549 5.836201 3.491699 9.123155 39 H 6.634079 8.687550 4.891992 3.494971 7.491761 40 H 5.129348 7.219062 2.524410 5.648661 6.218954 41 H 4.202757 4.560323 4.929563 10.713062 4.599591 42 H 7.145096 6.270093 8.284602 14.927876 7.155428 43 H 6.730295 6.118313 7.453595 14.711007 6.999413 44 H 3.259957 3.959145 4.090242 10.984713 4.117629 45 H 2.517239 4.185974 2.765741 9.229121 3.746817 46 H 5.642990 6.971456 2.991179 9.638878 6.673581 47 H 6.639224 7.929340 3.469879 10.543127 7.748051 48 H 6.090164 6.953726 4.180075 11.327879 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969482 2.522981 1.504239 2.481340 17 C 7.212313 4.789187 4.818859 3.915598 4.673360 18 C 6.673987 4.387658 4.272269 3.671221 4.347381 19 C 10.380635 8.974883 8.933161 8.921608 9.263526 20 C 7.389524 5.369205 5.285661 4.934194 5.478731 21 C 8.377038 6.411815 6.530864 6.146939 6.769666 22 C 9.257468 7.492600 7.598031 7.345313 7.885375 23 C 9.261806 7.685186 7.633257 7.544548 7.934302 24 C 8.377599 6.841141 6.601963 6.599744 6.872366 25 C 7.400258 5.641995 5.346221 5.237602 5.562126 26 C 3.316565 2.517996 1.524988 2.537873 2.998596 27 C 3.738422 3.586335 2.534189 3.623004 3.665289 28 C 4.405989 4.728159 3.809514 4.770664 4.657432 29 C 4.714833 5.088308 4.354032 5.125969 5.096026 30 C 4.381422 4.399277 3.851600 4.424445 4.636972 31 C 3.686110 3.113827 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639455 33 H 1.081077 2.860789 3.591897 4.875291 5.920102 34 H 4.387218 2.659585 1.923776 2.478442 3.075066 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130625 5.747297 5.878159 4.951789 5.672470 37 H 8.617692 6.563664 6.822161 6.313205 7.047744 38 H 10.093561 8.353486 8.559687 8.276410 8.864260 39 H 8.628645 7.298787 6.943579 7.075684 7.214180 40 H 6.852786 5.155107 4.629925 4.613451 4.790156 41 H 4.023692 3.825699 2.725091 3.862943 3.818324 42 H 5.547752 6.136480 5.437900 6.176760 6.059784 43 H 5.028738 5.080241 4.700942 5.099464 5.349544 44 H 2.723950 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029184 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944253 3.764506 2.453007 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297913 6.766871 27 C 4.873189 7.238630 6.555016 10.530684 7.372202 28 C 6.128028 8.531623 7.907973 11.865737 8.752136 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222255 7.968544 12.737737 9.099771 31 C 4.533179 6.860412 6.616168 11.497042 7.771500 32 H 6.762822 7.931674 7.047681 8.894230 7.142137 33 H 5.733411 7.629112 7.224373 11.296839 8.087423 34 H 2.433858 4.184539 3.169450 7.105946 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829291 2.742229 2.729808 4.583454 2.163039 38 H 6.867091 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675855 3.408422 40 H 3.782715 4.034318 2.687011 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765557 6.905902 42 H 7.643512 10.058955 9.632283 13.934536 10.621397 43 H 6.520283 8.783567 8.671076 13.632538 9.877078 44 H 3.385061 5.144566 5.013267 9.890826 6.134797 45 H 2.553285 3.924050 3.538627 8.137530 4.485985 46 H 2.767200 4.798651 4.189575 8.574612 5.085545 47 H 2.690894 4.482726 4.394987 9.433033 5.580779 48 H 3.436289 5.707282 5.403942 10.242498 6.526976 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039564 9.081600 9.037359 7.929032 6.717917 27 C 8.704116 9.612668 9.368723 8.147019 7.061718 28 C 10.087425 10.996188 10.727832 9.484148 8.423176 29 C 10.850231 11.858675 11.716587 10.527366 9.385011 30 C 10.333486 11.441872 11.462631 10.367929 9.136647 31 C 8.979492 10.111666 10.193811 9.151509 7.888625 32 H 7.913721 8.364060 8.098999 7.338858 6.830112 33 H 9.102871 10.067574 10.128227 9.226187 8.169185 34 H 5.111070 6.005546 5.852683 4.735864 3.543500 35 H 6.804321 8.074474 8.403943 7.546632 6.171401 36 H 2.932412 4.252805 5.275471 5.287846 4.290947 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255296 9.049232 8.674141 7.400710 6.416704 42 H 11.927482 12.924908 12.753908 11.544064 10.423576 43 H 11.064545 12.225134 12.328825 11.279843 10.015877 44 H 7.099230 8.258180 8.572050 7.795122 6.558483 45 H 5.426099 6.528199 6.829008 6.110344 4.919268 46 H 6.442526 7.429539 7.308346 6.150662 4.920415 47 H 6.778747 7.934590 8.089226 7.123608 5.811802 48 H 7.832752 8.935566 8.935744 7.822569 6.540419 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633947 6.461278 7.226130 7.233145 33 H 3.159579 3.675734 4.089458 4.089972 3.621211 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000779 5.057817 4.104751 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342182 9.147971 10.518387 11.167568 10.526386 38 H 10.059772 10.636404 12.022197 12.855331 12.392432 39 H 8.152408 8.185657 9.468490 10.604075 10.586467 40 H 5.899031 6.126372 7.465016 8.475709 8.319280 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987093 4.052831 45 H 3.462660 4.491469 5.717443 6.140855 5.435488 46 H 3.324067 3.654134 4.734217 5.439198 5.222371 47 H 4.008189 4.727353 5.639128 5.959723 5.405590 48 H 2.666691 3.192150 3.927895 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490854 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012589 4.964662 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858161 8.734149 8.552669 5.226874 5.206687 37 H 9.148978 8.368011 9.279040 5.639156 6.817558 38 H 11.046149 9.117426 10.907633 7.028892 8.943162 39 H 9.447327 7.395239 9.501430 5.023907 8.084837 40 H 7.130739 6.469582 7.582240 2.759443 5.630026 41 H 3.369485 5.291251 4.230550 3.170953 4.522795 42 H 3.390732 8.010121 4.857155 6.933382 6.064862 43 H 2.136296 8.022624 4.128641 6.557717 4.576867 44 H 2.807662 5.154801 2.684978 3.642343 2.563057 45 H 4.106989 4.595870 3.790688 2.555954 3.020459 46 H 4.248093 7.417251 6.255344 2.653779 3.062839 47 H 4.428317 8.595656 6.840215 3.884644 2.513980 48 H 3.064999 7.890089 5.743618 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313138 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301827 4.959450 4.305411 0.000000 40 H 4.762710 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809944 10.094670 7.337679 5.436636 42 H 11.095403 12.250698 13.926896 11.579327 9.493996 43 H 9.730046 11.174309 13.144508 11.550554 9.240087 44 H 6.035825 7.110399 9.065759 8.310204 6.115972 45 H 4.829715 5.526728 7.346542 6.682396 4.607606 46 H 5.809676 6.878673 8.454967 6.376981 4.040937 47 H 5.372869 6.965424 8.864080 7.541873 5.154638 48 H 6.703384 8.112802 9.925003 8.087726 5.702612 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987251 4.531883 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494974 6.393852 6.057146 4.767436 4.407279 47 H 4.896814 6.873349 5.984932 4.911370 4.822663 48 H 3.556671 5.131636 4.543203 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499554087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000002 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2849 2420. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 0.000000077 -0.000000158 2 9 0.000000248 0.000000654 0.000000416 3 9 0.000000121 0.000000809 0.000000140 4 8 0.000000026 0.000000057 -0.000000030 5 7 0.000000184 0.000000045 0.000000411 6 7 0.000000336 -0.000000307 0.000000525 7 7 0.000000279 -0.000000095 0.000000771 8 7 -0.000000199 -0.000000006 -0.000000309 9 7 -0.000000502 -0.000001441 -0.000000808 10 6 0.000000278 -0.000000220 0.000000568 11 6 0.000000469 0.000000178 0.000000661 12 6 0.000000094 -0.000000019 0.000000364 13 6 0.000000085 0.000000317 0.000000093 14 6 0.000000014 0.000000320 -0.000000006 15 6 -0.000000098 0.000000484 -0.000000275 16 6 0.000000026 0.000000121 -0.000000153 17 6 -0.000000192 -0.000000193 -0.000000199 18 6 -0.000000168 -0.000000375 -0.000000225 19 6 -0.000000241 -0.000001338 -0.000000538 20 6 -0.000000188 -0.000000573 -0.000000343 21 6 -0.000000226 -0.000000772 -0.000000337 22 6 -0.000000275 -0.000001009 -0.000000508 23 6 -0.000000399 -0.000001001 -0.000000599 24 6 -0.000000340 -0.000000785 -0.000000598 25 6 -0.000000171 -0.000000620 -0.000000460 26 6 0.000000106 0.000000531 0.000000171 27 6 0.000000090 0.000000566 0.000000137 28 6 0.000000140 0.000000740 0.000000287 29 6 0.000000220 0.000000986 0.000000307 30 6 0.000000244 0.000000939 0.000000388 31 6 0.000000190 0.000000692 0.000000402 32 1 0.000000264 -0.000000434 0.000000619 33 1 0.000000388 0.000000285 0.000000729 34 1 -0.000000084 -0.000000003 -0.000000024 35 1 0.000000039 0.000000477 0.000000044 36 1 -0.000000138 -0.000000379 -0.000000253 37 1 -0.000000206 -0.000000758 -0.000000318 38 1 -0.000000290 -0.000001191 -0.000000488 39 1 -0.000000336 -0.000000834 -0.000000618 40 1 -0.000000251 -0.000000406 -0.000000465 41 1 0.000000025 0.000000425 0.000000021 42 1 0.000000250 0.000001137 0.000000405 43 1 0.000000283 0.000001082 0.000000513 44 1 0.000000224 0.000000246 0.000000395 45 1 0.000000120 -0.000000076 0.000000303 46 1 -0.000000182 0.000000408 -0.000000377 47 1 -0.000000165 0.000000564 -0.000000374 48 1 -0.000000072 0.000000692 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000036 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 5.91D-11 DEPred=-4.34D-12 R=-1.36D+01 Trust test=-1.36D+01 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.87996140D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 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0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.789345D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977468 6.695199 2 9 0 -2.003129 10.812768 2.790484 3 9 0 2.382338 9.359617 -0.049471 4 8 0 1.084528 8.430856 4.470819 5 7 0 1.112612 11.208238 5.094551 6 7 0 2.114121 10.936105 5.958483 7 7 0 2.699032 12.629226 4.575609 8 7 0 -0.487527 7.380561 6.491538 9 7 0 3.764020 4.202891 11.977352 10 6 0 3.038407 11.812937 5.606698 11 6 0 1.479355 12.215167 4.279700 12 6 0 -0.110889 10.438690 5.110345 13 6 0 -0.054231 9.196520 4.177880 14 6 0 -1.351266 8.341295 4.376553 15 6 0 -1.364428 7.115302 3.453924 16 6 0 -1.472842 7.893722 5.807508 17 6 0 -2.182966 7.278230 8.052159 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980634 4.685570 11.266067 20 6 0 0.124826 6.437176 8.682567 21 6 0 -0.109512 6.367903 10.064137 22 6 0 0.820634 5.792457 10.914128 23 6 0 2.016763 5.277906 10.392550 24 6 0 2.266456 5.349251 9.015129 25 6 0 1.326682 5.924076 8.173674 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183171 9.291831 1.968385 28 6 0 1.294978 9.718861 0.653793 29 6 0 0.327564 10.500704 0.041344 30 6 0 -0.791199 10.863457 0.784795 31 6 0 -0.900688 10.436254 2.098348 32 1 0 3.989771 11.868483 6.118720 33 1 0 0.834739 12.611518 3.507624 34 1 0 0.911038 7.992847 5.326941 35 1 0 -2.211545 8.973726 4.140461 36 1 0 -2.733151 7.070304 8.958605 37 1 0 -1.019381 6.782814 10.485360 38 1 0 0.631893 5.746174 11.981247 39 1 0 3.191843 4.952000 8.611899 40 1 0 1.515543 5.972956 7.107178 41 1 0 1.958838 8.682247 2.414587 42 1 0 0.449149 10.815765 -0.988880 43 1 0 -1.580379 11.473006 0.358542 44 1 0 -0.939875 11.090007 4.828553 45 1 0 -0.258184 10.114528 6.141988 46 1 0 -0.481609 6.497545 3.633677 47 1 0 -2.257021 6.511268 3.636148 48 1 0 -1.367281 7.422572 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642177 4.246252 4.793738 0.000000 5 N 5.442844 3.895248 5.611645 2.846696 0.000000 6 N 5.923755 5.196458 6.217135 3.090223 1.350354 7 N 7.629519 5.347570 5.672918 4.499324 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377570 9 N 9.350106 12.702324 13.158470 9.022383 10.172404 10 C 7.206466 5.860758 6.200117 4.067719 2.082461 11 C 6.598674 4.038834 5.264149 3.809649 1.346250 12 C 4.088240 3.016996 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879325 2.439262 3.847801 15 C 3.716197 3.810426 5.599016 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935199 4.263671 17 C 1.715054 6.341177 9.529458 4.983077 5.920578 18 C 2.543572 6.356375 8.781549 4.079587 5.339299 19 C 8.190032 11.585161 12.257490 7.987351 9.171821 20 C 3.983391 7.641377 9.480796 4.757584 6.050835 21 C 4.700281 8.732047 10.837192 6.080026 7.044091 22 C 6.074745 9.958452 11.634605 6.967569 7.955087 23 C 6.765589 10.226712 11.217389 6.773261 8.003444 24 C 6.297203 9.318024 9.912791 5.616404 7.143529 25 C 4.981808 7.997855 8.974266 4.478138 6.119574 26 C 5.266008 2.375623 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033973 4.687412 29 C 7.840894 3.617635 2.352110 4.947476 5.162539 30 C 6.927191 2.343956 3.609552 4.798194 4.724126 31 C 5.606860 1.355061 4.068234 3.686641 3.691418 32 H 7.989820 6.935887 6.850169 4.793047 3.124562 33 H 6.787556 3.435590 5.061901 4.297450 2.136527 34 H 4.110212 4.783089 5.739215 0.977188 3.230073 35 H 2.843674 2.290841 6.229623 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046983 6.844217 37 H 4.424574 8.741819 11.366365 6.581579 7.293187 38 H 6.771749 10.820529 12.683028 7.988675 8.802944 39 H 7.122530 9.758341 9.752011 5.804460 7.472312 40 H 4.925498 7.378258 7.964824 3.630074 5.623273 41 H 6.562144 4.514155 2.590321 2.248489 3.778748 42 H 8.874428 4.505248 2.596165 5.991645 6.132075 43 H 7.368065 2.555185 4.509546 5.767775 5.454547 44 H 4.155989 2.315404 6.150322 3.361141 2.073026 45 H 3.492619 3.842519 6.773213 2.725882 2.042647 46 H 4.210572 4.652650 5.473502 2.625125 5.183273 47 H 3.465309 4.391186 6.574232 3.943024 5.961785 48 H 4.611168 3.470749 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437861 6.432218 0.000000 9 N 9.180692 11.266016 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951107 0.000000 11 C 2.203915 1.321597 5.668709 11.343284 2.086470 12 C 2.432577 3.602784 3.376640 10.052656 3.471741 13 C 3.301280 4.418383 2.972956 10.017342 4.295528 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940694 3.172761 10.364938 6.788752 16 C 4.705868 6.430172 1.304637 8.894602 5.979292 17 C 6.019010 8.034517 2.306626 7.760896 7.335297 18 C 5.233568 7.363960 1.378587 6.863107 6.539273 19 C 8.245633 10.389571 6.487468 1.163013 9.101162 20 C 5.623013 7.863531 2.462836 5.393642 6.844613 21 C 6.532182 8.787265 3.732538 4.832382 7.708862 22 C 7.258693 9.510342 4.877772 3.510083 8.326674 23 C 7.189273 9.399160 5.090238 2.592327 8.164237 24 C 6.370182 8.537827 4.251958 3.511639 7.347961 25 C 5.536024 7.732299 2.870938 4.834363 6.648161 26 C 4.037251 4.386132 4.430075 11.353620 4.670800 27 C 4.414883 4.498184 5.186820 11.521177 4.799500 28 C 5.503855 5.081558 6.536378 12.835306 5.652961 29 C 6.196281 5.542024 7.211426 13.926233 6.328017 30 C 5.934072 5.447010 6.692510 13.798061 6.230421 31 C 4.923369 4.889165 5.367316 12.578117 5.451628 32 H 2.100731 2.150797 6.350326 9.650691 1.081825 33 H 3.232730 2.148603 6.165634 12.289101 3.146427 34 H 3.241762 5.025677 1.920199 8.168919 4.381444 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887757 8.923054 3.350449 7.716744 8.187718 37 H 6.896467 9.106716 4.073178 5.635865 8.097476 38 H 8.087402 10.319542 5.836200 3.491699 9.123146 39 H 6.634125 8.687595 4.891994 3.494971 7.491811 40 H 5.129390 7.219101 2.524412 5.648661 6.218997 41 H 4.202760 4.560323 4.929565 10.713066 4.599594 42 H 7.145101 6.270100 8.284602 14.927881 7.155436 43 H 6.730299 6.118321 7.453594 14.711013 6.999420 44 H 3.259957 3.959144 4.090247 10.984731 4.117629 45 H 2.517239 4.185974 2.765747 9.229141 3.746817 46 H 5.642991 6.971458 2.991174 9.638864 6.673583 47 H 6.639224 7.929341 3.469874 10.543113 7.748052 48 H 6.090166 6.953729 4.180072 11.327868 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212308 4.789183 4.818858 3.915598 4.673362 18 C 6.673988 4.387661 4.272270 3.671221 4.347378 19 C 10.380654 8.974899 8.933167 8.921608 9.263516 20 C 7.389530 5.369212 5.285664 4.934194 5.478726 21 C 8.377034 6.411814 6.530862 6.146938 6.769663 22 C 9.257470 7.492603 7.598031 7.345312 7.885370 23 C 9.261821 7.685199 7.633261 7.544547 7.934293 24 C 8.377625 6.841161 6.601972 6.599744 6.872354 25 C 7.400281 5.642014 5.346230 5.237602 5.562115 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738422 3.586334 2.534190 3.623005 3.665292 28 C 4.405990 4.728158 3.809514 4.770664 4.657434 29 C 4.714836 5.088307 4.354032 5.125969 5.096026 30 C 4.381426 4.399276 3.851600 4.424443 4.636971 31 C 3.686114 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591897 4.875291 5.920102 34 H 4.387218 2.659586 1.923776 2.478442 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130620 5.747294 5.878158 4.951790 5.672472 37 H 8.617676 6.563655 6.822154 6.313203 7.047744 38 H 10.093557 8.353486 8.559684 8.276409 8.864257 39 H 8.628682 7.298814 6.943592 7.075685 7.214165 40 H 6.852820 5.155134 4.629940 4.613452 4.790141 41 H 4.023689 3.825699 2.725092 3.862945 3.818328 42 H 5.547755 6.136479 5.437900 6.176760 6.059785 43 H 5.028743 5.080240 4.700942 5.099462 5.349543 44 H 2.723949 1.091256 2.189299 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880956 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029186 2.503015 3.718048 1.403014 22 C 5.979375 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161200 3.763792 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297917 6.766873 27 C 4.873190 7.238631 6.555017 10.530689 7.372204 28 C 6.128029 8.531623 7.907974 11.865741 8.752138 29 C 6.579245 8.992233 8.555867 12.917003 9.551131 30 C 5.874658 8.222253 7.968543 12.737742 9.099772 31 C 4.533177 6.860409 6.616168 11.497047 7.771502 32 H 6.762819 7.931664 7.047680 8.894256 7.142143 33 H 5.733411 7.629109 7.224375 11.296856 8.087429 34 H 2.433856 4.184537 3.169449 7.105950 3.781331 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829290 2.742232 2.729808 4.583455 2.163039 38 H 6.867091 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034316 2.687010 4.593497 2.152080 41 H 4.889796 7.134985 6.275432 9.765562 6.905904 42 H 7.643511 10.058954 9.632283 13.934541 10.621398 43 H 6.520281 8.783564 8.671075 13.632543 9.877079 44 H 3.385062 5.144565 5.013271 9.890844 6.134806 45 H 2.553282 3.924044 3.538630 8.137549 4.485995 46 H 2.767200 4.798652 4.189571 8.574599 5.085538 47 H 2.690895 4.482729 4.394984 9.433020 5.580773 48 H 3.436289 5.707284 5.403940 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081599 9.037363 7.929040 6.717924 27 C 8.704114 9.612667 9.368726 8.147026 7.061726 28 C 10.087423 10.996187 10.727835 9.484155 8.423183 29 C 10.850229 11.858674 11.716590 10.527373 9.385017 30 C 10.333484 11.441872 11.462634 10.367936 9.136653 31 C 8.979490 10.111665 10.193815 9.151516 7.888631 32 H 7.913711 8.364058 8.099019 7.338896 6.830143 33 H 9.102868 10.067577 10.128241 9.226210 8.169205 34 H 5.111066 6.005543 5.852686 4.735872 3.543509 35 H 6.804321 8.074475 8.403945 7.546634 6.171403 36 H 2.932414 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255294 9.049231 8.674145 7.400719 6.416713 42 H 11.927479 12.924907 12.753911 11.544070 10.423582 43 H 11.064542 12.225133 12.328828 11.279849 10.015882 44 H 7.099233 8.258187 8.572065 7.795143 6.558502 45 H 5.426099 6.528205 6.829025 6.110369 4.919292 46 H 6.442521 7.429532 7.308334 6.150647 4.920401 47 H 6.778745 7.934585 8.089214 7.123591 5.811786 48 H 7.832749 8.935561 8.935735 7.822558 6.540409 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641970 5.633953 6.461286 7.226139 7.233153 33 H 3.159578 3.675730 4.089455 4.089971 3.621214 34 H 3.196343 3.611276 4.996484 5.879399 5.636408 35 H 2.764714 4.042673 5.000778 5.057816 4.104748 36 H 7.302340 8.314803 9.602634 10.032605 9.217936 37 H 8.342175 9.147965 10.518381 11.167562 10.526379 38 H 10.059770 10.636400 12.022194 12.855329 12.392430 39 H 8.152420 8.185669 9.468501 10.604085 10.586477 40 H 5.899044 6.126385 7.465027 8.475719 8.319290 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929831 4.987089 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654138 4.734221 5.439201 5.222371 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666692 3.192152 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490859 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012591 4.964661 0.000000 35 H 2.833295 7.123864 4.786842 3.481434 0.000000 36 H 7.858159 8.734138 8.552666 5.226871 5.206688 37 H 9.148971 8.367985 9.279027 5.639147 6.817557 38 H 11.046147 9.117415 10.907630 7.028887 8.943162 39 H 9.447338 7.395294 9.501463 5.023920 8.084840 40 H 7.130749 6.469629 7.582269 2.759462 5.630028 41 H 3.369485 5.291256 4.230544 3.170956 4.522797 42 H 3.390732 8.010130 4.857155 6.933383 6.064861 43 H 2.136296 8.022631 4.128646 6.557717 4.576864 44 H 2.807659 5.154800 2.684978 3.642344 2.563056 45 H 4.106987 4.595870 3.790688 2.555956 3.020456 46 H 4.248093 7.417254 6.255344 2.653778 3.062839 47 H 4.428316 8.595657 6.840215 3.884643 2.513980 48 H 3.064998 7.890092 5.743619 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313145 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809938 10.094667 7.337692 5.436651 42 H 11.095403 12.250691 13.926893 11.579338 9.494006 43 H 9.730043 11.174303 13.144505 11.550564 9.240096 44 H 6.035825 7.110393 9.065762 8.310231 6.115997 45 H 4.829709 5.526718 7.346543 6.682428 4.607637 46 H 5.809677 6.878672 8.454961 6.376962 4.040918 47 H 5.372873 6.965428 8.864078 7.541852 5.154616 48 H 6.703386 8.112801 9.924999 8.087713 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987246 4.531879 0.000000 45 H 4.567289 7.200092 6.086206 1.772392 0.000000 46 H 3.494980 6.393854 6.057146 4.767436 4.407279 47 H 4.896818 6.873349 5.984930 4.911369 4.822661 48 H 3.556674 5.131637 4.543202 4.416431 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495958094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000003 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3148 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1156. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 0.000000069 -0.000000098 2 9 0.000000207 0.000000710 0.000000363 3 9 0.000000116 0.000000791 0.000000176 4 8 -0.000000030 0.000000150 0.000000002 5 7 0.000000269 -0.000000050 0.000000520 6 7 0.000000137 -0.000000200 0.000000397 7 7 0.000000434 -0.000000030 0.000000736 8 7 -0.000000038 -0.000000204 -0.000000124 9 7 -0.000000393 -0.000001475 -0.000000715 10 6 0.000000305 -0.000000299 0.000000633 11 6 0.000000240 0.000000078 0.000000673 12 6 0.000000210 0.000000189 0.000000315 13 6 0.000000058 0.000000237 0.000000135 14 6 -0.000000024 0.000000374 -0.000000069 15 6 -0.000000120 0.000000522 -0.000000252 16 6 -0.000000123 0.000000070 -0.000000098 17 6 -0.000000073 -0.000000282 -0.000000283 18 6 -0.000000122 -0.000000247 -0.000000307 19 6 -0.000000365 -0.000001302 -0.000000650 20 6 -0.000000230 -0.000000540 -0.000000404 21 6 -0.000000229 -0.000000787 -0.000000447 22 6 -0.000000365 -0.000000990 -0.000000439 23 6 -0.000000315 -0.000001019 -0.000000580 24 6 -0.000000276 -0.000000811 -0.000000612 25 6 -0.000000332 -0.000000527 -0.000000458 26 6 0.000000147 0.000000492 0.000000223 27 6 0.000000086 0.000000535 0.000000155 28 6 0.000000135 0.000000796 0.000000183 29 6 0.000000211 0.000000955 0.000000382 30 6 0.000000238 0.000000934 0.000000421 31 6 0.000000190 0.000000721 0.000000299 32 1 0.000000315 -0.000000453 0.000000624 33 1 0.000000369 0.000000314 0.000000738 34 1 -0.000000005 -0.000000048 -0.000000155 35 1 0.000000055 0.000000446 0.000000077 36 1 -0.000000166 -0.000000329 -0.000000301 37 1 -0.000000177 -0.000000795 -0.000000322 38 1 -0.000000291 -0.000001197 -0.000000485 39 1 -0.000000324 -0.000000807 -0.000000611 40 1 -0.000000226 -0.000000389 -0.000000427 41 1 0.000000045 0.000000377 0.000000053 42 1 0.000000250 0.000001143 0.000000413 43 1 0.000000309 0.000001081 0.000000512 44 1 0.000000247 0.000000209 0.000000496 45 1 0.000000153 -0.000000057 0.000000264 46 1 -0.000000157 0.000000393 -0.000000359 47 1 -0.000000167 0.000000550 -0.000000380 48 1 -0.000000080 0.000000702 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001475 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000033 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -3.09D-11 DEPred=-3.79D-12 R= 8.16D+00 Trust test= 8.16D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.81620323D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 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2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 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D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 -0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36132 0.00000 0.00000 0.00001 0.00001 2.36133 D64 -0.80828 0.00000 0.00000 0.00001 0.00001 -0.80828 D65 -1.77117 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34241 0.00000 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3.14088 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11634 0.00000 0.00000 -0.00000 -0.00000 -3.11634 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D103 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0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.058923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964723 7.977456 6.695194 2 9 0 -2.003125 10.812779 2.790489 3 9 0 2.382331 9.359611 -0.049473 4 8 0 1.084525 8.430849 4.470815 5 7 0 1.112618 11.208230 5.094552 6 7 0 2.114131 10.936091 5.958479 7 7 0 2.699042 12.629213 4.575606 8 7 0 -0.487530 7.380560 6.491537 9 7 0 3.764029 4.202919 11.977359 10 6 0 3.038418 11.812920 5.606692 11 6 0 1.479361 12.215160 4.279703 12 6 0 -0.110884 10.438685 5.110349 13 6 0 -0.054232 9.196518 4.177880 14 6 0 -1.351270 8.341296 4.376553 15 6 0 -1.364437 7.115306 3.453920 16 6 0 -1.472846 7.893719 5.807506 17 6 0 -2.182972 7.278218 8.052154 18 6 0 -0.862871 7.032147 7.771470 19 6 0 2.980640 4.685591 11.266072 20 6 0 0.124824 6.437176 8.682566 21 6 0 -0.109523 6.367888 10.064134 22 6 0 0.820626 5.792448 10.914127 23 6 0 2.016766 5.277919 10.392553 24 6 0 2.266467 5.349279 9.015134 25 6 0 1.326690 5.924098 8.173677 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183167 9.291827 1.968383 28 6 0 1.294974 9.718859 0.653792 29 6 0 0.327564 10.500708 0.041346 30 6 0 -0.791197 10.863466 0.784800 31 6 0 -0.900686 10.436260 2.098352 32 1 0 3.989785 11.868461 6.118708 33 1 0 0.834742 12.611517 3.507631 34 1 0 0.911036 7.992839 5.326937 35 1 0 -2.211547 8.973730 4.140464 36 1 0 -2.733158 7.070289 8.958598 37 1 0 -1.019401 6.782782 10.485354 38 1 0 0.631877 5.746154 11.981245 39 1 0 3.191863 4.952045 8.611907 40 1 0 1.515559 5.972989 7.107183 41 1 0 1.958830 8.682238 2.414584 42 1 0 0.449149 10.815772 -0.988877 43 1 0 -1.580374 11.473020 0.358549 44 1 0 -0.939870 11.090005 4.828563 45 1 0 -0.258176 10.114520 6.141991 46 1 0 -0.481619 6.497545 3.633670 47 1 0 -2.257032 6.511274 3.636144 48 1 0 -1.367291 7.422579 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920411 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246253 4.793736 0.000000 5 N 5.442855 3.895246 5.611645 2.846697 0.000000 6 N 5.923767 5.196456 6.217130 3.090222 1.350354 7 N 7.629530 5.347564 5.672915 4.499324 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377567 9 N 9.350107 12.702318 13.158467 9.022380 10.172384 10 C 7.206478 5.860754 6.200111 4.067717 2.082461 11 C 6.598683 4.038829 5.264150 3.809650 1.346250 12 C 4.088248 3.016997 5.831320 2.422687 1.445478 13 C 4.036575 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008112 5.879324 2.439262 3.847802 15 C 3.716191 3.810429 5.599012 2.960091 5.057618 16 C 1.738016 4.231371 7.163480 2.935200 4.263674 17 C 1.715054 6.341181 9.529457 4.983079 5.920584 18 C 2.543572 6.356376 8.781547 4.079588 5.339299 19 C 8.190033 11.585156 12.257487 7.987348 9.171803 20 C 3.983391 7.641376 9.480795 4.757584 6.050829 21 C 4.700280 8.732050 10.837195 6.080031 7.044096 22 C 6.074744 9.958452 11.634607 6.967572 7.955086 23 C 6.765589 10.226708 11.217386 6.773258 8.003430 24 C 6.297204 9.318017 9.912784 5.616395 7.143503 25 C 4.981809 7.997849 8.974259 4.478128 6.119550 26 C 5.266010 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927195 2.343956 3.609552 4.798193 4.724123 31 C 5.606864 1.355061 4.068234 3.686640 3.691415 32 H 7.989834 6.935883 6.850160 4.793044 3.124563 33 H 6.787563 3.435584 5.061908 4.297452 2.136527 34 H 4.110215 4.783091 5.739212 0.977188 3.230074 35 H 2.843674 2.290845 6.229622 3.356775 4.117444 36 H 2.449403 7.251534 10.609174 6.046985 6.844224 37 H 4.424572 8.741826 11.366372 6.581589 7.293205 38 H 6.771748 10.820531 12.683033 7.988681 8.802949 39 H 7.122531 9.758330 9.751999 5.804446 7.472275 40 H 4.925500 7.378248 7.964812 3.630056 5.623237 41 H 6.562143 4.514155 2.590321 2.248487 3.778749 42 H 8.874429 4.505248 2.596166 5.991643 6.132073 43 H 7.368070 2.555185 4.509546 5.767774 5.454543 44 H 4.155996 2.315406 6.150326 3.361141 2.073026 45 H 3.492632 3.842522 6.773212 2.725880 2.042647 46 H 4.210566 4.652652 5.473497 2.625125 5.183273 47 H 3.465300 4.391189 6.574229 3.943024 5.961786 48 H 4.611163 3.470751 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432215 0.000000 9 N 9.180669 11.265992 7.633308 0.000000 10 C 1.321701 1.358178 5.732458 9.951082 0.000000 11 C 2.203915 1.321597 5.668706 11.343264 2.086470 12 C 2.432576 3.602784 3.376635 10.052639 3.471741 13 C 3.301279 4.418382 2.972954 10.017336 4.295527 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742094 6.940692 3.172766 10.364949 6.788751 16 C 4.705871 6.430174 1.304637 8.894602 5.979296 17 C 6.019020 8.034525 2.306626 7.760896 7.335307 18 C 5.233570 7.363961 1.378587 6.863107 6.539275 19 C 8.245613 10.389551 6.487468 1.163013 9.101140 20 C 5.623008 7.863526 2.462835 5.393643 6.844608 21 C 6.532191 8.787273 3.732539 4.832382 7.708872 22 C 7.258695 9.510344 4.877773 3.510083 8.326677 23 C 7.189256 9.399144 5.090238 2.592328 8.164220 24 C 6.370150 8.537796 4.251958 3.511639 7.347928 25 C 5.535995 7.732273 2.870936 4.834363 6.648132 26 C 4.037248 4.386129 4.430074 11.353615 4.670796 27 C 4.414879 4.498182 5.186818 11.521173 4.799496 28 C 5.503850 5.081554 6.536377 12.835302 5.652955 29 C 6.196276 5.542017 7.211426 13.926229 6.328009 30 C 5.934067 5.447003 6.692510 13.798055 6.230414 31 C 4.923366 4.889159 5.367315 12.578112 5.451622 32 H 2.100731 2.150797 6.350324 9.650663 1.081825 33 H 3.232730 2.148603 6.165631 12.289082 3.146427 34 H 3.241761 5.025677 1.920199 8.168915 4.381443 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887768 8.923063 3.350449 7.716746 8.187730 37 H 6.896491 9.106739 4.073181 5.635865 8.097502 38 H 8.087411 10.319552 5.836201 3.491699 9.123158 39 H 6.634078 8.687549 4.891992 3.494972 7.491760 40 H 5.129346 7.219061 2.524410 5.648661 6.218953 41 H 4.202757 4.560323 4.929563 10.713063 4.599591 42 H 7.145095 6.270092 8.284602 14.927877 7.155427 43 H 6.730295 6.118312 7.453595 14.711008 6.999412 44 H 3.259957 3.959145 4.090241 10.984712 4.117629 45 H 2.517239 4.185974 2.765741 9.229121 3.746817 46 H 5.642990 6.971456 2.991179 9.638879 6.673581 47 H 6.639224 7.929340 3.469879 10.543127 7.748051 48 H 6.090164 6.953726 4.180075 11.327879 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969482 2.522981 1.504239 2.481340 17 C 7.212314 4.789187 4.818859 3.915598 4.673360 18 C 6.673988 4.387658 4.272269 3.671221 4.347381 19 C 10.380636 8.974883 8.933161 8.921608 9.263527 20 C 7.389524 5.369205 5.285662 4.934194 5.478731 21 C 8.377040 6.411815 6.530864 6.146939 6.769666 22 C 9.257469 7.492600 7.598031 7.345313 7.885375 23 C 9.261806 7.685186 7.633257 7.544548 7.934302 24 C 8.377599 6.841140 6.601963 6.599744 6.872366 25 C 7.400258 5.641994 5.346220 5.237602 5.562126 26 C 3.316565 2.517995 1.524988 2.537873 2.998596 27 C 3.738423 3.586335 2.534189 3.623003 3.665289 28 C 4.405989 4.728159 3.809514 4.770663 4.657432 29 C 4.714833 5.088308 4.354032 5.125969 5.096025 30 C 4.381422 4.399277 3.851600 4.424444 4.636972 31 C 3.686109 3.113827 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639455 33 H 1.081077 2.860789 3.591897 4.875290 5.920102 34 H 4.387219 2.659585 1.923776 2.478443 3.075066 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130626 5.747298 5.878159 4.951789 5.672470 37 H 8.617694 6.563666 6.822162 6.313205 7.047743 38 H 10.093563 8.353487 8.559687 8.276411 8.864260 39 H 8.628644 7.298785 6.943578 7.075684 7.214180 40 H 6.852785 5.155105 4.629925 4.613451 4.790156 41 H 4.023692 3.825699 2.725091 3.862942 3.818324 42 H 5.547752 6.136480 5.437900 6.176760 6.059784 43 H 5.028737 5.080241 4.700942 5.099464 5.349544 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297913 6.766871 27 C 4.873189 7.238630 6.555016 10.530685 7.372202 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222255 7.968544 12.737737 9.099771 31 C 4.533179 6.860412 6.616168 11.497042 7.771500 32 H 6.762823 7.931676 7.047683 8.894232 7.142139 33 H 5.733411 7.629113 7.224374 11.296839 8.087423 34 H 2.433858 4.184540 3.169451 7.105947 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829291 2.742228 2.729808 4.583454 2.163039 38 H 6.867091 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782715 4.034318 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275430 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520283 8.783567 8.671076 13.632538 9.877078 44 H 3.385061 5.144566 5.013266 9.890826 6.134796 45 H 2.553285 3.924050 3.538627 8.137530 4.485985 46 H 2.767200 4.798651 4.189575 8.574612 5.085545 47 H 2.690894 4.482726 4.394987 9.433033 5.580779 48 H 3.436289 5.707282 5.403942 10.242499 6.526976 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039564 9.081600 9.037359 7.929032 6.717916 27 C 8.704116 9.612669 9.368723 8.147019 7.061718 28 C 10.087425 10.996189 10.727833 9.484148 8.423176 29 C 10.850232 11.858675 11.716587 10.527366 9.385011 30 C 10.333486 11.441872 11.462631 10.367929 9.136646 31 C 8.979492 10.111666 10.193811 9.151509 7.888624 32 H 7.913724 8.364063 8.099000 7.338858 6.830112 33 H 9.102872 10.067575 10.128227 9.226186 8.169184 34 H 5.111071 6.005546 5.852683 4.735863 3.543500 35 H 6.804321 8.074474 8.403943 7.546632 6.171401 36 H 2.932412 4.252805 5.275471 5.287846 4.290947 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255297 9.049233 8.674142 7.400711 6.416704 42 H 11.927482 12.924908 12.753908 11.544064 10.423576 43 H 11.064545 12.225134 12.328825 11.279842 10.015877 44 H 7.099231 8.258180 8.572049 7.795121 6.558482 45 H 5.426099 6.528200 6.829007 6.110343 4.919267 46 H 6.442526 7.429539 7.308346 6.150662 4.920416 47 H 6.778747 7.934590 8.089226 7.123609 5.811802 48 H 7.832752 8.935566 8.935744 7.822570 6.540420 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641965 5.633946 6.461277 7.226129 7.233144 33 H 3.159579 3.675735 4.089459 4.089972 3.621211 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342183 9.147972 10.518388 11.167569 10.526386 38 H 10.059773 10.636404 12.022198 12.855332 12.392433 39 H 8.152408 8.185657 9.468490 10.604074 10.586466 40 H 5.899031 6.126372 7.465015 8.475708 8.319280 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987093 4.052831 45 H 3.462660 4.491469 5.717443 6.140855 5.435488 46 H 3.324067 3.654134 4.734217 5.439199 5.222371 47 H 4.008189 4.727352 5.639128 5.959722 5.405590 48 H 2.666691 3.192150 3.927895 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490853 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012589 4.964663 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858161 8.734152 8.552670 5.226874 5.206687 37 H 9.148978 8.368015 9.279041 5.639157 6.817558 38 H 11.046149 9.117430 10.907634 7.028893 8.943162 39 H 9.447327 7.395237 9.501429 5.023906 8.084837 40 H 7.130738 6.469581 7.582238 2.759442 5.630026 41 H 3.369485 5.291251 4.230551 3.170953 4.522795 42 H 3.390732 8.010120 4.857156 6.933382 6.064862 43 H 2.136296 8.022623 4.128641 6.557717 4.576867 44 H 2.807662 5.154801 2.684978 3.642343 2.563056 45 H 4.106989 4.595870 3.790688 2.555954 3.020459 46 H 4.248093 7.417251 6.255345 2.653779 3.062839 47 H 4.428317 8.595656 6.840215 3.884645 2.513980 48 H 3.064999 7.890088 5.743618 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313138 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301827 4.959450 4.305411 0.000000 40 H 4.762710 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809945 10.094672 7.337679 5.436636 42 H 11.095403 12.250698 13.926897 11.579327 9.493996 43 H 9.730046 11.174310 13.144508 11.550553 9.240087 44 H 6.035826 7.110400 9.065759 8.310202 6.115971 45 H 4.829716 5.526730 7.346543 6.682395 4.607604 46 H 5.809675 6.878673 8.454967 6.376981 4.040938 47 H 5.372868 6.965423 8.864080 7.541874 5.154639 48 H 6.703383 8.112801 9.925003 8.087727 5.702612 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987251 4.531883 0.000000 45 H 4.567288 7.200093 6.086209 1.772392 0.000000 46 H 3.494974 6.393852 6.057146 4.767436 4.407279 47 H 4.896814 6.873349 5.984932 4.911369 4.822663 48 H 3.556671 5.131636 4.543203 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499162360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000002 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 725. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 0.000000080 -0.000000133 2 9 0.000000220 0.000000663 0.000000426 3 9 0.000000106 0.000000815 0.000000158 4 8 0.000000036 0.000000065 -0.000000022 5 7 0.000000248 0.000000011 0.000000472 6 7 0.000000254 -0.000000273 0.000000447 7 7 0.000000341 -0.000000051 0.000000760 8 7 -0.000000193 -0.000000021 -0.000000284 9 7 -0.000000468 -0.000001458 -0.000000779 10 6 0.000000265 -0.000000253 0.000000602 11 6 0.000000404 0.000000114 0.000000679 12 6 0.000000163 0.000000029 0.000000388 13 6 0.000000063 0.000000282 0.000000108 14 6 0.000000004 0.000000330 -0.000000030 15 6 -0.000000106 0.000000495 -0.000000278 16 6 0.000000064 0.000000099 -0.000000131 17 6 -0.000000183 -0.000000200 -0.000000183 18 6 -0.000000179 -0.000000346 -0.000000291 19 6 -0.000000414 -0.000001236 -0.000000693 20 6 -0.000000194 -0.000000575 -0.000000318 21 6 -0.000000222 -0.000000770 -0.000000347 22 6 -0.000000192 -0.000001046 -0.000000533 23 6 -0.000000332 -0.000001043 -0.000000557 24 6 -0.000000334 -0.000000809 -0.000000483 25 6 -0.000000178 -0.000000616 -0.000000458 26 6 0.000000072 0.000000537 0.000000193 27 6 0.000000117 0.000000558 0.000000119 28 6 0.000000147 0.000000755 0.000000243 29 6 0.000000204 0.000000985 0.000000337 30 6 0.000000258 0.000000927 0.000000391 31 6 0.000000211 0.000000704 0.000000336 32 1 0.000000276 -0.000000426 0.000000624 33 1 0.000000377 0.000000300 0.000000706 34 1 -0.000000089 -0.000000006 -0.000000029 35 1 0.000000038 0.000000476 0.000000045 36 1 -0.000000134 -0.000000370 -0.000000268 37 1 -0.000000194 -0.000000753 -0.000000319 38 1 -0.000000290 -0.000001179 -0.000000496 39 1 -0.000000358 -0.000000834 -0.000000621 40 1 -0.000000254 -0.000000414 -0.000000464 41 1 0.000000035 0.000000419 0.000000032 42 1 0.000000250 0.000001134 0.000000412 43 1 0.000000290 0.000001074 0.000000517 44 1 0.000000208 0.000000250 0.000000391 45 1 0.000000116 -0.000000081 0.000000286 46 1 -0.000000172 0.000000401 -0.000000374 47 1 -0.000000165 0.000000564 -0.000000374 48 1 -0.000000072 0.000000692 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001458 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000038 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -3.05D-11 DEPred=-4.06D-12 R= 7.51D+00 Trust test= 7.51D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.05276729D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 -0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26630 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00000 -0.00000 -1.56633 D15 2.57044 -0.00000 0.00000 -0.00000 -0.00000 2.57043 D16 0.53114 -0.00000 0.00000 -0.00000 -0.00000 0.53113 D17 1.54006 -0.00000 0.00000 -0.00000 -0.00000 1.54006 D18 -0.60637 0.00000 0.00000 0.00000 0.00000 -0.60637 D19 -2.64567 0.00000 0.00000 0.00000 0.00000 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 0.00000 0.00000 -0.00000 -0.00000 0.91814 D31 3.03379 0.00000 0.00000 -0.00000 -0.00000 3.03379 D32 -1.13545 -0.00000 0.00000 -0.00000 -0.00000 -1.13545 D33 3.04831 0.00000 0.00000 -0.00000 -0.00000 3.04830 D34 -1.11923 0.00000 0.00000 -0.00001 -0.00001 -1.11923 D35 0.99472 -0.00000 0.00000 -0.00001 -0.00001 0.99471 D36 -1.14767 -0.00000 0.00000 -0.00000 -0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 -0.00001 -0.00001 0.96798 D38 3.08193 -0.00000 0.00000 -0.00001 -0.00001 3.08192 D39 -1.05376 -0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 0.00000 0.00000 0.00000 0.00000 1.01135 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11130 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 -0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 -0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80829 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 D66 1.34242 -0.00000 0.00000 -0.00001 -0.00001 1.34241 D67 0.30104 -0.00000 0.00000 -0.00001 -0.00001 0.30102 D68 -2.86857 -0.00000 0.00000 -0.00001 -0.00001 -2.86858 D69 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D70 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02292 0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86904 -0.00000 0.00000 -0.00002 -0.00002 2.86903 D74 -0.27414 -0.00000 0.00000 -0.00002 -0.00002 -0.27416 D75 -0.28886 -0.00000 0.00000 -0.00002 -0.00002 -0.28888 D76 2.85114 -0.00000 0.00000 -0.00002 -0.00002 2.85112 D77 3.12941 -0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11181 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.421319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964715 7.977472 6.695200 2 9 0 -2.003131 10.812764 2.790480 3 9 0 2.382342 9.359621 -0.049468 4 8 0 1.084528 8.430859 4.470820 5 7 0 1.112609 11.208240 5.094552 6 7 0 2.114115 10.936109 5.958488 7 7 0 2.699029 12.629229 4.575613 8 7 0 -0.487526 7.380561 6.491538 9 7 0 3.764019 4.202883 11.977348 10 6 0 3.038402 11.812941 5.606704 11 6 0 1.479354 12.215168 4.279701 12 6 0 -0.110892 10.438691 5.110344 13 6 0 -0.054231 9.196522 4.177880 14 6 0 -1.351265 8.341294 4.376553 15 6 0 -1.364425 7.115301 3.453925 16 6 0 -1.472842 7.893722 5.807508 17 6 0 -2.182964 7.278234 8.052160 18 6 0 -0.862866 7.032154 7.771472 19 6 0 2.980633 4.685564 11.266064 20 6 0 0.124827 6.437177 8.682567 21 6 0 -0.109506 6.367912 10.064138 22 6 0 0.820640 5.792464 10.914128 23 6 0 2.016763 5.277902 10.392548 24 6 0 2.266450 5.349238 9.015125 25 6 0 1.326677 5.924066 8.173671 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183173 9.291833 1.968386 28 6 0 1.294980 9.718862 0.653794 29 6 0 0.327566 10.500702 0.041343 30 6 0 -0.791199 10.863453 0.784793 31 6 0 -0.900688 10.436251 2.098346 32 1 0 3.989764 11.868490 6.118728 33 1 0 0.834739 12.611518 3.507622 34 1 0 0.911038 7.992849 5.326942 35 1 0 -2.211545 8.973724 4.140460 36 1 0 -2.733148 7.070309 8.958607 37 1 0 -1.019370 6.782833 10.485362 38 1 0 0.631902 5.746188 11.981249 39 1 0 3.191833 4.951978 8.611894 40 1 0 1.515535 5.972939 7.107174 41 1 0 1.958841 8.682251 2.414590 42 1 0 0.449151 10.815763 -0.988881 43 1 0 -1.580380 11.473000 0.358539 44 1 0 -0.939878 11.090008 4.828549 45 1 0 -0.258190 10.114531 6.141987 46 1 0 -0.481605 6.497545 3.633679 47 1 0 -2.257018 6.511266 3.636149 48 1 0 -1.367278 7.422570 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920403 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642176 4.246252 4.793738 0.000000 5 N 5.442840 3.895251 5.611644 2.846696 0.000000 6 N 5.923748 5.196461 6.217137 3.090224 1.350354 7 N 7.629514 5.347575 5.672918 4.499323 2.192085 8 N 2.556217 5.270190 7.411989 2.767269 4.377571 9 N 9.350106 12.702326 13.158468 9.022384 10.172408 10 C 7.206459 5.860762 6.200119 4.067719 2.082461 11 C 6.598670 4.038838 5.264147 3.809647 1.346250 12 C 4.088236 3.016996 5.831318 2.422687 1.445479 13 C 4.036570 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716199 3.810425 5.599017 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935198 4.263670 17 C 1.715054 6.341177 9.529458 4.983076 5.920574 18 C 2.543572 6.356375 8.781548 4.079586 5.339298 19 C 8.190032 11.585163 12.257488 7.987351 9.171825 20 C 3.983391 7.641378 9.480795 4.757584 6.050835 21 C 4.700282 8.732046 10.837188 6.080022 7.044084 22 C 6.074745 9.958451 11.634602 6.967566 7.955083 23 C 6.765588 10.226714 11.217387 6.773260 8.003447 24 C 6.297203 9.318028 9.912792 5.616407 7.143539 25 C 4.981807 7.997859 8.974268 4.478141 6.119583 26 C 5.266007 2.375624 3.626511 2.358306 3.022821 27 C 6.424585 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840894 3.617635 2.352110 4.947476 5.162540 30 C 6.927191 2.343956 3.609552 4.798194 4.724128 31 C 5.606859 1.355062 4.068234 3.686641 3.691420 32 H 7.989813 6.935891 6.850173 4.793047 3.124562 33 H 6.787554 3.435595 5.061897 4.297448 2.136527 34 H 4.110210 4.783089 5.739215 0.977188 3.230073 35 H 2.843674 2.290841 6.229624 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046981 6.844212 37 H 4.424574 8.741816 11.366359 6.581572 7.293175 38 H 6.771750 10.820528 12.683023 7.988671 8.802936 39 H 7.122529 9.758346 9.752014 5.804467 7.472328 40 H 4.925497 7.378263 7.964829 3.630082 5.623289 41 H 6.562145 4.514155 2.590321 2.248489 3.778746 42 H 8.874428 4.505248 2.596165 5.991645 6.132077 43 H 7.368065 2.555185 4.509546 5.767775 5.454549 44 H 4.155988 2.315404 6.150320 3.361140 2.073026 45 H 3.492613 3.842519 6.773213 2.725884 2.042647 46 H 4.210574 4.652649 5.473504 2.625125 5.183273 47 H 3.465312 4.391184 6.574234 3.943024 5.961785 48 H 4.611170 3.470747 4.882392 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432217 0.000000 9 N 9.180697 11.266020 7.633308 0.000000 10 C 1.321700 1.358179 5.732460 9.951111 0.000000 11 C 2.203915 1.321597 5.668710 11.343288 2.086470 12 C 2.432577 3.602784 3.376642 10.052661 3.471741 13 C 3.301281 4.418384 2.972956 10.017343 4.295529 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742095 6.940695 3.172760 10.364934 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.019003 8.034512 2.306626 7.760895 7.335290 18 C 5.233565 7.363957 1.378587 6.863107 6.539269 19 C 8.245637 10.389574 6.487468 1.163013 9.101165 20 C 5.623012 7.863530 2.462835 5.393642 6.844610 21 C 6.532173 8.787256 3.732537 4.832382 7.708851 22 C 7.258687 9.510335 4.877772 3.510083 8.326666 23 C 7.189275 9.399162 5.090238 2.592327 8.164239 24 C 6.370193 8.537837 4.251959 3.511639 7.347972 25 C 5.536034 7.732308 2.870938 4.834363 6.648171 26 C 4.037253 4.386134 4.430075 11.353621 4.670802 27 C 4.414885 4.498184 5.186820 11.521176 4.799502 28 C 5.503857 5.081560 6.536378 12.835305 5.652964 29 C 6.196284 5.542027 7.211426 13.926233 6.328021 30 C 5.934075 5.447015 6.692510 13.798062 6.230425 31 C 4.923372 4.889168 5.367316 12.578118 5.451631 32 H 2.100731 2.150797 6.350324 9.650695 1.081825 33 H 3.232730 2.148603 6.165635 12.289105 3.146427 34 H 3.241762 5.025676 1.920198 8.168919 4.381443 35 H 5.086011 6.137248 3.322344 10.949205 6.145971 36 H 6.887749 8.923048 3.350449 7.716743 8.187710 37 H 6.896450 9.106700 4.073177 5.635865 8.097457 38 H 8.087390 10.319530 5.836199 3.491699 9.123133 39 H 6.634144 8.687612 4.891995 3.494971 7.491830 40 H 5.129409 7.219118 2.524413 5.648661 6.219016 41 H 4.202760 4.560321 4.929565 10.713065 4.599594 42 H 7.145104 6.270103 8.284602 14.927881 7.155440 43 H 6.730303 6.118327 7.453594 14.711014 6.999425 44 H 3.259957 3.959144 4.090251 10.984738 4.117629 45 H 2.517239 4.185974 2.765750 9.229149 3.746817 46 H 5.642991 6.971458 2.991172 9.638859 6.673584 47 H 6.639224 7.929342 3.469873 10.543108 7.748052 48 H 6.090167 6.953730 4.180070 11.327865 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969480 2.522980 1.504239 2.481340 17 C 7.212305 4.789181 4.818856 3.915599 4.673363 18 C 6.673987 4.387661 4.272269 3.671221 4.347378 19 C 10.380658 8.974904 8.933168 8.921607 9.263513 20 C 7.389530 5.369214 5.285664 4.934194 5.478724 21 C 8.377028 6.411811 6.530859 6.146937 6.769663 22 C 9.257465 7.492602 7.598029 7.345311 7.885369 23 C 9.261824 7.685203 7.633262 7.544547 7.934290 24 C 8.377634 6.841170 6.601976 6.599744 6.872349 25 C 7.400290 5.642023 5.346234 5.237602 5.562111 26 C 3.316567 2.517995 1.524987 2.537874 2.998597 27 C 3.738421 3.586334 2.534190 3.623005 3.665293 28 C 4.405989 4.728157 3.809514 4.770665 4.657435 29 C 4.714837 5.088307 4.354032 5.125969 5.096027 30 C 4.381430 4.399276 3.851600 4.424443 4.636971 31 C 3.686117 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639458 33 H 1.081077 2.860789 3.591896 4.875291 5.920102 34 H 4.387217 2.659586 1.923776 2.478441 3.075064 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130616 5.747291 5.878157 4.951790 5.672474 37 H 8.617663 6.563646 6.822149 6.313201 7.047745 38 H 10.093548 8.353482 8.559681 8.276408 8.864257 39 H 8.628697 7.298827 6.943599 7.075685 7.214160 40 H 6.852835 5.155147 4.629948 4.613453 4.790135 41 H 4.023686 3.825698 2.725092 3.862946 3.818330 42 H 5.547757 6.136479 5.437900 6.176760 6.059785 43 H 5.028747 5.080241 4.700942 5.099462 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486709 3.719187 1.402392 26 C 3.865349 6.248257 5.758514 10.297918 6.766873 27 C 4.873190 7.238630 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579245 8.992233 8.555867 12.917003 9.551130 30 C 5.874658 8.222253 7.968543 12.737742 9.099772 31 C 4.533177 6.860409 6.616168 11.497048 7.771502 32 H 6.762817 7.931656 7.047675 8.894258 7.142140 33 H 5.733411 7.629107 7.224375 11.296860 8.087430 34 H 2.433855 4.184536 3.169448 7.105950 3.781330 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829289 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934540 10.621398 43 H 6.520281 8.783563 8.671074 13.632544 9.877079 44 H 3.385063 5.144566 5.013274 9.890850 6.134810 45 H 2.553281 3.924041 3.538630 8.137556 4.485998 46 H 2.767199 4.798653 4.189570 8.574594 5.085535 47 H 2.690895 4.482731 4.394984 9.433015 5.580771 48 H 3.436289 5.707285 5.403939 10.242485 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039559 9.081597 9.037363 7.929043 6.717927 27 C 8.704110 9.612664 9.368726 8.147029 7.061729 28 C 10.087419 10.996184 10.727834 9.484157 8.423184 29 C 10.850226 11.858671 11.716590 10.527375 9.385019 30 C 10.333482 11.441870 11.462635 10.367939 9.136655 31 C 8.979488 10.111664 10.193816 9.151519 7.888634 32 H 7.913699 8.364048 8.099020 7.338907 6.830154 33 H 9.102863 10.067573 10.128244 9.226218 8.169213 34 H 5.111062 6.005540 5.852686 4.735875 3.543513 35 H 6.804321 8.074474 8.403945 7.546635 6.171403 36 H 2.932415 4.252806 5.275468 5.287842 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674144 7.400721 6.416715 42 H 11.927476 12.924904 12.753910 11.544072 10.423584 43 H 11.064541 12.225132 12.328829 11.279852 10.015885 44 H 7.099233 8.258188 8.572071 7.795152 6.558512 45 H 5.426097 6.528205 6.829031 6.110380 4.919303 46 H 6.442520 7.429530 7.308329 6.150641 4.920395 47 H 6.778746 7.934584 8.089210 7.123585 5.811779 48 H 7.832749 8.935559 8.935732 7.822554 6.540405 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641973 5.633955 6.461290 7.226144 7.233158 33 H 3.159577 3.675726 4.089451 4.089970 3.621215 34 H 3.196343 3.611276 4.996484 5.879399 5.636408 35 H 2.764714 4.042674 5.000779 5.057817 4.104749 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342170 9.147959 10.518375 11.167557 10.526375 38 H 10.059766 10.636396 12.022190 12.855325 12.392427 39 H 8.152426 8.185674 9.468505 10.604089 10.586482 40 H 5.899050 6.126391 7.465032 8.475723 8.319294 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740681 3.990152 4.929829 4.987087 4.052825 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654140 4.734222 5.439201 5.222371 47 H 4.008190 4.727356 5.639132 5.959723 5.405589 48 H 2.666692 3.192154 3.927898 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490863 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012591 4.964660 0.000000 35 H 2.833295 7.123864 4.786844 3.481434 0.000000 36 H 7.858159 8.734128 8.552664 5.226870 5.206688 37 H 9.148967 8.367964 9.279017 5.639141 6.817556 38 H 11.046144 9.117398 10.907624 7.028883 8.943162 39 H 9.447343 7.395316 9.501476 5.023926 8.084841 40 H 7.130754 6.469649 7.582282 2.759471 5.630029 41 H 3.369485 5.291258 4.230539 3.170956 4.522798 42 H 3.390732 8.010136 4.857154 6.933383 6.064862 43 H 2.136295 8.022637 4.128649 6.557717 4.576864 44 H 2.807658 5.154800 2.684978 3.642345 2.563057 45 H 4.106987 4.595870 3.790688 2.555958 3.020455 46 H 4.248092 7.417255 6.255343 2.653777 3.062839 47 H 4.428315 8.595657 6.840216 3.884643 2.513980 48 H 3.064997 7.890094 5.743619 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809932 10.094662 7.337696 5.436657 42 H 11.095403 12.250687 13.926889 11.579341 9.494010 43 H 9.730043 11.174299 13.144503 11.550568 9.240100 44 H 6.035825 7.110388 9.065761 8.310244 6.116011 45 H 4.829706 5.526709 7.346541 6.682443 4.607654 46 H 5.809679 6.878673 8.454960 6.376955 4.040909 47 H 5.372875 6.965432 8.864079 7.541843 5.154606 48 H 6.703388 8.112802 9.924998 8.087707 5.702593 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987244 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494982 6.393854 6.057145 4.767436 4.407279 47 H 4.896820 6.873350 5.984929 4.911369 4.822660 48 H 3.556676 5.131637 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495491604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000000 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2948 2785. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000058 -0.000000095 2 9 0.000000225 0.000000708 0.000000362 3 9 0.000000121 0.000000782 0.000000176 4 8 -0.000000052 0.000000177 0.000000026 5 7 0.000000222 -0.000000036 0.000000506 6 7 0.000000144 -0.000000226 0.000000461 7 7 0.000000410 -0.000000083 0.000000761 8 7 0.000000010 -0.000000220 -0.000000136 9 7 -0.000000381 -0.000001482 -0.000000704 10 6 0.000000332 -0.000000239 0.000000569 11 6 0.000000275 0.000000128 0.000000642 12 6 0.000000195 0.000000200 0.000000264 13 6 0.000000067 0.000000185 0.000000123 14 6 -0.000000024 0.000000359 -0.000000058 15 6 -0.000000123 0.000000543 -0.000000249 16 6 -0.000000239 0.000000131 -0.000000147 17 6 -0.000000073 -0.000000285 -0.000000324 18 6 -0.000000125 -0.000000266 -0.000000213 19 6 -0.000000325 -0.000001326 -0.000000617 20 6 -0.000000224 -0.000000534 -0.000000443 21 6 -0.000000226 -0.000000798 -0.000000444 22 6 -0.000000416 -0.000000969 -0.000000411 23 6 -0.000000317 -0.000001011 -0.000000588 24 6 -0.000000261 -0.000000807 -0.000000651 25 6 -0.000000352 -0.000000511 -0.000000456 26 6 0.000000163 0.000000493 0.000000198 27 6 0.000000069 0.000000537 0.000000166 28 6 0.000000134 0.000000802 0.000000179 29 6 0.000000234 0.000000941 0.000000374 30 6 0.000000217 0.000000946 0.000000439 31 6 0.000000185 0.000000712 0.000000321 32 1 0.000000304 -0.000000471 0.000000621 33 1 0.000000376 0.000000305 0.000000775 34 1 0.000000005 -0.000000052 -0.000000176 35 1 0.000000074 0.000000443 0.000000087 36 1 -0.000000181 -0.000000326 -0.000000300 37 1 -0.000000186 -0.000000808 -0.000000319 38 1 -0.000000296 -0.000001204 -0.000000488 39 1 -0.000000317 -0.000000797 -0.000000611 40 1 -0.000000215 -0.000000383 -0.000000429 41 1 0.000000032 0.000000374 0.000000050 42 1 0.000000250 0.000001149 0.000000405 43 1 0.000000309 0.000001089 0.000000505 44 1 0.000000256 0.000000194 0.000000528 45 1 0.000000163 -0.000000053 0.000000276 46 1 -0.000000155 0.000000390 -0.000000359 47 1 -0.000000163 0.000000544 -0.000000385 48 1 -0.000000081 0.000000698 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001482 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000046 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -4.55D-12 DEPred=-8.42D-12 R= 5.40D-01 Trust test= 5.40D-01 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.55935201D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.282336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964724 7.977454 6.695193 2 9 0 -2.003123 10.812782 2.790492 3 9 0 2.382329 9.359609 -0.049474 4 8 0 1.084524 8.430847 4.470814 5 7 0 1.112620 11.208228 5.094551 6 7 0 2.114134 10.936088 5.958476 7 7 0 2.699043 12.629211 4.575603 8 7 0 -0.487531 7.380560 6.491537 9 7 0 3.764030 4.202925 11.977361 10 6 0 3.038422 11.812917 5.606687 11 6 0 1.479362 12.215159 4.279702 12 6 0 -0.110882 10.438683 5.110350 13 6 0 -0.054232 9.196517 4.177880 14 6 0 -1.351270 8.341296 4.376553 15 6 0 -1.364439 7.115307 3.453919 16 6 0 -1.472847 7.893718 5.807506 17 6 0 -2.182973 7.278215 8.052153 18 6 0 -0.862872 7.032146 7.771469 19 6 0 2.980640 4.685596 11.266074 20 6 0 0.124823 6.437176 8.682566 21 6 0 -0.109527 6.367881 10.064133 22 6 0 0.820622 5.792444 10.914126 23 6 0 2.016766 5.277922 10.392555 24 6 0 2.266470 5.349288 9.015136 25 6 0 1.326693 5.924105 8.173679 26 6 0 0.066391 9.648061 2.726280 27 6 0 1.183165 9.291825 1.968383 28 6 0 1.294972 9.718858 0.653792 29 6 0 0.327563 10.500710 0.041347 30 6 0 -0.791196 10.863468 0.784802 31 6 0 -0.900685 10.436262 2.098353 32 1 0 3.989790 11.868457 6.118702 33 1 0 0.834741 12.611517 3.507633 34 1 0 0.911035 7.992837 5.326935 35 1 0 -2.211547 8.973732 4.140465 36 1 0 -2.733160 7.070286 8.958597 37 1 0 -1.019409 6.782769 10.485352 38 1 0 0.631870 5.746144 11.981244 39 1 0 3.191869 4.952060 8.611911 40 1 0 1.515565 5.973001 7.107186 41 1 0 1.958828 8.682234 2.414582 42 1 0 0.449148 10.815773 -0.988876 43 1 0 -1.580372 11.473024 0.358552 44 1 0 -0.939869 11.090004 4.828566 45 1 0 -0.258172 10.114518 6.141993 46 1 0 -0.481622 6.497545 3.633668 47 1 0 -2.257034 6.511276 3.636143 48 1 0 -1.367293 7.422580 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920412 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642181 4.246253 4.793736 0.000000 5 N 5.442857 3.895244 5.611645 2.846697 0.000000 6 N 5.923772 5.196454 6.217128 3.090221 1.350354 7 N 7.629533 5.347561 5.672914 4.499324 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377567 9 N 9.350107 12.702316 13.158468 9.022379 10.172380 10 C 7.206482 5.860751 6.200108 4.067717 2.082461 11 C 6.598685 4.038825 5.264151 3.809651 1.346250 12 C 4.088251 3.016996 5.831320 2.422687 1.445478 13 C 4.036576 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008113 5.879323 2.439262 3.847802 15 C 3.716190 3.810430 5.599011 2.960091 5.057618 16 C 1.738015 4.231371 7.163479 2.935200 4.263675 17 C 1.715053 6.341182 9.529457 4.983080 5.920587 18 C 2.543572 6.356376 8.781548 4.079589 5.339300 19 C 8.190033 11.585154 12.257488 7.987348 9.171800 20 C 3.983391 7.641375 9.480795 4.757584 6.050829 21 C 4.700280 8.732051 10.837197 6.080034 7.044100 22 C 6.074744 9.958452 11.634610 6.967574 7.955089 23 C 6.765589 10.226707 11.217387 6.773258 8.003427 24 C 6.297205 9.318014 9.912783 5.616393 7.143496 25 C 4.981810 7.997846 8.974258 4.478126 6.119543 26 C 5.266010 2.375624 3.626511 2.358305 3.022818 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162536 30 C 6.927195 2.343956 3.609552 4.798193 4.724121 31 C 5.606865 1.355061 4.068234 3.686640 3.691414 32 H 7.989838 6.935880 6.850157 4.793044 3.124562 33 H 6.787564 3.435580 5.061911 4.297454 2.136527 34 H 4.110216 4.783091 5.739212 0.977188 3.230074 35 H 2.843674 2.290846 6.229622 3.356775 4.117444 36 H 2.449402 7.251535 10.609174 6.046986 6.844227 37 H 4.424571 8.741829 11.366376 6.581593 7.293214 38 H 6.771748 10.820533 12.683036 7.988684 8.802954 39 H 7.122532 9.758326 9.751997 5.804442 7.472264 40 H 4.925501 7.378245 7.964809 3.630050 5.623226 41 H 6.562142 4.514155 2.590321 2.248487 3.778750 42 H 8.874429 4.505248 2.596166 5.991643 6.132072 43 H 7.368071 2.555185 4.509547 5.767774 5.454541 44 H 4.155996 2.315406 6.150328 3.361141 2.073026 45 H 3.492635 3.842523 6.773211 2.725879 2.042647 46 H 4.210565 4.652653 5.473496 2.625125 5.183273 47 H 3.465298 4.391191 6.574228 3.943024 5.961786 48 H 4.611161 3.470752 4.882385 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432215 0.000000 9 N 9.180665 11.265989 7.633309 0.000000 10 C 1.321701 1.358178 5.732459 9.951079 0.000000 11 C 2.203915 1.321597 5.668706 11.343260 2.086470 12 C 2.432576 3.602784 3.376634 10.052635 3.471741 13 C 3.301279 4.418382 2.972954 10.017335 4.295527 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742094 6.940692 3.172767 10.364952 6.788750 16 C 4.705873 6.430175 1.304637 8.894602 5.979297 17 C 6.019024 8.034528 2.306626 7.760897 7.335311 18 C 5.233572 7.363963 1.378587 6.863107 6.539278 19 C 8.245610 10.389549 6.487468 1.163013 9.101137 20 C 5.623009 7.863527 2.462835 5.393643 6.844609 21 C 6.532197 8.787280 3.732539 4.832383 7.708879 22 C 7.258700 9.510349 4.877774 3.510084 8.326683 23 C 7.189254 9.399143 5.090238 2.592328 8.164219 24 C 6.370142 8.537790 4.251957 3.511639 7.347920 25 C 5.535988 7.732266 2.870936 4.834363 6.648125 26 C 4.037246 4.386127 4.430074 11.353614 4.670794 27 C 4.414878 4.498181 5.186818 11.521173 4.799494 28 C 5.503848 5.081553 6.536377 12.835303 5.652952 29 C 6.196274 5.542014 7.211426 13.926228 6.328006 30 C 5.934065 5.446999 6.692510 13.798055 6.230410 31 C 4.923364 4.889156 5.367315 12.578111 5.451619 32 H 2.100731 2.150797 6.350325 9.650660 1.081825 33 H 3.232730 2.148603 6.165630 12.289079 3.146427 34 H 3.241761 5.025678 1.920199 8.168915 4.381443 35 H 5.086012 6.137245 3.322344 10.949204 6.145970 36 H 6.887773 8.923067 3.350449 7.716746 8.187735 37 H 6.896503 9.106750 4.073182 5.635865 8.097515 38 H 8.087419 10.319560 5.836202 3.491699 9.123168 39 H 6.634065 8.687537 4.891992 3.494972 7.491747 40 H 5.129332 7.219049 2.524409 5.648661 6.218940 41 H 4.202756 4.560324 4.929563 10.713063 4.599590 42 H 7.145093 6.270089 8.284602 14.927877 7.155423 43 H 6.730292 6.118308 7.453595 14.711007 6.999408 44 H 3.259957 3.959145 4.090239 10.984707 4.117630 45 H 2.517239 4.185974 2.765739 9.229115 3.746817 46 H 5.642990 6.971456 2.991181 9.638882 6.673581 47 H 6.639225 7.929340 3.469881 10.543131 7.748051 48 H 6.090164 6.953725 4.180076 11.327882 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452025 2.969482 2.522981 1.504239 2.481340 17 C 7.212316 4.789188 4.818859 3.915598 4.673359 18 C 6.673989 4.387658 4.272269 3.671221 4.347381 19 C 10.380633 8.974880 8.933160 8.921609 9.263529 20 C 7.389524 5.369203 5.285661 4.934195 5.478732 21 C 8.377044 6.411817 6.530866 6.146940 6.769666 22 C 9.257473 7.492601 7.598032 7.345314 7.885376 23 C 9.261805 7.685183 7.633256 7.544548 7.934305 24 C 8.377592 6.841133 6.601960 6.599744 6.872369 25 C 7.400252 5.641988 5.346218 5.237602 5.562130 26 C 3.316565 2.517996 1.524988 2.537873 2.998596 27 C 3.738424 3.586335 2.534189 3.623003 3.665288 28 C 4.405990 4.728159 3.809514 4.770663 4.657431 29 C 4.714831 5.088308 4.354032 5.125969 5.096025 30 C 4.381419 4.399277 3.851600 4.424445 4.636972 31 C 3.686107 3.113827 2.564739 3.127635 3.616818 32 H 3.131193 4.458311 5.221127 6.633466 7.639455 33 H 1.081077 2.860789 3.591898 4.875290 5.920102 34 H 4.387220 2.659585 1.923776 2.478443 3.075066 35 H 4.914168 2.738531 2.169110 1.093521 2.154688 36 H 8.130629 5.747299 5.878160 4.951789 5.672469 37 H 8.617703 6.563671 6.822166 6.313206 7.047743 38 H 10.093569 8.353489 8.559690 8.276411 8.864261 39 H 8.628634 7.298776 6.943574 7.075684 7.214185 40 H 6.852774 5.155095 4.629919 4.613451 4.790161 41 H 4.023695 3.825700 2.725091 3.862942 3.818322 42 H 5.547750 6.136480 5.437900 6.176760 6.059784 43 H 5.028733 5.080241 4.700942 5.099465 5.349545 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730560 4.176701 46 H 6.078974 4.224998 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611647 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406812 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801318 24 C 5.544864 4.944254 3.764506 2.453008 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248259 5.758514 10.297912 6.766871 27 C 4.873189 7.238630 6.555016 10.530685 7.372202 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579246 8.992234 8.555867 12.916999 9.551130 30 C 5.874659 8.222255 7.968544 12.737736 9.099771 31 C 4.533179 6.860412 6.616168 11.497041 7.771500 32 H 6.762824 7.931681 7.047686 8.894229 7.142141 33 H 5.733411 7.629113 7.224374 11.296837 8.087422 34 H 2.433859 4.184541 3.169451 7.105947 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829292 2.742227 2.729808 4.583454 2.163039 38 H 6.867092 5.070339 4.648683 2.674500 3.408210 39 H 6.186891 5.883304 4.634008 2.675856 3.408422 40 H 3.782715 4.034320 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275431 9.765559 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621398 43 H 6.520283 8.783567 8.671076 13.632537 9.877078 44 H 3.385060 5.144565 5.013264 9.890821 6.134793 45 H 2.553286 3.924052 3.538626 8.137525 4.485983 46 H 2.767200 4.798650 4.189576 8.574616 5.085547 47 H 2.690894 4.482725 4.394987 9.433037 5.580781 48 H 3.436289 5.707282 5.403943 10.242501 6.526978 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081602 9.037359 7.929030 6.717914 27 C 8.704119 9.612671 9.368724 8.147017 7.061717 28 C 10.087428 10.996191 10.727833 9.484146 8.423174 29 C 10.850234 11.858677 11.716587 10.527364 9.385009 30 C 10.333488 11.441874 11.462630 10.367927 9.136644 31 C 8.979494 10.111667 10.193811 9.151506 7.888622 32 H 7.913733 8.364070 8.098999 7.338850 6.830105 33 H 9.102875 10.067577 10.128225 9.226181 8.169179 34 H 5.111074 6.005548 5.852683 4.735861 3.543497 35 H 6.804322 8.074474 8.403943 7.546632 6.171400 36 H 2.932411 4.252804 5.275472 5.287848 4.290948 37 H 1.085100 2.133144 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255299 9.049235 8.674143 7.400709 6.416702 42 H 11.927484 12.924910 12.753908 11.544062 10.423575 43 H 11.064546 12.225135 12.328824 11.279840 10.015875 44 H 7.099230 8.258179 8.572045 7.795113 6.558475 45 H 5.426101 6.528199 6.829003 6.110334 4.919259 46 H 6.442526 7.429541 7.308349 6.150667 4.920420 47 H 6.778746 7.934590 8.089229 7.123614 5.811807 48 H 7.832753 8.935567 8.935747 7.822573 6.540423 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641963 5.633944 6.461274 7.226125 7.233140 33 H 3.159580 3.675737 4.089461 4.089972 3.621209 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104751 36 H 7.302342 8.314802 9.602634 10.032606 9.217938 37 H 8.342186 9.147976 10.518392 11.167572 10.526389 38 H 10.059775 10.636407 12.022201 12.855335 12.392435 39 H 8.152404 8.185653 9.468487 10.604071 10.586463 40 H 5.899026 6.126368 7.465012 8.475705 8.319276 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740687 3.990159 4.929837 4.987095 4.052832 45 H 3.462661 4.491469 5.717443 6.140856 5.435489 46 H 3.324067 3.654133 4.734217 5.439198 5.222371 47 H 4.008189 4.727352 5.639127 5.959722 5.405591 48 H 2.666691 3.192149 3.927894 4.235058 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490850 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012590 4.964664 0.000000 35 H 2.833297 7.123864 4.786839 3.481434 0.000000 36 H 7.858162 8.734158 8.552671 5.226875 5.206686 37 H 9.148981 8.368030 9.279049 5.639161 6.817559 38 H 11.046151 9.117441 10.907638 7.028896 8.943162 39 H 9.447323 7.395222 9.501420 5.023902 8.084836 40 H 7.130734 6.469567 7.582229 2.759436 5.630025 41 H 3.369485 5.291250 4.230554 3.170953 4.522794 42 H 3.390732 8.010115 4.857156 6.933382 6.064862 43 H 2.136296 8.022618 4.128638 6.557717 4.576867 44 H 2.807664 5.154801 2.684978 3.642343 2.563056 45 H 4.106989 4.595870 3.790688 2.555953 3.020460 46 H 4.248093 7.417250 6.255345 2.653779 3.062839 47 H 4.428318 8.595656 6.840214 3.884645 2.513981 48 H 3.064999 7.890087 5.743618 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313135 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301829 4.959450 4.305412 0.000000 40 H 4.762712 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809949 10.094675 7.337675 5.436631 42 H 11.095403 12.250702 13.926899 11.579325 9.493993 43 H 9.730046 11.174313 13.144510 11.550550 9.240084 44 H 6.035825 7.110403 9.065759 8.310193 6.115961 45 H 4.829718 5.526736 7.346544 6.682384 4.607592 46 H 5.809675 6.878673 8.454968 6.376987 4.040944 47 H 5.372867 6.965421 8.864079 7.541881 5.154647 48 H 6.703382 8.112801 9.925003 8.087731 5.702616 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475166 5.987253 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494972 6.393852 6.057147 4.767435 4.407279 47 H 4.896812 6.873349 5.984933 4.911369 4.822664 48 H 3.556669 5.131636 4.543204 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499642591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000002 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2207. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3114 1529. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 966. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2818 2697. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 0.000000088 -0.000000167 2 9 0.000000231 0.000000658 0.000000421 3 9 0.000000110 0.000000819 0.000000141 4 8 0.000000054 0.000000026 -0.000000073 5 7 0.000000232 0.000000064 0.000000432 6 7 0.000000324 -0.000000287 0.000000454 7 7 0.000000309 -0.000000033 0.000000746 8 7 -0.000000250 0.000000026 -0.000000294 9 7 -0.000000519 -0.000001436 -0.000000825 10 6 0.000000257 -0.000000290 0.000000635 11 6 0.000000414 0.000000103 0.000000685 12 6 0.000000106 -0.000000023 0.000000400 13 6 0.000000088 0.000000401 0.000000106 14 6 0.000000015 0.000000308 -0.000000021 15 6 -0.000000086 0.000000460 -0.000000272 16 6 0.000000131 0.000000064 -0.000000103 17 6 -0.000000179 -0.000000182 -0.000000156 18 6 -0.000000170 -0.000000373 -0.000000317 19 6 -0.000000324 -0.000001282 -0.000000612 20 6 -0.000000183 -0.000000582 -0.000000313 21 6 -0.000000216 -0.000000768 -0.000000337 22 6 -0.000000177 -0.000001049 -0.000000549 23 6 -0.000000394 -0.000001008 -0.000000587 24 6 -0.000000366 -0.000000789 -0.000000512 25 6 -0.000000145 -0.000000638 -0.000000445 26 6 0.000000092 0.000000523 0.000000190 27 6 0.000000100 0.000000565 0.000000133 28 6 0.000000141 0.000000730 0.000000284 29 6 0.000000199 0.000000996 0.000000317 30 6 0.000000263 0.000000927 0.000000376 31 6 0.000000203 0.000000695 0.000000375 32 1 0.000000279 -0.000000414 0.000000626 33 1 0.000000383 0.000000299 0.000000697 34 1 -0.000000104 0.000000001 0.000000016 35 1 0.000000019 0.000000486 0.000000033 36 1 -0.000000129 -0.000000387 -0.000000250 37 1 -0.000000207 -0.000000751 -0.000000318 38 1 -0.000000289 -0.000001189 -0.000000495 39 1 -0.000000347 -0.000000833 -0.000000616 40 1 -0.000000258 -0.000000411 -0.000000463 41 1 0.000000035 0.000000429 0.000000023 42 1 0.000000250 0.000001134 0.000000414 43 1 0.000000284 0.000001078 0.000000520 44 1 0.000000229 0.000000253 0.000000367 45 1 0.000000108 -0.000000089 0.000000294 46 1 -0.000000192 0.000000416 -0.000000380 47 1 -0.000000172 0.000000568 -0.000000370 48 1 -0.000000071 0.000000697 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000042 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 3.18D-11 DEPred=-1.28D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.23689037D-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= 2.25815733D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.707962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977468 6.695199 2 9 0 -2.003129 10.812768 2.790483 3 9 0 2.382338 9.359617 -0.049471 4 8 0 1.084528 8.430856 4.470819 5 7 0 1.112612 11.208238 5.094551 6 7 0 2.114120 10.936105 5.958484 7 7 0 2.699033 12.629226 4.575610 8 7 0 -0.487527 7.380562 6.491538 9 7 0 3.764020 4.202890 11.977352 10 6 0 3.038407 11.812937 5.606700 11 6 0 1.479356 12.215167 4.279700 12 6 0 -0.110889 10.438690 5.110345 13 6 0 -0.054231 9.196521 4.177880 14 6 0 -1.351266 8.341295 4.376553 15 6 0 -1.364427 7.115302 3.453924 16 6 0 -1.472842 7.893722 5.807508 17 6 0 -2.182966 7.278230 8.052159 18 6 0 -0.862867 7.032152 7.771472 19 6 0 2.980634 4.685569 11.266067 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109512 6.367903 10.064137 22 6 0 0.820635 5.792457 10.914128 23 6 0 2.016763 5.277905 10.392550 24 6 0 2.266455 5.349251 9.015128 25 6 0 1.326682 5.924076 8.173673 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183171 9.291831 1.968385 28 6 0 1.294978 9.718861 0.653792 29 6 0 0.327564 10.500703 0.041343 30 6 0 -0.791199 10.863456 0.784795 31 6 0 -0.900688 10.436253 2.098348 32 1 0 3.989770 11.868484 6.118721 33 1 0 0.834740 12.611518 3.507624 34 1 0 0.911038 7.992848 5.326942 35 1 0 -2.211545 8.973726 4.140461 36 1 0 -2.733151 7.070304 8.958605 37 1 0 -1.019381 6.782815 10.485360 38 1 0 0.631893 5.746174 11.981247 39 1 0 3.191843 4.951999 8.611899 40 1 0 1.515543 5.972955 7.107178 41 1 0 1.958838 8.682248 2.414587 42 1 0 0.449148 10.815764 -0.988880 43 1 0 -1.580379 11.473005 0.358542 44 1 0 -0.939875 11.090007 4.828552 45 1 0 -0.258185 10.114529 6.141988 46 1 0 -0.481608 6.497545 3.633678 47 1 0 -2.257021 6.511268 3.636149 48 1 0 -1.367280 7.422572 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642177 4.246252 4.793738 0.000000 5 N 5.442844 3.895249 5.611645 2.846696 0.000000 6 N 5.923754 5.196459 6.217136 3.090223 1.350354 7 N 7.629519 5.347571 5.672919 4.499324 2.192085 8 N 2.556217 5.270189 7.411989 2.767269 4.377570 9 N 9.350106 12.702324 13.158470 9.022384 10.172404 10 C 7.206465 5.860759 6.200118 4.067719 2.082461 11 C 6.598674 4.038835 5.264149 3.809649 1.346250 12 C 4.088240 3.016996 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879325 2.439262 3.847801 15 C 3.716197 3.810426 5.599016 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935199 4.263671 17 C 1.715054 6.341177 9.529458 4.983077 5.920578 18 C 2.543572 6.356375 8.781549 4.079587 5.339299 19 C 8.190032 11.585162 12.257491 7.987352 9.171822 20 C 3.983391 7.641377 9.480796 4.757584 6.050835 21 C 4.700281 8.732047 10.837192 6.080026 7.044091 22 C 6.074745 9.958452 11.634605 6.967569 7.955087 23 C 6.765588 10.226713 11.217389 6.773261 8.003445 24 C 6.297203 9.318025 9.912791 5.616404 7.143530 25 C 4.981808 7.997855 8.974266 4.478138 6.119574 26 C 5.266008 2.375623 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033973 4.687413 29 C 7.840894 3.617635 2.352110 4.947476 5.162540 30 C 6.927191 2.343956 3.609552 4.798194 4.724126 31 C 5.606860 1.355061 4.068234 3.686641 3.691418 32 H 7.989820 6.935888 6.850171 4.793047 3.124563 33 H 6.787556 3.435592 5.061901 4.297450 2.136527 34 H 4.110212 4.783089 5.739215 0.977188 3.230073 35 H 2.843674 2.290841 6.229623 3.356775 4.117444 36 H 2.449404 7.251531 10.609176 6.046983 6.844217 37 H 4.424574 8.741819 11.366365 6.581578 7.293187 38 H 6.771749 10.820530 12.683028 7.988675 8.802944 39 H 7.122530 9.758341 9.752011 5.804461 7.472313 40 H 4.925498 7.378258 7.964825 3.630074 5.623274 41 H 6.562144 4.514155 2.590321 2.248489 3.778747 42 H 8.874428 4.505248 2.596165 5.991645 6.132076 43 H 7.368065 2.555185 4.509546 5.767775 5.454547 44 H 4.155990 2.315403 6.150321 3.361141 2.073026 45 H 3.492618 3.842519 6.773213 2.725883 2.042647 46 H 4.210571 4.652650 5.473502 2.625125 5.183273 47 H 3.465308 4.391185 6.574232 3.943024 5.961785 48 H 4.611168 3.470748 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432217 0.000000 9 N 9.180693 11.266016 7.633309 0.000000 10 C 1.321701 1.358178 5.732460 9.951107 0.000000 11 C 2.203915 1.321597 5.668709 11.343285 2.086470 12 C 2.432577 3.602784 3.376640 10.052657 3.471741 13 C 3.301280 4.418383 2.972956 10.017342 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940694 3.172761 10.364938 6.788753 16 C 4.705867 6.430171 1.304637 8.894602 5.979292 17 C 6.019009 8.034517 2.306626 7.760895 7.335296 18 C 5.233567 7.363960 1.378587 6.863107 6.539272 19 C 8.245634 10.389571 6.487468 1.163013 9.101162 20 C 5.623013 7.863530 2.462836 5.393642 6.844612 21 C 6.532181 8.787264 3.732538 4.832382 7.708861 22 C 7.258693 9.510342 4.877772 3.510083 8.326673 23 C 7.189273 9.399160 5.090238 2.592328 8.164237 24 C 6.370182 8.537827 4.251959 3.511639 7.347961 25 C 5.536024 7.732299 2.870938 4.834363 6.648161 26 C 4.037251 4.386133 4.430075 11.353620 4.670801 27 C 4.414884 4.498184 5.186820 11.521177 4.799501 28 C 5.503856 5.081559 6.536378 12.835307 5.652963 29 C 6.196283 5.542025 7.211426 13.926234 6.328019 30 C 5.934073 5.447012 6.692510 13.798061 6.230422 31 C 4.923370 4.889166 5.367316 12.578118 5.451629 32 H 2.100731 2.150797 6.350325 9.650691 1.081825 33 H 3.232730 2.148603 6.165634 12.289101 3.146427 34 H 3.241761 5.025676 1.920199 8.168919 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887756 8.923053 3.350449 7.716743 8.187718 37 H 6.896466 9.106715 4.073178 5.635865 8.097474 38 H 8.087401 10.319542 5.836200 3.491699 9.123145 39 H 6.634126 8.687595 4.891994 3.494971 7.491811 40 H 5.129390 7.219101 2.524412 5.648661 6.218998 41 H 4.202760 4.560323 4.929565 10.713067 4.599594 42 H 7.145102 6.270101 8.284602 14.927882 7.155438 43 H 6.730300 6.118323 7.453594 14.711014 6.999421 44 H 3.259957 3.959144 4.090248 10.984733 4.117629 45 H 2.517239 4.185974 2.765747 9.229143 3.746818 46 H 5.642991 6.971458 2.991174 9.638864 6.673583 47 H 6.639224 7.929341 3.469874 10.543112 7.748052 48 H 6.090166 6.953730 4.180072 11.327868 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212308 4.789183 4.818858 3.915598 4.673362 18 C 6.673988 4.387661 4.272270 3.671221 4.347378 19 C 10.380655 8.974900 8.933167 8.921608 9.263516 20 C 7.389530 5.369212 5.285664 4.934194 5.478726 21 C 8.377034 6.411815 6.530862 6.146938 6.769663 22 C 9.257470 7.492604 7.598031 7.345312 7.885370 23 C 9.261821 7.685200 7.633262 7.544547 7.934293 24 C 8.377626 6.841162 6.601973 6.599744 6.872353 25 C 7.400281 5.642015 5.346231 5.237602 5.562115 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738422 3.586334 2.534190 3.623005 3.665292 28 C 4.405990 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096026 30 C 4.381428 4.399276 3.851600 4.424443 4.636971 31 C 3.686115 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639458 33 H 1.081077 2.860789 3.591896 4.875291 5.920102 34 H 4.387217 2.659585 1.923776 2.478442 3.075065 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130620 5.747294 5.878158 4.951790 5.672472 37 H 8.617676 6.563655 6.822154 6.313203 7.047744 38 H 10.093557 8.353486 8.559685 8.276409 8.864257 39 H 8.628683 7.298815 6.943593 7.075685 7.214165 40 H 6.852820 5.155135 4.629941 4.613452 4.790141 41 H 4.023689 3.825699 2.725092 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059784 43 H 5.028744 5.080240 4.700942 5.099462 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029186 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763791 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297918 6.766873 27 C 4.873190 7.238631 6.555017 10.530689 7.372204 28 C 6.128029 8.531623 7.907974 11.865742 8.752138 29 C 6.579245 8.992233 8.555867 12.917004 9.551131 30 C 5.874658 8.222253 7.968543 12.737742 9.099772 31 C 4.533177 6.860409 6.616168 11.497048 7.771502 32 H 6.762819 7.931663 7.047679 8.894255 7.142142 33 H 5.733411 7.629109 7.224375 11.296857 8.087429 34 H 2.433856 4.184537 3.169449 7.105950 3.781331 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829290 2.742232 2.729808 4.583455 2.163039 38 H 6.867091 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034316 2.687010 4.593497 2.152080 41 H 4.889797 7.134986 6.275433 9.765562 6.905904 42 H 7.643511 10.058954 9.632283 13.934541 10.621398 43 H 6.520281 8.783564 8.671074 13.632543 9.877079 44 H 3.385062 5.144566 5.013272 9.890845 6.134807 45 H 2.553282 3.924044 3.538630 8.137551 4.485996 46 H 2.767200 4.798652 4.189571 8.574599 5.085537 47 H 2.690895 4.482729 4.394984 9.433019 5.580772 48 H 3.436289 5.707284 5.403940 10.242488 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081599 9.037363 7.929040 6.717924 27 C 8.704114 9.612667 9.368727 8.147027 7.061726 28 C 10.087423 10.996187 10.727836 9.484155 8.423183 29 C 10.850229 11.858674 11.716590 10.527373 9.385017 30 C 10.333484 11.441872 11.462634 10.367936 9.136653 31 C 8.979490 10.111665 10.193815 9.151516 7.888632 32 H 7.913710 8.364057 8.099018 7.338896 6.830143 33 H 9.102868 10.067577 10.128241 9.226210 8.169205 34 H 5.111065 6.005543 5.852686 4.735872 3.543510 35 H 6.804321 8.074475 8.403945 7.546634 6.171403 36 H 2.932414 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255294 9.049231 8.674145 7.400719 6.416713 42 H 11.927479 12.924907 12.753911 11.544071 10.423582 43 H 11.064542 12.225134 12.328829 11.279849 10.015883 44 H 7.099234 8.258188 8.572066 7.795144 6.558504 45 H 5.426100 6.528206 6.829026 6.110370 4.919293 46 H 6.442521 7.429532 7.308333 6.150646 4.920401 47 H 6.778745 7.934585 8.089213 7.123591 5.811785 48 H 7.832749 8.935561 8.935735 7.822558 6.540409 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641971 5.633954 6.461287 7.226140 7.233155 33 H 3.159579 3.675729 4.089455 4.089972 3.621215 34 H 3.196343 3.611277 4.996484 5.879399 5.636408 35 H 2.764714 4.042673 5.000778 5.057816 4.104748 36 H 7.302341 8.314803 9.602634 10.032606 9.217936 37 H 8.342175 9.147965 10.518381 11.167562 10.526379 38 H 10.059770 10.636400 12.022194 12.855329 12.392430 39 H 8.152421 8.185670 9.468502 10.604086 10.586478 40 H 5.899044 6.126386 7.465028 8.475719 8.319290 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990153 4.929830 4.987088 4.052826 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324068 3.654138 4.734221 5.439200 5.222371 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666692 3.192152 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012590 4.964661 0.000000 35 H 2.833295 7.123864 4.786843 3.481434 0.000000 36 H 7.858159 8.734137 8.552666 5.226871 5.206688 37 H 9.148971 8.367983 9.279027 5.639147 6.817557 38 H 11.046147 9.117413 10.907630 7.028887 8.943163 39 H 9.447339 7.395295 9.501463 5.023920 8.084840 40 H 7.130749 6.469629 7.582269 2.759463 5.630028 41 H 3.369485 5.291257 4.230543 3.170956 4.522797 42 H 3.390732 8.010133 4.857156 6.933383 6.064861 43 H 2.136296 8.022633 4.128647 6.557717 4.576864 44 H 2.807658 5.154800 2.684977 3.642344 2.563057 45 H 4.106987 4.595870 3.790688 2.555956 3.020456 46 H 4.248093 7.417254 6.255344 2.653778 3.062839 47 H 4.428316 8.595657 6.840216 3.884644 2.513980 48 H 3.064998 7.890092 5.743619 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313145 0.000000 38 H 4.713089 2.457440 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809938 10.094667 7.337692 5.436652 42 H 11.095403 12.250691 13.926893 11.579338 9.494006 43 H 9.730044 11.174303 13.144506 11.550564 9.240096 44 H 6.035826 7.110394 9.065763 8.310232 6.115999 45 H 4.829710 5.526718 7.346544 6.682430 4.607639 46 H 5.809677 6.878672 8.454961 6.376962 4.040917 47 H 5.372872 6.965428 8.864077 7.541851 5.154616 48 H 6.703386 8.112801 9.924999 8.087712 5.702598 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987246 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494980 6.393854 6.057146 4.767436 4.407279 47 H 4.896818 6.873349 5.984929 4.911369 4.822661 48 H 3.556674 5.131636 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495581821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000001 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000139 0.000000069 -0.000000059 2 9 0.000000186 0.000000718 0.000000376 3 9 0.000000095 0.000000792 0.000000200 4 8 -0.000000022 0.000000166 0.000000024 5 7 0.000000320 -0.000000098 0.000000583 6 7 0.000000076 -0.000000179 0.000000350 7 7 0.000000473 -0.000000014 0.000000734 8 7 -0.000000020 -0.000000259 -0.000000062 9 7 -0.000000324 -0.000001511 -0.000000653 10 6 0.000000292 -0.000000307 0.000000638 11 6 0.000000210 0.000000064 0.000000675 12 6 0.000000260 0.000000237 0.000000318 13 6 0.000000038 0.000000167 0.000000162 14 6 -0.000000029 0.000000388 -0.000000106 15 6 -0.000000127 0.000000543 -0.000000249 16 6 -0.000000092 0.000000073 -0.000000089 17 6 -0.000000047 -0.000000311 -0.000000280 18 6 -0.000000128 -0.000000194 -0.000000367 19 6 -0.000000592 -0.000001168 -0.000000855 20 6 -0.000000249 -0.000000539 -0.000000379 21 6 -0.000000237 -0.000000785 -0.000000466 22 6 -0.000000305 -0.000001024 -0.000000460 23 6 -0.000000188 -0.000001094 -0.000000487 24 6 -0.000000260 -0.000000830 -0.000000506 25 6 -0.000000354 -0.000000512 -0.000000470 26 6 0.000000111 0.000000504 0.000000252 27 6 0.000000140 0.000000513 0.000000114 28 6 0.000000142 0.000000821 0.000000128 29 6 0.000000202 0.000000948 0.000000420 30 6 0.000000260 0.000000923 0.000000421 31 6 0.000000178 0.000000755 0.000000222 32 1 0.000000319 -0.000000455 0.000000619 33 1 0.000000362 0.000000322 0.000000731 34 1 -0.000000004 -0.000000057 -0.000000173 35 1 0.000000054 0.000000451 0.000000080 36 1 -0.000000162 -0.000000317 -0.000000329 37 1 -0.000000164 -0.000000801 -0.000000327 38 1 -0.000000302 -0.000001188 -0.000000497 39 1 -0.000000344 -0.000000794 -0.000000621 40 1 -0.000000225 -0.000000385 -0.000000426 41 1 0.000000049 0.000000366 0.000000066 42 1 0.000000250 0.000001140 0.000000421 43 1 0.000000318 0.000001074 0.000000519 44 1 0.000000220 0.000000209 0.000000497 45 1 0.000000153 -0.000000058 0.000000261 46 1 -0.000000142 0.000000384 -0.000000353 47 1 -0.000000168 0.000000549 -0.000000379 48 1 -0.000000080 0.000000704 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001511 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000044 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 0.00D+00 DEPred=-7.71D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.87528678D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 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0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 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0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.103065D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964724 7.977454 6.695194 2 9 0 -2.003124 10.812780 2.790490 3 9 0 2.382330 9.359610 -0.049473 4 8 0 1.084524 8.430848 4.470814 5 7 0 1.112620 11.208228 5.094552 6 7 0 2.114132 10.936088 5.958478 7 7 0 2.699044 12.629211 4.575606 8 7 0 -0.487530 7.380560 6.491537 9 7 0 3.764030 4.202923 11.977360 10 6 0 3.038420 11.812917 5.606691 11 6 0 1.479363 12.215159 4.279703 12 6 0 -0.110884 10.438684 5.110349 13 6 0 -0.054233 9.196517 4.177880 14 6 0 -1.351271 8.341296 4.376553 15 6 0 -1.364439 7.115307 3.453919 16 6 0 -1.472847 7.893718 5.807506 17 6 0 -2.182973 7.278216 8.052153 18 6 0 -0.862872 7.032146 7.771469 19 6 0 2.980641 4.685595 11.266073 20 6 0 0.124823 6.437177 8.682566 21 6 0 -0.109525 6.367885 10.064133 22 6 0 0.820625 5.792446 10.914126 23 6 0 2.016766 5.277921 10.392554 24 6 0 2.266469 5.349285 9.015135 25 6 0 1.326692 5.924102 8.173678 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183166 9.291826 1.968383 28 6 0 1.294973 9.718859 0.653792 29 6 0 0.327564 10.500709 0.041346 30 6 0 -0.791196 10.863467 0.784800 31 6 0 -0.900686 10.436261 2.098352 32 1 0 3.989788 11.868457 6.118707 33 1 0 0.834743 12.611516 3.507632 34 1 0 0.911035 7.992838 5.326936 35 1 0 -2.211547 8.973731 4.140465 36 1 0 -2.733159 7.070286 8.958597 37 1 0 -1.019405 6.782776 10.485353 38 1 0 0.631874 5.746150 11.981244 39 1 0 3.191867 4.952054 8.611909 40 1 0 1.515563 5.972995 7.107184 41 1 0 1.958829 8.682236 2.414583 42 1 0 0.449149 10.815772 -0.988876 43 1 0 -1.580373 11.473022 0.358550 44 1 0 -0.939869 11.090005 4.828563 45 1 0 -0.258175 10.114519 6.141992 46 1 0 -0.481622 6.497546 3.633669 47 1 0 -2.257034 6.511275 3.636144 48 1 0 -1.367293 7.422580 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920413 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246253 4.793736 0.000000 5 N 5.442856 3.895246 5.611645 2.846697 0.000000 6 N 5.923769 5.196456 6.217129 3.090221 1.350354 7 N 7.629532 5.347564 5.672914 4.499323 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377566 9 N 9.350106 12.702317 13.158466 9.022379 10.172380 10 C 7.206480 5.860754 6.200110 4.067717 2.082461 11 C 6.598685 4.038829 5.264150 3.809650 1.346250 12 C 4.088250 3.016997 5.831320 2.422687 1.445478 13 C 4.036575 2.887098 4.882003 1.403149 2.499762 14 C 2.848106 3.008113 5.879323 2.439262 3.847802 15 C 3.716190 3.810429 5.599012 2.960091 5.057618 16 C 1.738016 4.231371 7.163479 2.935200 4.263674 17 C 1.715054 6.341182 9.529457 4.983079 5.920585 18 C 2.543572 6.356377 8.781547 4.079588 5.339299 19 C 8.190033 11.585155 12.257487 7.987347 9.171800 20 C 3.983391 7.641376 9.480794 4.757584 6.050828 21 C 4.700280 8.732051 10.837196 6.080032 7.044097 22 C 6.074744 9.958453 11.634608 6.967573 7.955086 23 C 6.765589 10.226708 11.217386 6.773258 8.003427 24 C 6.297204 9.318016 9.912783 5.616394 7.143498 25 C 4.981809 7.997848 8.974258 4.478127 6.119545 26 C 5.266011 2.375624 3.626511 2.358305 3.022819 27 C 6.424586 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927196 2.343956 3.609552 4.798193 4.724123 31 C 5.606865 1.355062 4.068234 3.686641 3.691416 32 H 7.989836 6.935883 6.850159 4.793043 3.124562 33 H 6.787565 3.435584 5.061909 4.297453 2.136527 34 H 4.110216 4.783091 5.739212 0.977188 3.230073 35 H 2.843674 2.290846 6.229622 3.356775 4.117444 36 H 2.449403 7.251535 10.609174 6.046985 6.844226 37 H 4.424571 8.741828 11.366373 6.581590 7.293208 38 H 6.771748 10.820532 12.683034 7.988682 8.802950 39 H 7.122531 9.758328 9.751997 5.804444 7.472268 40 H 4.925501 7.378247 7.964810 3.630052 5.623230 41 H 6.562143 4.514155 2.590321 2.248487 3.778749 42 H 8.874430 4.505248 2.596166 5.991643 6.132073 43 H 7.368071 2.555185 4.509546 5.767774 5.454543 44 H 4.155998 2.315406 6.150327 3.361141 2.073026 45 H 3.492634 3.842523 6.773212 2.725880 2.042647 46 H 4.210565 4.652652 5.473497 2.625125 5.183273 47 H 3.465298 4.391190 6.574229 3.943024 5.961785 48 H 4.611162 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432214 0.000000 9 N 9.180664 11.265987 7.633308 0.000000 10 C 1.321701 1.358178 5.732457 9.951077 0.000000 11 C 2.203915 1.321597 5.668705 11.343259 2.086470 12 C 2.432576 3.602784 3.376635 10.052636 3.471741 13 C 3.301279 4.418382 2.972954 10.017335 4.295527 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742093 6.940692 3.172767 10.364951 6.788751 16 C 4.705871 6.430174 1.304637 8.894602 5.979296 17 C 6.019021 8.034526 2.306626 7.760896 7.335308 18 C 5.233569 7.363961 1.378587 6.863107 6.539275 19 C 8.245608 10.389546 6.487468 1.163013 9.101135 20 C 5.623007 7.863524 2.462835 5.393642 6.844606 21 C 6.532192 8.787274 3.732539 4.832382 7.708873 22 C 7.258695 9.510344 4.877773 3.510083 8.326677 23 C 7.189253 9.399140 5.090238 2.592327 8.164216 24 C 6.370143 8.537790 4.251957 3.511639 7.347921 25 C 5.535989 7.732267 2.870936 4.834363 6.648126 26 C 4.037247 4.386129 4.430074 11.353614 4.670795 27 C 4.414879 4.498182 5.186818 11.521172 4.799495 28 C 5.503850 5.081554 6.536377 12.835301 5.652955 29 C 6.196276 5.542017 7.211426 13.926228 6.328009 30 C 5.934067 5.447003 6.692510 13.798054 6.230413 31 C 4.923366 4.889159 5.367316 12.578111 5.451622 32 H 2.100731 2.150797 6.350322 9.650657 1.081825 33 H 3.232730 2.148604 6.165630 12.289078 3.146427 34 H 3.241760 5.025677 1.920199 8.168915 4.381442 35 H 5.086012 6.137246 3.322344 10.949203 6.145971 36 H 6.887769 8.923065 3.350449 7.716745 8.187732 37 H 6.896495 9.106743 4.073181 5.635864 8.097506 38 H 8.087413 10.319554 5.836201 3.491699 9.123160 39 H 6.634069 8.687540 4.891992 3.494972 7.491750 40 H 5.129337 7.219053 2.524409 5.648661 6.218944 41 H 4.202756 4.560323 4.929562 10.713062 4.599590 42 H 7.145095 6.270092 8.284602 14.927876 7.155427 43 H 6.730294 6.118312 7.453595 14.711007 6.999412 44 H 3.259957 3.959145 4.090241 10.984710 4.117630 45 H 2.517239 4.185974 2.765740 9.229118 3.746817 46 H 5.642990 6.971456 2.991180 9.638881 6.673581 47 H 6.639224 7.929340 3.469880 10.543130 7.748051 48 H 6.090164 6.953726 4.180076 11.327881 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452025 2.969482 2.522981 1.504239 2.481340 17 C 7.212315 4.789188 4.818859 3.915598 4.673360 18 C 6.673988 4.387658 4.272269 3.671221 4.347381 19 C 10.380632 8.974881 8.933160 8.921608 9.263528 20 C 7.389523 5.369204 5.285661 4.934194 5.478732 21 C 8.377041 6.411816 6.530865 6.146939 6.769666 22 C 9.257469 7.492600 7.598032 7.345314 7.885376 23 C 9.261804 7.685184 7.633256 7.544548 7.934304 24 C 8.377594 6.841136 6.601961 6.599744 6.872368 25 C 7.400253 5.641991 5.346219 5.237602 5.562129 26 C 3.316565 2.517996 1.524988 2.537873 2.998596 27 C 3.738423 3.586335 2.534189 3.623003 3.665289 28 C 4.405990 4.728159 3.809514 4.770663 4.657431 29 C 4.714833 5.088308 4.354032 5.125969 5.096025 30 C 4.381422 4.399277 3.851600 4.424445 4.636972 31 C 3.686109 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221127 6.633466 7.639455 33 H 1.081077 2.860789 3.591898 4.875291 5.920102 34 H 4.387218 2.659585 1.923776 2.478443 3.075066 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130628 5.747299 5.878160 4.951789 5.672469 37 H 8.617698 6.563668 6.822164 6.313205 7.047743 38 H 10.093564 8.353488 8.559688 8.276411 8.864261 39 H 8.628637 7.298780 6.943576 7.075684 7.214183 40 H 6.852778 5.155100 4.629922 4.613451 4.790159 41 H 4.023693 3.825699 2.725091 3.862942 3.818324 42 H 5.547752 6.136480 5.437900 6.176760 6.059784 43 H 5.028737 5.080241 4.700943 5.099465 5.349544 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078974 4.224998 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029184 2.503015 3.718048 1.403014 22 C 5.979375 4.406812 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248259 5.758514 10.297912 6.766871 27 C 4.873189 7.238630 6.555016 10.530684 7.372202 28 C 6.128028 8.531623 7.907974 11.865737 8.752137 29 C 6.579246 8.992234 8.555867 12.916998 9.551129 30 C 5.874660 8.222255 7.968544 12.737736 9.099771 31 C 4.533179 6.860412 6.616169 11.497041 7.771500 32 H 6.762822 7.931677 7.047682 8.894226 7.142137 33 H 5.733412 7.629114 7.224374 11.296836 8.087422 34 H 2.433858 4.184540 3.169450 7.105946 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829291 2.742228 2.729808 4.583454 2.163039 38 H 6.867091 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675855 3.408422 40 H 3.782715 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275430 9.765557 6.905902 42 H 7.643512 10.058955 9.632283 13.934536 10.621397 43 H 6.520284 8.783567 8.671076 13.632537 9.877078 44 H 3.385061 5.144567 5.013266 9.890824 6.134795 45 H 2.553285 3.924052 3.538627 8.137527 4.485984 46 H 2.767200 4.798650 4.189576 8.574615 5.085546 47 H 2.690894 4.482725 4.394987 9.433036 5.580781 48 H 3.436289 5.707282 5.403943 10.242500 6.526977 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081601 9.037358 7.929031 6.717915 27 C 8.704117 9.612669 9.368723 8.147017 7.061717 28 C 10.087426 10.996189 10.727832 9.484146 8.423174 29 C 10.850232 11.858676 11.716587 10.527365 9.385010 30 C 10.333487 11.441873 11.462630 10.367928 9.136645 31 C 8.979493 10.111667 10.193811 9.151507 7.888623 32 H 7.913725 8.364062 8.098996 7.338851 6.830105 33 H 9.102872 10.067575 10.128225 9.226182 8.169180 34 H 5.111072 6.005547 5.852683 4.735862 3.543498 35 H 6.804321 8.074474 8.403943 7.546632 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290947 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255297 9.049234 8.674142 7.400709 6.416703 42 H 11.927483 12.924909 12.753908 11.544062 10.423575 43 H 11.064546 12.225135 12.328824 11.279841 10.015876 44 H 7.099231 8.258180 8.572047 7.795117 6.558479 45 H 5.426100 6.528200 6.829005 6.110339 4.919263 46 H 6.442526 7.429541 7.308348 6.150665 4.920419 47 H 6.778747 7.934591 8.089228 7.123612 5.811805 48 H 7.832753 8.935567 8.935746 7.822572 6.540422 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641964 5.633945 6.461276 7.226128 7.233144 33 H 3.159580 3.675735 4.089460 4.089973 3.621211 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000779 5.057817 4.104751 36 H 7.302342 8.314802 9.602634 10.032606 9.217939 37 H 8.342184 9.147974 10.518389 11.167570 10.526388 38 H 10.059774 10.636405 12.022199 12.855333 12.392433 39 H 8.152406 8.185654 9.468488 10.604072 10.586464 40 H 5.899028 6.126369 7.465013 8.475706 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987093 4.052831 45 H 3.462661 4.491469 5.717443 6.140855 5.435488 46 H 3.324067 3.654134 4.734217 5.439198 5.222370 47 H 4.008189 4.727352 5.639128 5.959722 5.405590 48 H 2.666691 3.192150 3.927895 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490853 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012588 4.964663 0.000000 35 H 2.833298 7.123864 4.786841 3.481434 0.000000 36 H 7.858162 8.734153 8.552671 5.226874 5.206687 37 H 9.148980 8.368020 9.279045 5.639159 6.817558 38 H 11.046150 9.117432 10.907635 7.028894 8.943162 39 H 9.447325 7.395226 9.501423 5.023904 8.084837 40 H 7.130736 6.469571 7.582233 2.759439 5.630026 41 H 3.369485 5.291250 4.230552 3.170953 4.522795 42 H 3.390732 8.010119 4.857156 6.933382 6.064863 43 H 2.136296 8.022622 4.128641 6.557717 4.576867 44 H 2.807663 5.154801 2.684978 3.642343 2.563056 45 H 4.106989 4.595870 3.790688 2.555954 3.020459 46 H 4.248093 7.417250 6.255345 2.653779 3.062839 47 H 4.428317 8.595655 6.840215 3.884645 2.513980 48 H 3.064999 7.890088 5.743618 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809946 10.094672 7.337676 5.436633 42 H 11.095404 12.250700 13.926897 11.579325 9.493994 43 H 9.730047 11.174311 13.144509 11.550551 9.240085 44 H 6.035827 7.110402 9.065760 8.310198 6.115966 45 H 4.829717 5.526733 7.346544 6.682390 4.607598 46 H 5.809675 6.878673 8.454968 6.376985 4.040941 47 H 5.372867 6.965422 8.864080 7.541879 5.154644 48 H 6.703383 8.112801 9.925003 8.087729 5.702615 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987251 4.531883 0.000000 45 H 4.567288 7.200093 6.086209 1.772392 0.000000 46 H 3.494974 6.393851 6.057146 4.767436 4.407279 47 H 4.896813 6.873349 5.984933 4.911369 4.822663 48 H 3.556671 5.131635 4.543203 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722161 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499667589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000003 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 283. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3170 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2210 1156. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 0.000000083 -0.000000184 2 9 0.000000261 0.000000648 0.000000411 3 9 0.000000135 0.000000810 0.000000125 4 8 0.000000009 0.000000054 -0.000000030 5 7 0.000000195 0.000000072 0.000000404 6 7 0.000000327 -0.000000299 0.000000511 7 7 0.000000278 -0.000000076 0.000000753 8 7 -0.000000234 0.000000038 -0.000000339 9 7 -0.000000512 -0.000001439 -0.000000817 10 6 0.000000288 -0.000000247 0.000000599 11 6 0.000000434 0.000000150 0.000000662 12 6 0.000000089 -0.000000021 0.000000367 13 6 0.000000092 0.000000346 0.000000059 14 6 0.000000013 0.000000318 0.000000003 15 6 -0.000000096 0.000000476 -0.000000280 16 6 0.000000030 0.000000115 -0.000000173 17 6 -0.000000215 -0.000000176 -0.000000183 18 6 -0.000000145 -0.000000405 -0.000000228 19 6 -0.000000264 -0.000001320 -0.000000559 20 6 -0.000000175 -0.000000577 -0.000000360 21 6 -0.000000213 -0.000000782 -0.000000295 22 6 -0.000000220 -0.000001031 -0.000000519 23 6 -0.000000410 -0.000000996 -0.000000605 24 6 -0.000000360 -0.000000783 -0.000000558 25 6 -0.000000132 -0.000000641 -0.000000450 26 6 0.000000132 0.000000523 0.000000139 27 6 0.000000038 0.000000584 0.000000177 28 6 0.000000148 0.000000715 0.000000328 29 6 0.000000232 0.000000991 0.000000276 30 6 0.000000218 0.000000951 0.000000397 31 6 0.000000219 0.000000651 0.000000461 32 1 0.000000267 -0.000000427 0.000000622 33 1 0.000000399 0.000000283 0.000000737 34 1 -0.000000078 0.000000001 -0.000000023 35 1 0.000000045 0.000000470 0.000000048 36 1 -0.000000149 -0.000000387 -0.000000227 37 1 -0.000000222 -0.000000748 -0.000000313 38 1 -0.000000292 -0.000001188 -0.000000501 39 1 -0.000000349 -0.000000832 -0.000000618 40 1 -0.000000255 -0.000000409 -0.000000469 41 1 0.000000016 0.000000436 0.000000010 42 1 0.000000251 0.000001142 0.000000392 43 1 0.000000273 0.000001090 0.000000505 44 1 0.000000238 0.000000242 0.000000398 45 1 0.000000122 -0.000000072 0.000000296 46 1 -0.000000191 0.000000412 -0.000000381 47 1 -0.000000164 0.000000563 -0.000000376 48 1 -0.000000071 0.000000688 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001439 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000043 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 4.05D-11 DEPred=-6.10D-12 R=-6.63D+00 Trust test=-6.63D+00 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.68065746D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 -0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26630 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00000 -0.00000 -1.56633 D15 2.57044 -0.00000 0.00000 -0.00000 -0.00000 2.57044 D16 0.53114 -0.00000 0.00000 -0.00000 -0.00000 0.53113 D17 1.54006 -0.00000 0.00000 0.00000 0.00000 1.54006 D18 -0.60637 0.00000 0.00000 0.00000 0.00000 -0.60637 D19 -2.64567 0.00000 0.00000 0.00000 0.00000 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13946 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.575164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977468 6.695199 2 9 0 -2.003129 10.812768 2.790484 3 9 0 2.382338 9.359617 -0.049471 4 8 0 1.084528 8.430856 4.470819 5 7 0 1.112612 11.208238 5.094551 6 7 0 2.114121 10.936105 5.958484 7 7 0 2.699033 12.629226 4.575609 8 7 0 -0.487527 7.380562 6.491538 9 7 0 3.764020 4.202891 11.977352 10 6 0 3.038407 11.812937 5.606699 11 6 0 1.479356 12.215167 4.279700 12 6 0 -0.110889 10.438690 5.110345 13 6 0 -0.054231 9.196521 4.177880 14 6 0 -1.351266 8.341295 4.376553 15 6 0 -1.364428 7.115302 3.453924 16 6 0 -1.472842 7.893722 5.807508 17 6 0 -2.182966 7.278230 8.052159 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980634 4.685570 11.266067 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109512 6.367902 10.064137 22 6 0 0.820634 5.792456 10.914128 23 6 0 2.016763 5.277906 10.392550 24 6 0 2.266456 5.349252 9.015129 25 6 0 1.326682 5.924077 8.173674 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183171 9.291831 1.968384 28 6 0 1.294977 9.718861 0.653792 29 6 0 0.327564 10.500703 0.041343 30 6 0 -0.791199 10.863456 0.784795 31 6 0 -0.900688 10.436254 2.098348 32 1 0 3.989771 11.868483 6.118720 33 1 0 0.834739 12.611518 3.507624 34 1 0 0.911038 7.992848 5.326941 35 1 0 -2.211545 8.973726 4.140461 36 1 0 -2.733151 7.070303 8.958605 37 1 0 -1.019382 6.782813 10.485360 38 1 0 0.631892 5.746172 11.981247 39 1 0 3.191844 4.952001 8.611899 40 1 0 1.515544 5.972957 7.107178 41 1 0 1.958838 8.682247 2.414587 42 1 0 0.449148 10.815764 -0.988880 43 1 0 -1.580379 11.473006 0.358542 44 1 0 -0.939875 11.090007 4.828552 45 1 0 -0.258184 10.114529 6.141988 46 1 0 -0.481609 6.497545 3.633677 47 1 0 -2.257021 6.511269 3.636149 48 1 0 -1.367281 7.422572 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642177 4.246252 4.793738 0.000000 5 N 5.442845 3.895249 5.611645 2.846696 0.000000 6 N 5.923755 5.196458 6.217135 3.090223 1.350354 7 N 7.629520 5.347571 5.672918 4.499324 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377570 9 N 9.350106 12.702324 13.158471 9.022384 10.172404 10 C 7.206466 5.860758 6.200118 4.067719 2.082461 11 C 6.598675 4.038835 5.264149 3.809649 1.346250 12 C 4.088240 3.016996 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879325 2.439262 3.847801 15 C 3.716196 3.810426 5.599016 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935199 4.263671 17 C 1.715054 6.341177 9.529458 4.983078 5.920578 18 C 2.543572 6.356375 8.781549 4.079588 5.339299 19 C 8.190032 11.585161 12.257491 7.987352 9.171822 20 C 3.983391 7.641377 9.480797 4.757584 6.050835 21 C 4.700281 8.732048 10.837193 6.080026 7.044092 22 C 6.074745 9.958452 11.634606 6.967570 7.955088 23 C 6.765589 10.226713 11.217389 6.773261 8.003445 24 C 6.297203 9.318024 9.912791 5.616404 7.143529 25 C 4.981808 7.997855 8.974266 4.478137 6.119573 26 C 5.266008 2.375623 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033973 4.687413 29 C 7.840894 3.617635 2.352110 4.947476 5.162539 30 C 6.927191 2.343956 3.609552 4.798194 4.724126 31 C 5.606860 1.355061 4.068234 3.686641 3.691418 32 H 7.989820 6.935888 6.850171 4.793047 3.124562 33 H 6.787557 3.435591 5.061901 4.297450 2.136527 34 H 4.110212 4.783089 5.739215 0.977188 3.230073 35 H 2.843674 2.290841 6.229623 3.356775 4.117444 36 H 2.449404 7.251531 10.609176 6.046983 6.844217 37 H 4.424574 8.741820 11.366366 6.581579 7.293189 38 H 6.771749 10.820530 12.683029 7.988676 8.802945 39 H 7.122530 9.758341 9.752011 5.804460 7.472312 40 H 4.925498 7.378257 7.964824 3.630073 5.623272 41 H 6.562144 4.514155 2.590321 2.248489 3.778748 42 H 8.874428 4.505248 2.596165 5.991645 6.132076 43 H 7.368065 2.555185 4.509546 5.767775 5.454547 44 H 4.155990 2.315403 6.150321 3.361141 2.073026 45 H 3.492619 3.842519 6.773213 2.725883 2.042647 46 H 4.210571 4.652650 5.473502 2.625125 5.183273 47 H 3.465308 4.391185 6.574232 3.943024 5.961785 48 H 4.611167 3.470748 4.882389 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432217 0.000000 9 N 9.180692 11.266016 7.633308 0.000000 10 C 1.321701 1.358179 5.732460 9.951107 0.000000 11 C 2.203915 1.321597 5.668709 11.343284 2.086470 12 C 2.432577 3.602784 3.376640 10.052656 3.471741 13 C 3.301280 4.418383 2.972956 10.017342 4.295528 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940694 3.172762 10.364938 6.788753 16 C 4.705867 6.430172 1.304637 8.894602 5.979292 17 C 6.019010 8.034517 2.306626 7.760895 7.335297 18 C 5.233568 7.363960 1.378587 6.863107 6.539273 19 C 8.245633 10.389571 6.487468 1.163013 9.101162 20 C 5.623013 7.863531 2.462836 5.393642 6.844612 21 C 6.532183 8.787266 3.732538 4.832382 7.708862 22 C 7.258694 9.510343 4.877772 3.510083 8.326674 23 C 7.189273 9.399160 5.090238 2.592327 8.164237 24 C 6.370181 8.537826 4.251959 3.511639 7.347961 25 C 5.536023 7.732298 2.870938 4.834363 6.648160 26 C 4.037251 4.386133 4.430075 11.353620 4.670800 27 C 4.414883 4.498184 5.186820 11.521177 4.799501 28 C 5.503856 5.081559 6.536378 12.835307 5.652962 29 C 6.196282 5.542025 7.211426 13.926234 6.328018 30 C 5.934073 5.447011 6.692510 13.798061 6.230422 31 C 4.923370 4.889165 5.367316 12.578117 5.451628 32 H 2.100731 2.150797 6.350325 9.650691 1.081825 33 H 3.232730 2.148603 6.165634 12.289101 3.146427 34 H 3.241761 5.025677 1.920199 8.168919 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887757 8.923054 3.350449 7.716743 8.187719 37 H 6.896468 9.106717 4.073179 5.635865 8.097477 38 H 8.087403 10.319543 5.836200 3.491699 9.123147 39 H 6.634124 8.687593 4.891994 3.494971 7.491809 40 H 5.129388 7.219099 2.524412 5.648661 6.218996 41 H 4.202760 4.560323 4.929565 10.713067 4.599594 42 H 7.145102 6.270101 8.284602 14.927882 7.155437 43 H 6.730300 6.118322 7.453594 14.711013 6.999421 44 H 3.259957 3.959144 4.090248 10.984732 4.117629 45 H 2.517239 4.185974 2.765747 9.229142 3.746817 46 H 5.642991 6.971458 2.991174 9.638865 6.673583 47 H 6.639224 7.929341 3.469875 10.543113 7.748052 48 H 6.090166 6.953730 4.180072 11.327869 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212309 4.789184 4.818858 3.915598 4.673362 18 C 6.673989 4.387661 4.272270 3.671221 4.347378 19 C 10.380654 8.974899 8.933167 8.921608 9.263516 20 C 7.389530 5.369212 5.285664 4.934194 5.478726 21 C 8.377035 6.411815 6.530862 6.146938 6.769663 22 C 9.257470 7.492604 7.598031 7.345312 7.885370 23 C 9.261821 7.685199 7.633262 7.544547 7.934293 24 C 8.377625 6.841161 6.601972 6.599744 6.872354 25 C 7.400281 5.642014 5.346230 5.237602 5.562115 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738422 3.586334 2.534190 3.623005 3.665292 28 C 4.405990 4.728158 3.809514 4.770664 4.657434 29 C 4.714836 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399276 3.851600 4.424443 4.636971 31 C 3.686114 3.113826 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639458 33 H 1.081077 2.860789 3.591897 4.875291 5.920102 34 H 4.387218 2.659585 1.923776 2.478442 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130620 5.747294 5.878158 4.951790 5.672472 37 H 8.617678 6.563656 6.822155 6.313203 7.047744 38 H 10.093558 8.353487 8.559685 8.276409 8.864257 39 H 8.628681 7.298814 6.943592 7.075685 7.214166 40 H 6.852819 5.155133 4.629940 4.613452 4.790142 41 H 4.023689 3.825699 2.725092 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059784 43 H 5.028744 5.080240 4.700942 5.099462 5.349542 44 H 2.723949 1.091256 2.189299 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297918 6.766873 27 C 4.873190 7.238631 6.555017 10.530689 7.372204 28 C 6.128029 8.531623 7.907975 11.865742 8.752138 29 C 6.579245 8.992233 8.555867 12.917004 9.551131 30 C 5.874658 8.222253 7.968544 12.737742 9.099772 31 C 4.533177 6.860410 6.616168 11.497047 7.771502 32 H 6.762819 7.931664 7.047680 8.894255 7.142143 33 H 5.733411 7.629110 7.224375 11.296856 8.087429 34 H 2.433856 4.184537 3.169449 7.105950 3.781331 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034316 2.687010 4.593497 2.152080 41 H 4.889797 7.134986 6.275433 9.765562 6.905905 42 H 7.643511 10.058954 9.632283 13.934541 10.621399 43 H 6.520281 8.783564 8.671074 13.632543 9.877079 44 H 3.385062 5.144567 5.013272 9.890844 6.134807 45 H 2.553282 3.924045 3.538630 8.137550 4.485996 46 H 2.767200 4.798652 4.189571 8.574599 5.085538 47 H 2.690895 4.482729 4.394984 9.433020 5.580773 48 H 3.436289 5.707284 5.403940 10.242489 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081600 9.037363 7.929040 6.717924 27 C 8.704114 9.612668 9.368727 8.147027 7.061726 28 C 10.087423 10.996187 10.727836 9.484155 8.423183 29 C 10.850229 11.858674 11.716591 10.527373 9.385017 30 C 10.333484 11.441872 11.462635 10.367936 9.136653 31 C 8.979490 10.111666 10.193815 9.151516 7.888631 32 H 7.913712 8.364058 8.099018 7.338895 6.830142 33 H 9.102869 10.067577 10.128241 9.226209 8.169205 34 H 5.111066 6.005543 5.852686 4.735872 3.543509 35 H 6.804322 8.074475 8.403945 7.546634 6.171403 36 H 2.932414 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255294 9.049232 8.674145 7.400719 6.416713 42 H 11.927480 12.924907 12.753911 11.544070 10.423582 43 H 11.064543 12.225134 12.328829 11.279849 10.015882 44 H 7.099234 8.258188 8.572066 7.795143 6.558503 45 H 5.426101 6.528206 6.829025 6.110369 4.919292 46 H 6.442521 7.429532 7.308334 6.150647 4.920401 47 H 6.778745 7.934585 8.089214 7.123592 5.811786 48 H 7.832749 8.935561 8.935735 7.822558 6.540410 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641971 5.633953 6.461287 7.226140 7.233154 33 H 3.159579 3.675730 4.089455 4.089972 3.621214 34 H 3.196343 3.611276 4.996484 5.879399 5.636408 35 H 2.764714 4.042673 5.000778 5.057816 4.104748 36 H 7.302341 8.314803 9.602634 10.032606 9.217937 37 H 8.342176 9.147966 10.518381 11.167562 10.526380 38 H 10.059770 10.636401 12.022195 12.855329 12.392430 39 H 8.152420 8.185669 9.468501 10.604085 10.586477 40 H 5.899043 6.126385 7.465027 8.475719 8.319289 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990153 4.929830 4.987088 4.052826 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324068 3.654138 4.734221 5.439201 5.222371 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666692 3.192152 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490860 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012590 4.964661 0.000000 35 H 2.833295 7.123864 4.786843 3.481434 0.000000 36 H 7.858159 8.734138 8.552667 5.226871 5.206688 37 H 9.148972 8.367986 9.279029 5.639148 6.817557 38 H 11.046147 9.117416 10.907631 7.028888 8.943163 39 H 9.447338 7.395293 9.501462 5.023920 8.084840 40 H 7.130748 6.469627 7.582268 2.759461 5.630028 41 H 3.369485 5.291257 4.230544 3.170956 4.522797 42 H 3.390732 8.010132 4.857156 6.933383 6.064861 43 H 2.136296 8.022632 4.128647 6.557717 4.576864 44 H 2.807658 5.154800 2.684977 3.642344 2.563056 45 H 4.106987 4.595870 3.790688 2.555956 3.020456 46 H 4.248093 7.417254 6.255344 2.653778 3.062839 47 H 4.428316 8.595657 6.840215 3.884644 2.513980 48 H 3.064998 7.890092 5.743619 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313145 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809938 10.094668 7.337692 5.436651 42 H 11.095403 12.250692 13.926894 11.579338 9.494006 43 H 9.730044 11.174303 13.144506 11.550563 9.240095 44 H 6.035826 7.110395 9.065764 8.310231 6.115997 45 H 4.829710 5.526719 7.346545 6.682428 4.607637 46 H 5.809677 6.878672 8.454961 6.376963 4.040918 47 H 5.372872 6.965427 8.864077 7.541853 5.154617 48 H 6.703386 8.112801 9.924999 8.087713 5.702599 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987246 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494980 6.393854 6.057146 4.767436 4.407279 47 H 4.896818 6.873349 5.984929 4.911369 4.822661 48 H 3.556674 5.131636 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495657037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000003 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3555. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3555. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2818 2697. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 0.000000057 -0.000000090 2 9 0.000000206 0.000000713 0.000000357 3 9 0.000000115 0.000000789 0.000000180 4 8 -0.000000028 0.000000162 0.000000004 5 7 0.000000229 -0.000000056 0.000000505 6 7 0.000000158 -0.000000217 0.000000436 7 7 0.000000419 -0.000000061 0.000000755 8 7 0.000000002 -0.000000228 -0.000000155 9 7 -0.000000393 -0.000001473 -0.000000715 10 6 0.000000309 -0.000000258 0.000000592 11 6 0.000000289 0.000000113 0.000000665 12 6 0.000000202 0.000000181 0.000000302 13 6 0.000000058 0.000000217 0.000000144 14 6 -0.000000030 0.000000367 -0.000000053 15 6 -0.000000124 0.000000531 -0.000000249 16 6 -0.000000190 0.000000101 -0.000000109 17 6 -0.000000087 -0.000000283 -0.000000305 18 6 -0.000000143 -0.000000238 -0.000000244 19 6 -0.000000329 -0.000001326 -0.000000618 20 6 -0.000000230 -0.000000536 -0.000000413 21 6 -0.000000235 -0.000000788 -0.000000442 22 6 -0.000000397 -0.000000977 -0.000000431 23 6 -0.000000323 -0.000001013 -0.000000589 24 6 -0.000000263 -0.000000813 -0.000000633 25 6 -0.000000339 -0.000000520 -0.000000466 26 6 0.000000149 0.000000493 0.000000228 27 6 0.000000098 0.000000529 0.000000145 28 6 0.000000131 0.000000809 0.000000167 29 6 0.000000212 0.000000949 0.000000390 30 6 0.000000239 0.000000933 0.000000424 31 6 0.000000175 0.000000739 0.000000283 32 1 0.000000307 -0.000000462 0.000000622 33 1 0.000000364 0.000000311 0.000000745 34 1 -0.000000002 -0.000000052 -0.000000158 35 1 0.000000062 0.000000443 0.000000080 36 1 -0.000000164 -0.000000326 -0.000000312 37 1 -0.000000172 -0.000000800 -0.000000326 38 1 -0.000000291 -0.000001198 -0.000000481 39 1 -0.000000318 -0.000000807 -0.000000612 40 1 -0.000000224 -0.000000386 -0.000000433 41 1 0.000000050 0.000000370 0.000000057 42 1 0.000000249 0.000001143 0.000000418 43 1 0.000000315 0.000001079 0.000000513 44 1 0.000000246 0.000000208 0.000000505 45 1 0.000000155 -0.000000058 0.000000271 46 1 -0.000000152 0.000000389 -0.000000358 47 1 -0.000000164 0.000000550 -0.000000381 48 1 -0.000000080 0.000000701 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001473 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000038 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -2.82D-11 DEPred=-5.58D-12 R= 5.06D+00 Trust test= 5.06D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.46665416D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 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0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.664692D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964724 7.977454 6.695193 2 9 0 -2.003124 10.812781 2.790491 3 9 0 2.382330 9.359610 -0.049474 4 8 0 1.084524 8.430847 4.470814 5 7 0 1.112620 11.208229 5.094552 6 7 0 2.114133 10.936088 5.958477 7 7 0 2.699043 12.629212 4.575605 8 7 0 -0.487530 7.380561 6.491537 9 7 0 3.764029 4.202922 11.977360 10 6 0 3.038421 11.812918 5.606689 11 6 0 1.479362 12.215159 4.279703 12 6 0 -0.110883 10.438684 5.110350 13 6 0 -0.054232 9.196517 4.177880 14 6 0 -1.351270 8.341296 4.376553 15 6 0 -1.364438 7.115307 3.453920 16 6 0 -1.472847 7.893719 5.807506 17 6 0 -2.182973 7.278216 8.052153 18 6 0 -0.862872 7.032146 7.771470 19 6 0 2.980640 4.685594 11.266073 20 6 0 0.124823 6.437176 8.682566 21 6 0 -0.109525 6.367884 10.064134 22 6 0 0.820624 5.792445 10.914126 23 6 0 2.016766 5.277921 10.392554 24 6 0 2.266469 5.349285 9.015135 25 6 0 1.326692 5.924102 8.173678 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183166 9.291826 1.968383 28 6 0 1.294973 9.718858 0.653792 29 6 0 0.327564 10.500709 0.041346 30 6 0 -0.791196 10.863467 0.784801 31 6 0 -0.900686 10.436261 2.098352 32 1 0 3.989788 11.868458 6.118705 33 1 0 0.834742 12.611517 3.507632 34 1 0 0.911035 7.992838 5.326936 35 1 0 -2.211547 8.973731 4.140465 36 1 0 -2.733160 7.070286 8.958597 37 1 0 -1.019406 6.782774 10.485353 38 1 0 0.631873 5.746148 11.981244 39 1 0 3.191867 4.952055 8.611909 40 1 0 1.515563 5.972996 7.107185 41 1 0 1.958829 8.682236 2.414583 42 1 0 0.449148 10.815772 -0.988876 43 1 0 -1.580373 11.473022 0.358550 44 1 0 -0.939869 11.090004 4.828564 45 1 0 -0.258174 10.114519 6.141992 46 1 0 -0.481621 6.497546 3.633669 47 1 0 -2.257034 6.511275 3.636144 48 1 0 -1.367293 7.422580 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920412 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246253 4.793736 0.000000 5 N 5.442857 3.895245 5.611645 2.846697 0.000000 6 N 5.923771 5.196455 6.217129 3.090221 1.350354 7 N 7.629532 5.347563 5.672915 4.499324 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377567 9 N 9.350107 12.702317 13.158467 9.022380 10.172381 10 C 7.206481 5.860753 6.200109 4.067717 2.082461 11 C 6.598685 4.038827 5.264151 3.809651 1.346250 12 C 4.088250 3.016997 5.831320 2.422687 1.445478 13 C 4.036576 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008113 5.879323 2.439262 3.847802 15 C 3.716190 3.810429 5.599012 2.960091 5.057618 16 C 1.738016 4.231371 7.163479 2.935200 4.263674 17 C 1.715054 6.341182 9.529457 4.983080 5.920586 18 C 2.543572 6.356376 8.781547 4.079589 5.339300 19 C 8.190033 11.585155 12.257488 7.987348 9.171801 20 C 3.983391 7.641376 9.480795 4.757584 6.050829 21 C 4.700280 8.732051 10.837196 6.080033 7.044098 22 C 6.074744 9.958452 11.634609 6.967574 7.955088 23 C 6.765589 10.226708 11.217387 6.773258 8.003428 24 C 6.297204 9.318015 9.912783 5.616393 7.143498 25 C 4.981809 7.997847 8.974258 4.478127 6.119546 26 C 5.266010 2.375624 3.626511 2.358305 3.022818 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162536 30 C 6.927195 2.343956 3.609552 4.798193 4.724122 31 C 5.606865 1.355061 4.068234 3.686640 3.691415 32 H 7.989837 6.935882 6.850158 4.793044 3.124563 33 H 6.787564 3.435582 5.061910 4.297454 2.136527 34 H 4.110216 4.783091 5.739212 0.977188 3.230074 35 H 2.843674 2.290845 6.229622 3.356775 4.117444 36 H 2.449403 7.251535 10.609174 6.046986 6.844226 37 H 4.424572 8.741828 11.366374 6.581591 7.293210 38 H 6.771748 10.820532 12.683035 7.988683 8.802952 39 H 7.122532 9.758328 9.751997 5.804443 7.472268 40 H 4.925501 7.378246 7.964810 3.630052 5.623230 41 H 6.562143 4.514155 2.590321 2.248487 3.778749 42 H 8.874430 4.505248 2.596166 5.991643 6.132072 43 H 7.368071 2.555185 4.509546 5.767774 5.454542 44 H 4.155997 2.315406 6.150327 3.361141 2.073026 45 H 3.492634 3.842523 6.773212 2.725880 2.042647 46 H 4.210565 4.652652 5.473497 2.625125 5.183273 47 H 3.465298 4.391190 6.574228 3.943024 5.961786 48 H 4.611162 3.470751 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432215 0.000000 9 N 9.180667 11.265990 7.633309 0.000000 10 C 1.321701 1.358178 5.732458 9.951080 0.000000 11 C 2.203915 1.321597 5.668706 11.343261 2.086470 12 C 2.432576 3.602784 3.376635 10.052637 3.471741 13 C 3.301279 4.418382 2.972954 10.017335 4.295527 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742094 6.940692 3.172766 10.364951 6.788751 16 C 4.705872 6.430175 1.304637 8.894602 5.979296 17 C 6.019022 8.034527 2.306626 7.760897 7.335310 18 C 5.233571 7.363962 1.378587 6.863107 6.539276 19 C 8.245611 10.389549 6.487468 1.163013 9.101138 20 C 5.623008 7.863526 2.462835 5.393643 6.844608 21 C 6.532195 8.787277 3.732539 4.832382 7.708876 22 C 7.258698 9.510347 4.877773 3.510084 8.326680 23 C 7.189254 9.399143 5.090238 2.592328 8.164219 24 C 6.370144 8.537792 4.251957 3.511639 7.347922 25 C 5.535990 7.732268 2.870936 4.834363 6.648127 26 C 4.037247 4.386128 4.430074 11.353614 4.670795 27 C 4.414878 4.498182 5.186818 11.521173 4.799495 28 C 5.503849 5.081554 6.536377 12.835302 5.652954 29 C 6.196275 5.542016 7.211426 13.926228 6.328008 30 C 5.934066 5.447001 6.692510 13.798055 6.230412 31 C 4.923365 4.889157 5.367315 12.578111 5.451621 32 H 2.100731 2.150797 6.350324 9.650661 1.081825 33 H 3.232730 2.148603 6.165630 12.289080 3.146427 34 H 3.241761 5.025678 1.920199 8.168915 4.381443 35 H 5.086012 6.137245 3.322344 10.949204 6.145971 36 H 6.887771 8.923066 3.350449 7.716746 8.187734 37 H 6.896498 9.106746 4.073181 5.635865 8.097509 38 H 8.087416 10.319557 5.836202 3.491699 9.123164 39 H 6.634069 8.687542 4.891992 3.494972 7.491751 40 H 5.129337 7.219053 2.524409 5.648661 6.218944 41 H 4.202756 4.560324 4.929563 10.713063 4.599590 42 H 7.145094 6.270091 8.284602 14.927877 7.155426 43 H 6.730293 6.118310 7.453595 14.711007 6.999410 44 H 3.259957 3.959145 4.090240 10.984710 4.117629 45 H 2.517239 4.185974 2.765740 9.229118 3.746818 46 H 5.642990 6.971456 2.991180 9.638881 6.673581 47 H 6.639224 7.929340 3.469880 10.543130 7.748051 48 H 6.090164 6.953726 4.180076 11.327881 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452025 2.969482 2.522981 1.504239 2.481340 17 C 7.212315 4.789188 4.818859 3.915598 4.673359 18 C 6.673989 4.387658 4.272269 3.671221 4.347381 19 C 10.380634 8.974881 8.933161 8.921608 9.263528 20 C 7.389524 5.369204 5.285661 4.934194 5.478732 21 C 8.377042 6.411817 6.530865 6.146939 6.769666 22 C 9.257471 7.492601 7.598032 7.345314 7.885375 23 C 9.261805 7.685184 7.633256 7.544548 7.934304 24 C 8.377595 6.841136 6.601961 6.599744 6.872368 25 C 7.400254 5.641990 5.346219 5.237602 5.562128 26 C 3.316565 2.517996 1.524988 2.537873 2.998596 27 C 3.738424 3.586335 2.534189 3.623003 3.665289 28 C 4.405990 4.728159 3.809514 4.770663 4.657431 29 C 4.714832 5.088308 4.354032 5.125969 5.096025 30 C 4.381421 4.399277 3.851600 4.424445 4.636972 31 C 3.686108 3.113827 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221127 6.633466 7.639455 33 H 1.081077 2.860789 3.591898 4.875290 5.920102 34 H 4.387219 2.659585 1.923776 2.478443 3.075066 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130628 5.747299 5.878160 4.951789 5.672469 37 H 8.617700 6.563669 6.822164 6.313206 7.047743 38 H 10.093567 8.353489 8.559689 8.276411 8.864261 39 H 8.628637 7.298780 6.943575 7.075684 7.214183 40 H 6.852778 5.155099 4.629921 4.613451 4.790159 41 H 4.023693 3.825700 2.725091 3.862942 3.818323 42 H 5.547752 6.136480 5.437900 6.176760 6.059784 43 H 5.028736 5.080241 4.700942 5.099464 5.349544 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730560 4.176701 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801318 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248259 5.758514 10.297913 6.766871 27 C 4.873189 7.238631 6.555016 10.530685 7.372202 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579246 8.992234 8.555867 12.916999 9.551130 30 C 5.874659 8.222255 7.968544 12.737737 9.099771 31 C 4.533179 6.860412 6.616168 11.497042 7.771500 32 H 6.762824 7.931679 7.047685 8.894230 7.142140 33 H 5.733411 7.629114 7.224374 11.296838 8.087423 34 H 2.433858 4.184540 3.169451 7.105946 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829292 2.742228 2.729808 4.583454 2.163039 38 H 6.867091 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782715 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275431 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520283 8.783567 8.671076 13.632537 9.877078 44 H 3.385061 5.144567 5.013266 9.890823 6.134795 45 H 2.553286 3.924052 3.538627 8.137527 4.485984 46 H 2.767200 4.798650 4.189575 8.574615 5.085546 47 H 2.690894 4.482725 4.394987 9.433036 5.580780 48 H 3.436289 5.707282 5.403943 10.242500 6.526977 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081601 9.037359 7.929031 6.717915 27 C 8.704118 9.612670 9.368723 8.147017 7.061717 28 C 10.087427 10.996190 10.727833 9.484147 8.423174 29 C 10.850233 11.858676 11.716587 10.527365 9.385010 30 C 10.333487 11.441873 11.462630 10.367928 9.136645 31 C 8.979493 10.111667 10.193811 9.151507 7.888623 32 H 7.913729 8.364066 8.098999 7.338853 6.830107 33 H 9.102874 10.067576 10.128226 9.226183 8.169181 34 H 5.111072 6.005547 5.852683 4.735862 3.543498 35 H 6.804321 8.074474 8.403943 7.546632 6.171400 36 H 2.932411 4.252805 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255298 9.049234 8.674142 7.400709 6.416703 42 H 11.927483 12.924909 12.753908 11.544063 10.423575 43 H 11.064546 12.225135 12.328825 11.279841 10.015875 44 H 7.099231 8.258180 8.572047 7.795116 6.558478 45 H 5.426101 6.528200 6.829005 6.110338 4.919262 46 H 6.442526 7.429540 7.308348 6.150665 4.920418 47 H 6.778747 7.934590 8.089228 7.123612 5.811805 48 H 7.832752 8.935567 8.935746 7.822571 6.540421 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641964 5.633945 6.461275 7.226127 7.233143 33 H 3.159580 3.675736 4.089461 4.089973 3.621210 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104751 36 H 7.302342 8.314802 9.602634 10.032606 9.217939 37 H 8.342185 9.147974 10.518390 11.167571 10.526388 38 H 10.059775 10.636406 12.022200 12.855334 12.392434 39 H 8.152405 8.185654 9.468488 10.604072 10.586464 40 H 5.899028 6.126369 7.465013 8.475706 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990158 4.929836 4.987094 4.052832 45 H 3.462661 4.491469 5.717443 6.140856 5.435488 46 H 3.324067 3.654134 4.734217 5.439198 5.222371 47 H 4.008189 4.727352 5.639128 5.959722 5.405590 48 H 2.666691 3.192150 3.927894 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490852 0.000000 33 H 3.119217 4.162229 0.000000 34 H 4.435809 5.012589 4.964663 0.000000 35 H 2.833297 7.123864 4.786840 3.481435 0.000000 36 H 7.858162 8.734156 8.552671 5.226875 5.206687 37 H 9.148980 8.368024 9.279046 5.639160 6.817558 38 H 11.046151 9.117436 10.907637 7.028895 8.943162 39 H 9.447324 7.395227 9.501423 5.023903 8.084837 40 H 7.130736 6.469572 7.582233 2.759438 5.630025 41 H 3.369485 5.291250 4.230553 3.170953 4.522795 42 H 3.390732 8.010118 4.857156 6.933382 6.064862 43 H 2.136296 8.022621 4.128640 6.557717 4.576867 44 H 2.807663 5.154801 2.684978 3.642343 2.563056 45 H 4.106989 4.595870 3.790688 2.555953 3.020460 46 H 4.248093 7.417251 6.255345 2.653779 3.062839 47 H 4.428318 8.595656 6.840215 3.884645 2.513980 48 H 3.064999 7.890088 5.743618 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305412 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212020 8.809947 10.094673 7.337676 5.436633 42 H 11.095404 12.250700 13.926898 11.579325 9.493994 43 H 9.730047 11.174312 13.144509 11.550551 9.240085 44 H 6.035826 7.110402 9.065760 8.310197 6.115965 45 H 4.829718 5.526734 7.346544 6.682388 4.607597 46 H 5.809674 6.878673 8.454967 6.376985 4.040941 47 H 5.372867 6.965422 8.864079 7.541878 5.154644 48 H 6.703383 8.112801 9.925003 8.087729 5.702615 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987252 4.531884 0.000000 45 H 4.567288 7.200093 6.086209 1.772392 0.000000 46 H 3.494974 6.393852 6.057147 4.767436 4.407279 47 H 4.896813 6.873349 5.984933 4.911369 4.822663 48 H 3.556670 5.131635 4.543203 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499230556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000002 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3128 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3145 1504. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000083 -0.000000156 2 9 0.000000241 0.000000657 0.000000423 3 9 0.000000113 0.000000813 0.000000147 4 8 0.000000032 0.000000050 -0.000000026 5 7 0.000000238 0.000000050 0.000000442 6 7 0.000000277 -0.000000284 0.000000465 7 7 0.000000318 -0.000000056 0.000000755 8 7 -0.000000209 0.000000014 -0.000000300 9 7 -0.000000493 -0.000001447 -0.000000801 10 6 0.000000273 -0.000000257 0.000000603 11 6 0.000000407 0.000000114 0.000000682 12 6 0.000000132 0.000000012 0.000000378 13 6 0.000000068 0.000000317 0.000000094 14 6 0.000000008 0.000000323 -0.000000016 15 6 -0.000000094 0.000000488 -0.000000275 16 6 0.000000067 0.000000090 -0.000000128 17 6 -0.000000183 -0.000000192 -0.000000180 18 6 -0.000000170 -0.000000377 -0.000000281 19 6 -0.000000349 -0.000001272 -0.000000633 20 6 -0.000000183 -0.000000579 -0.000000322 21 6 -0.000000222 -0.000000771 -0.000000353 22 6 -0.000000205 -0.000001040 -0.000000529 23 6 -0.000000363 -0.000001021 -0.000000586 24 6 -0.000000342 -0.000000798 -0.000000509 25 6 -0.000000175 -0.000000618 -0.000000451 26 6 0.000000087 0.000000535 0.000000170 27 6 0.000000087 0.000000567 0.000000140 28 6 0.000000153 0.000000735 0.000000274 29 6 0.000000209 0.000000989 0.000000317 30 6 0.000000243 0.000000933 0.000000400 31 6 0.000000215 0.000000683 0.000000380 32 1 0.000000278 -0.000000426 0.000000626 33 1 0.000000383 0.000000297 0.000000715 34 1 -0.000000090 0.000000002 -0.000000026 35 1 0.000000038 0.000000477 0.000000041 36 1 -0.000000139 -0.000000377 -0.000000255 37 1 -0.000000202 -0.000000758 -0.000000318 38 1 -0.000000290 -0.000001189 -0.000000491 39 1 -0.000000348 -0.000000830 -0.000000617 40 1 -0.000000252 -0.000000410 -0.000000460 41 1 0.000000029 0.000000425 0.000000022 42 1 0.000000251 0.000001138 0.000000404 43 1 0.000000286 0.000001080 0.000000513 44 1 0.000000222 0.000000246 0.000000393 45 1 0.000000119 -0.000000081 0.000000289 46 1 -0.000000184 0.000000407 -0.000000378 47 1 -0.000000168 0.000000562 -0.000000374 48 1 -0.000000072 0.000000692 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000464 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 0.000000035 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -1.32D-11 DEPred=-5.66D-12 R= 2.33D+00 Trust test= 2.33D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.09999609D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 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A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26630 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 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-1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36133 D64 -0.80827 -0.00000 0.00000 -0.00001 -0.00001 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77116 D66 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0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.731449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964718 7.977467 6.695198 2 9 0 -2.003128 10.812769 2.790484 3 9 0 2.382337 9.359616 -0.049471 4 8 0 1.084528 8.430855 4.470818 5 7 0 1.112613 11.208237 5.094551 6 7 0 2.114122 10.936103 5.958483 7 7 0 2.699034 12.629224 4.575609 8 7 0 -0.487527 7.380562 6.491538 9 7 0 3.764021 4.202893 11.977353 10 6 0 3.038409 11.812935 5.606698 11 6 0 1.479357 12.215166 4.279700 12 6 0 -0.110889 10.438690 5.110345 13 6 0 -0.054231 9.196520 4.177880 14 6 0 -1.351266 8.341295 4.376553 15 6 0 -1.364429 7.115303 3.453924 16 6 0 -1.472843 7.893722 5.807508 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980634 4.685572 11.266068 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109514 6.367900 10.064137 22 6 0 0.820633 5.792455 10.914128 23 6 0 2.016763 5.277907 10.392551 24 6 0 2.266457 5.349255 9.015129 25 6 0 1.326683 5.924080 8.173674 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183171 9.291830 1.968384 28 6 0 1.294977 9.718860 0.653792 29 6 0 0.327564 10.500704 0.041343 30 6 0 -0.791199 10.863457 0.784795 31 6 0 -0.900688 10.436254 2.098348 32 1 0 3.989773 11.868481 6.118719 33 1 0 0.834740 12.611518 3.507624 34 1 0 0.911038 7.992847 5.326941 35 1 0 -2.211545 8.973727 4.140462 36 1 0 -2.733152 7.070301 8.958604 37 1 0 -1.019384 6.782809 10.485359 38 1 0 0.631890 5.746170 11.981247 39 1 0 3.191846 4.952006 8.611900 40 1 0 1.515546 5.972961 7.107179 41 1 0 1.958837 8.682246 2.414586 42 1 0 0.449148 10.815765 -0.988880 43 1 0 -1.580379 11.473007 0.358543 44 1 0 -0.939874 11.090007 4.828553 45 1 0 -0.258184 10.114528 6.141988 46 1 0 -0.481610 6.497545 3.633677 47 1 0 -2.257023 6.511270 3.636148 48 1 0 -1.367282 7.422573 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246252 4.793738 0.000000 5 N 5.442846 3.895248 5.611645 2.846696 0.000000 6 N 5.923756 5.196458 6.217135 3.090223 1.350354 7 N 7.629521 5.347570 5.672918 4.499324 2.192085 8 N 2.556217 5.270189 7.411989 2.767269 4.377570 9 N 9.350106 12.702324 13.158470 9.022384 10.172402 10 C 7.206467 5.860758 6.200118 4.067719 2.082461 11 C 6.598676 4.038834 5.264149 3.809649 1.346250 12 C 4.088241 3.016996 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879325 2.439262 3.847801 15 C 3.716196 3.810426 5.599015 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935199 4.263672 17 C 1.715054 6.341178 9.529458 4.983078 5.920579 18 C 2.543572 6.356375 8.781549 4.079588 5.339299 19 C 8.190032 11.585161 12.257491 7.987351 9.171820 20 C 3.983391 7.641377 9.480797 4.757584 6.050835 21 C 4.700281 8.732048 10.837193 6.080027 7.044092 22 C 6.074745 9.958452 11.634606 6.967570 7.955088 23 C 6.765589 10.226712 11.217389 6.773261 8.003443 24 C 6.297203 9.318023 9.912790 5.616403 7.143526 25 C 4.981808 7.997854 8.974266 4.478136 6.119571 26 C 5.266008 2.375623 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033972 4.687413 29 C 7.840894 3.617635 2.352110 4.947476 5.162539 30 C 6.927192 2.343956 3.609552 4.798194 4.724126 31 C 5.606861 1.355061 4.068234 3.686641 3.691418 32 H 7.989822 6.935888 6.850170 4.793047 3.124563 33 H 6.787558 3.435591 5.061902 4.297450 2.136527 34 H 4.110212 4.783089 5.739215 0.977188 3.230073 35 H 2.843674 2.290841 6.229623 3.356775 4.117444 36 H 2.449404 7.251531 10.609176 6.046983 6.844218 37 H 4.424573 8.741821 11.366367 6.581580 7.293191 38 H 6.771749 10.820530 12.683030 7.988677 8.802946 39 H 7.122530 9.758339 9.752010 5.804459 7.472307 40 H 4.925498 7.378256 7.964823 3.630071 5.623268 41 H 6.562144 4.514155 2.590321 2.248489 3.778748 42 H 8.874428 4.505248 2.596165 5.991645 6.132076 43 H 7.368066 2.555185 4.509546 5.767775 5.454547 44 H 4.155991 2.315403 6.150322 3.361141 2.073026 45 H 3.492620 3.842519 6.773213 2.725883 2.042647 46 H 4.210570 4.652650 5.473502 2.625125 5.183273 47 H 3.465307 4.391186 6.574232 3.943024 5.961785 48 H 4.611167 3.470749 4.882389 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432217 0.000000 9 N 9.180690 11.266014 7.633309 0.000000 10 C 1.321701 1.358178 5.732460 9.951105 0.000000 11 C 2.203915 1.321597 5.668708 11.343282 2.086470 12 C 2.432577 3.602784 3.376640 10.052655 3.471741 13 C 3.301280 4.418383 2.972956 10.017342 4.295528 14 C 4.609170 5.901770 2.478349 10.053094 5.730164 15 C 5.742094 6.940694 3.172762 10.364939 6.788752 16 C 4.705868 6.430172 1.304637 8.894602 5.979292 17 C 6.019011 8.034518 2.306626 7.760896 7.335298 18 C 5.233568 7.363960 1.378587 6.863107 6.539273 19 C 8.245631 10.389569 6.487468 1.163013 9.101159 20 C 5.623013 7.863530 2.462836 5.393642 6.844612 21 C 6.532184 8.787267 3.732538 4.832382 7.708863 22 C 7.258694 9.510343 4.877773 3.510083 8.326675 23 C 7.189271 9.399158 5.090238 2.592328 8.164235 24 C 6.370178 8.537823 4.251958 3.511639 7.347957 25 C 5.536020 7.732295 2.870937 4.834363 6.648157 26 C 4.037251 4.386132 4.430075 11.353620 4.670800 27 C 4.414883 4.498184 5.186820 11.521177 4.799500 28 C 5.503855 5.081559 6.536378 12.835306 5.652962 29 C 6.196282 5.542025 7.211426 13.926233 6.328017 30 C 5.934072 5.447011 6.692510 13.798061 6.230421 31 C 4.923370 4.889165 5.367315 12.578117 5.451628 32 H 2.100731 2.150797 6.350325 9.650688 1.081825 33 H 3.232730 2.148603 6.165633 12.289099 3.146427 34 H 3.241761 5.025677 1.920199 8.168919 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887758 8.923055 3.350449 7.716744 8.187720 37 H 6.896471 9.106720 4.073179 5.635865 8.097480 38 H 8.087404 10.319545 5.836200 3.491699 9.123149 39 H 6.634118 8.687588 4.891994 3.494971 7.491804 40 H 5.129383 7.219095 2.524412 5.648661 6.218991 41 H 4.202760 4.560323 4.929565 10.713067 4.599594 42 H 7.145101 6.270100 8.284602 14.927881 7.155436 43 H 6.730300 6.118322 7.453594 14.711013 6.999420 44 H 3.259957 3.959144 4.090247 10.984731 4.117629 45 H 2.517239 4.185974 2.765746 9.229140 3.746817 46 H 5.642991 6.971458 2.991175 9.638866 6.673583 47 H 6.639224 7.929341 3.469875 10.543114 7.748052 48 H 6.090166 6.953729 4.180072 11.327870 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212309 4.789184 4.818858 3.915598 4.673362 18 C 6.673989 4.387661 4.272270 3.671221 4.347378 19 C 10.380653 8.974898 8.933167 8.921608 9.263517 20 C 7.389530 5.369212 5.285664 4.934194 5.478726 21 C 8.377036 6.411816 6.530863 6.146938 6.769663 22 C 9.257471 7.492604 7.598031 7.345312 7.885370 23 C 9.261820 7.685198 7.633261 7.544547 7.934294 24 C 8.377622 6.841159 6.601971 6.599744 6.872355 25 C 7.400278 5.642012 5.346229 5.237602 5.562117 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738422 3.586334 2.534190 3.623005 3.665291 28 C 4.405990 4.728158 3.809514 4.770664 4.657433 29 C 4.714836 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399276 3.851600 4.424443 4.636971 31 C 3.686114 3.113827 2.564738 3.127634 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591897 4.875291 5.920102 34 H 4.387218 2.659585 1.923776 2.478442 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130621 5.747295 5.878159 4.951790 5.672471 37 H 8.617680 6.563657 6.822156 6.313203 7.047743 38 H 10.093559 8.353487 8.559686 8.276410 8.864257 39 H 8.628677 7.298811 6.943591 7.075685 7.214167 40 H 6.852814 5.155130 4.629938 4.613452 4.790143 41 H 4.023689 3.825699 2.725092 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059784 43 H 5.028743 5.080240 4.700942 5.099462 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297917 6.766873 27 C 4.873190 7.238631 6.555017 10.530689 7.372204 28 C 6.128029 8.531623 7.907975 11.865742 8.752138 29 C 6.579245 8.992234 8.555867 12.917003 9.551131 30 C 5.874658 8.222253 7.968544 12.737742 9.099772 31 C 4.533177 6.860410 6.616168 11.497047 7.771502 32 H 6.762819 7.931665 7.047680 8.894253 7.142142 33 H 5.733411 7.629110 7.224375 11.296855 8.087429 34 H 2.433856 4.184538 3.169449 7.105950 3.781331 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607472 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034316 2.687010 4.593497 2.152080 41 H 4.889796 7.134986 6.275433 9.765562 6.905904 42 H 7.643511 10.058954 9.632283 13.934541 10.621398 43 H 6.520281 8.783564 8.671075 13.632542 9.877079 44 H 3.385062 5.144567 5.013272 9.890843 6.134806 45 H 2.553282 3.924046 3.538630 8.137549 4.485995 46 H 2.767200 4.798652 4.189572 8.574601 5.085538 47 H 2.690895 4.482728 4.394984 9.433021 5.580773 48 H 3.436289 5.707284 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039563 9.081600 9.037363 7.929039 6.717923 27 C 8.704114 9.612668 9.368726 8.147026 7.061725 28 C 10.087423 10.996188 10.727836 9.484154 8.423182 29 C 10.850230 11.858675 11.716590 10.527372 9.385016 30 C 10.333485 11.441872 11.462634 10.367935 9.136652 31 C 8.979491 10.111666 10.193815 9.151515 7.888630 32 H 7.913713 8.364059 8.099016 7.338890 6.830139 33 H 9.102870 10.067577 10.128240 9.226207 8.169202 34 H 5.111067 6.005544 5.852686 4.735871 3.543508 35 H 6.804322 8.074475 8.403945 7.546634 6.171402 36 H 2.932414 4.252805 5.275469 5.287844 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255295 9.049232 8.674145 7.400718 6.416712 42 H 11.927480 12.924908 12.753911 11.544070 10.423582 43 H 11.064543 12.225134 12.328828 11.279848 10.015882 44 H 7.099235 8.258188 8.572064 7.795141 6.558501 45 H 5.426101 6.528206 6.829024 6.110366 4.919290 46 H 6.442521 7.429533 7.308335 6.150648 4.920403 47 H 6.778745 7.934585 8.089215 7.123593 5.811788 48 H 7.832749 8.935561 8.935736 7.822559 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641970 5.633953 6.461286 7.226139 7.233153 33 H 3.159579 3.675730 4.089455 4.089972 3.621214 34 H 3.196342 3.611276 4.996484 5.879399 5.636408 35 H 2.764714 4.042673 5.000778 5.057816 4.104748 36 H 7.302341 8.314803 9.602634 10.032606 9.217937 37 H 8.342177 9.147967 10.518382 11.167563 10.526381 38 H 10.059771 10.636402 12.022196 12.855330 12.392431 39 H 8.152419 8.185668 9.468500 10.604084 10.586476 40 H 5.899042 6.126383 7.465026 8.475717 8.319288 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740683 3.990153 4.929831 4.987088 4.052827 45 H 3.462660 4.491470 5.717443 6.140855 5.435487 46 H 3.324068 3.654138 4.734221 5.439200 5.222371 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666692 3.192152 3.927896 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490860 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012590 4.964661 0.000000 35 H 2.833295 7.123864 4.786843 3.481434 0.000000 36 H 7.858160 8.734139 8.552667 5.226872 5.206688 37 H 9.148973 8.367990 9.279030 5.639149 6.817557 38 H 11.046148 9.117417 10.907632 7.028888 8.943163 39 H 9.447337 7.395286 9.501458 5.023918 8.084839 40 H 7.130747 6.469621 7.582264 2.759459 5.630027 41 H 3.369485 5.291256 4.230544 3.170956 4.522797 42 H 3.390732 8.010131 4.857156 6.933383 6.064861 43 H 2.136296 8.022632 4.128646 6.557717 4.576864 44 H 2.807658 5.154800 2.684977 3.642344 2.563056 45 H 4.106987 4.595870 3.790688 2.555956 3.020456 46 H 4.248093 7.417254 6.255344 2.653779 3.062839 47 H 4.428316 8.595657 6.840215 3.884644 2.513980 48 H 3.064998 7.890092 5.743619 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313144 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301824 4.959450 4.305411 0.000000 40 H 4.762706 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809939 10.094668 7.337691 5.436649 42 H 11.095403 12.250693 13.926894 11.579337 9.494004 43 H 9.730044 11.174304 13.144506 11.550562 9.240094 44 H 6.035827 7.110396 9.065764 8.310228 6.115994 45 H 4.829711 5.526721 7.346545 6.682425 4.607633 46 H 5.809676 6.878672 8.454962 6.376965 4.040920 47 H 5.372871 6.965427 8.864077 7.541855 5.154619 48 H 6.703385 8.112801 9.924999 8.087714 5.702600 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987246 4.531879 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494980 6.393854 6.057146 4.767436 4.407279 47 H 4.896818 6.873349 5.984930 4.911369 4.822661 48 H 3.556674 5.131636 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495858416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000002 0.000007 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1614 1398. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1614 1398. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 0.000000067 -0.000000069 2 9 0.000000184 0.000000716 0.000000377 3 9 0.000000099 0.000000794 0.000000194 4 8 -0.000000018 0.000000160 -0.000000001 5 7 0.000000291 -0.000000078 0.000000563 6 7 0.000000114 -0.000000192 0.000000374 7 7 0.000000459 -0.000000017 0.000000738 8 7 -0.000000009 -0.000000250 -0.000000069 9 7 -0.000000341 -0.000001505 -0.000000668 10 6 0.000000293 -0.000000306 0.000000636 11 6 0.000000223 0.000000072 0.000000662 12 6 0.000000240 0.000000212 0.000000314 13 6 0.000000061 0.000000206 0.000000163 14 6 -0.000000017 0.000000370 -0.000000102 15 6 -0.000000126 0.000000530 -0.000000252 16 6 -0.000000129 0.000000087 -0.000000097 17 6 -0.000000048 -0.000000293 -0.000000293 18 6 -0.000000141 -0.000000216 -0.000000328 19 6 -0.000000557 -0.000001185 -0.000000825 20 6 -0.000000241 -0.000000536 -0.000000405 21 6 -0.000000223 -0.000000792 -0.000000433 22 6 -0.000000287 -0.000001025 -0.000000464 23 6 -0.000000233 -0.000001072 -0.000000504 24 6 -0.000000276 -0.000000824 -0.000000513 25 6 -0.000000325 -0.000000529 -0.000000460 26 6 0.000000124 0.000000492 0.000000255 27 6 0.000000137 0.000000518 0.000000118 28 6 0.000000123 0.000000824 0.000000137 29 6 0.000000209 0.000000945 0.000000414 30 6 0.000000268 0.000000925 0.000000403 31 6 0.000000172 0.000000753 0.000000237 32 1 0.000000313 -0.000000452 0.000000620 33 1 0.000000365 0.000000320 0.000000733 34 1 -0.000000015 -0.000000055 -0.000000149 35 1 0.000000049 0.000000456 0.000000077 36 1 -0.000000161 -0.000000324 -0.000000321 37 1 -0.000000175 -0.000000794 -0.000000324 38 1 -0.000000300 -0.000001187 -0.000000507 39 1 -0.000000346 -0.000000798 -0.000000620 40 1 -0.000000227 -0.000000389 -0.000000431 41 1 0.000000048 0.000000370 0.000000065 42 1 0.000000248 0.000001139 0.000000427 43 1 0.000000314 0.000001075 0.000000519 44 1 0.000000230 0.000000210 0.000000493 45 1 0.000000149 -0.000000062 0.000000267 46 1 -0.000000146 0.000000388 -0.000000354 47 1 -0.000000169 0.000000550 -0.000000378 48 1 -0.000000080 0.000000705 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000037 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 7.28D-12 DEPred=-4.73D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.91695502D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00000 0.00000 -1.56632 D15 2.57044 0.00000 0.00000 0.00000 0.00000 2.57044 D16 0.53113 0.00000 0.00000 0.00000 0.00000 0.53114 D17 1.54006 0.00000 0.00000 0.00000 0.00000 1.54006 D18 -0.60637 -0.00000 0.00000 -0.00000 -0.00000 -0.60637 D19 -2.64567 -0.00000 0.00000 -0.00000 -0.00000 -2.64567 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 -0.00000 0.00000 0.00000 0.00000 0.91814 D31 3.03379 -0.00000 0.00000 0.00000 0.00000 3.03379 D32 -1.13545 0.00000 0.00000 0.00000 0.00000 -1.13545 D33 3.04830 -0.00000 0.00000 0.00000 0.00000 3.04831 D34 -1.11923 -0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 0.00000 0.00000 0.00000 0.00000 0.99472 D36 -1.14767 -0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08192 0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 -0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36133 0.00000 0.00000 0.00001 0.00001 2.36133 D64 -0.80828 0.00000 0.00000 0.00001 0.00001 -0.80828 D65 -1.77116 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34241 0.00000 0.00000 0.00001 0.00001 1.34242 D67 0.30103 0.00000 0.00000 0.00001 0.00001 0.30104 D68 -2.86858 0.00000 0.00000 0.00001 0.00001 -2.86857 D69 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 0.00000 0.00000 0.00000 0.00000 3.10316 D72 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D73 2.86904 0.00000 0.00000 0.00001 0.00001 2.86905 D74 -0.27415 0.00000 0.00000 0.00001 0.00001 -0.27414 D75 -0.28887 0.00000 0.00000 0.00001 0.00001 -0.28886 D76 2.85113 0.00000 0.00000 0.00001 0.00001 2.85114 D77 3.12941 0.00000 0.00000 0.00000 0.00000 3.12941 D78 -0.03135 0.00000 0.00000 0.00000 0.00000 -0.03135 D79 -0.01061 0.00000 0.00000 0.00000 0.00000 -0.01061 D80 3.11182 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D82 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D83 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11634 0.00000 0.00000 -0.00000 -0.00000 -3.11634 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 -0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.782511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964723 7.977455 6.695194 2 9 0 -2.003125 10.812779 2.790489 3 9 0 2.382331 9.359611 -0.049473 4 8 0 1.084524 8.430848 4.470815 5 7 0 1.112619 11.208229 5.094552 6 7 0 2.114131 10.936089 5.958479 7 7 0 2.699042 12.629213 4.575607 8 7 0 -0.487530 7.380561 6.491537 9 7 0 3.764029 4.202920 11.977359 10 6 0 3.038419 11.812919 5.606691 11 6 0 1.479362 12.215160 4.279703 12 6 0 -0.110884 10.438685 5.110349 13 6 0 -0.054232 9.196518 4.177880 14 6 0 -1.351270 8.341296 4.376553 15 6 0 -1.364438 7.115306 3.453920 16 6 0 -1.472847 7.893719 5.807506 17 6 0 -2.182972 7.278217 8.052154 18 6 0 -0.862872 7.032147 7.771470 19 6 0 2.980640 4.685592 11.266072 20 6 0 0.124824 6.437177 8.682566 21 6 0 -0.109524 6.367886 10.064134 22 6 0 0.820625 5.792447 10.914126 23 6 0 2.016766 5.277920 10.392553 24 6 0 2.266468 5.349282 9.015134 25 6 0 1.326691 5.924099 8.173677 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183166 9.291826 1.968383 28 6 0 1.294974 9.718859 0.653792 29 6 0 0.327564 10.500708 0.041346 30 6 0 -0.791196 10.863466 0.784800 31 6 0 -0.900686 10.436260 2.098352 32 1 0 3.989786 11.868459 6.118708 33 1 0 0.834743 12.611517 3.507632 34 1 0 0.911035 7.992839 5.326937 35 1 0 -2.211547 8.973731 4.140464 36 1 0 -2.733159 7.070287 8.958598 37 1 0 -1.019402 6.782779 10.485354 38 1 0 0.631876 5.746152 11.981244 39 1 0 3.191864 4.952049 8.611908 40 1 0 1.515561 5.972992 7.107184 41 1 0 1.958830 8.682237 2.414583 42 1 0 0.449149 10.815771 -0.988877 43 1 0 -1.580373 11.473020 0.358549 44 1 0 -0.939870 11.090005 4.828562 45 1 0 -0.258176 10.114520 6.141991 46 1 0 -0.481620 6.497546 3.633669 47 1 0 -2.257033 6.511275 3.636144 48 1 0 -1.367292 7.422579 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920412 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246253 4.793736 0.000000 5 N 5.442856 3.895246 5.611645 2.846697 0.000000 6 N 5.923768 5.196456 6.217130 3.090221 1.350354 7 N 7.629531 5.347565 5.672915 4.499324 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377567 9 N 9.350106 12.702318 13.158466 9.022379 10.172382 10 C 7.206479 5.860754 6.200111 4.067717 2.082461 11 C 6.598684 4.038829 5.264151 3.809650 1.346250 12 C 4.088250 3.016997 5.831320 2.422687 1.445478 13 C 4.036575 2.887098 4.882003 1.403149 2.499762 14 C 2.848106 3.008112 5.879324 2.439262 3.847802 15 C 3.716191 3.810429 5.599012 2.960091 5.057618 16 C 1.738016 4.231371 7.163480 2.935200 4.263674 17 C 1.715054 6.341182 9.529457 4.983079 5.920585 18 C 2.543572 6.356377 8.781547 4.079588 5.339299 19 C 8.190033 11.585156 12.257487 7.987348 9.171802 20 C 3.983391 7.641376 9.480795 4.757584 6.050829 21 C 4.700280 8.732050 10.837195 6.080032 7.044096 22 C 6.074744 9.958452 11.634608 6.967573 7.955086 23 C 6.765589 10.226708 11.217386 6.773258 8.003429 24 C 6.297204 9.318017 9.912783 5.616394 7.143500 25 C 4.981809 7.997848 8.974259 4.478128 6.119548 26 C 5.266010 2.375624 3.626511 2.358306 3.022819 27 C 6.424586 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927195 2.343956 3.609552 4.798193 4.724123 31 C 5.606865 1.355062 4.068234 3.686641 3.691416 32 H 7.989835 6.935883 6.850160 4.793044 3.124562 33 H 6.787564 3.435584 5.061909 4.297453 2.136527 34 H 4.110215 4.783091 5.739212 0.977188 3.230073 35 H 2.843674 2.290845 6.229622 3.356775 4.117444 36 H 2.449403 7.251535 10.609174 6.046985 6.844225 37 H 4.424572 8.741827 11.366373 6.581589 7.293207 38 H 6.771748 10.820532 12.683033 7.988682 8.802950 39 H 7.122531 9.758329 9.751998 5.804445 7.472272 40 H 4.925501 7.378248 7.964811 3.630054 5.623234 41 H 6.562143 4.514155 2.590321 2.248487 3.778748 42 H 8.874430 4.505248 2.596166 5.991643 6.132073 43 H 7.368071 2.555185 4.509546 5.767774 5.454544 44 H 4.155997 2.315406 6.150326 3.361141 2.073026 45 H 3.492633 3.842522 6.773212 2.725881 2.042647 46 H 4.210566 4.652652 5.473497 2.625125 5.183273 47 H 3.465299 4.391189 6.574229 3.943024 5.961785 48 H 4.611162 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432214 0.000000 9 N 9.180667 11.265990 7.633308 0.000000 10 C 1.321701 1.358178 5.732457 9.951080 0.000000 11 C 2.203915 1.321597 5.668706 11.343262 2.086470 12 C 2.432576 3.602784 3.376635 10.052638 3.471741 13 C 3.301279 4.418383 2.972954 10.017335 4.295527 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742094 6.940693 3.172766 10.364950 6.788751 16 C 4.705871 6.430174 1.304637 8.894602 5.979295 17 C 6.019020 8.034526 2.306626 7.760896 7.335307 18 C 5.233569 7.363961 1.378587 6.863107 6.539275 19 C 8.245611 10.389549 6.487468 1.163013 9.101138 20 C 5.623007 7.863525 2.462835 5.393642 6.844607 21 C 6.532191 8.787274 3.732539 4.832382 7.708872 22 C 7.258695 9.510344 4.877773 3.510083 8.326677 23 C 7.189255 9.399142 5.090238 2.592327 8.164218 24 C 6.370147 8.537794 4.251957 3.511639 7.347925 25 C 5.535992 7.732270 2.870936 4.834363 6.648129 26 C 4.037247 4.386129 4.430074 11.353614 4.670796 27 C 4.414879 4.498182 5.186818 11.521172 4.799495 28 C 5.503850 5.081555 6.536377 12.835302 5.652955 29 C 6.196276 5.542018 7.211426 13.926228 6.328009 30 C 5.934067 5.447003 6.692510 13.798055 6.230414 31 C 4.923366 4.889159 5.367316 12.578111 5.451622 32 H 2.100731 2.150797 6.350323 9.650661 1.081825 33 H 3.232730 2.148603 6.165630 12.289080 3.146427 34 H 3.241760 5.025677 1.920199 8.168915 4.381442 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887769 8.923064 3.350449 7.716745 8.187731 37 H 6.896493 9.106741 4.073181 5.635865 8.097504 38 H 8.087412 10.319553 5.836201 3.491699 9.123159 39 H 6.634074 8.687546 4.891992 3.494971 7.491756 40 H 5.129342 7.219057 2.524410 5.648661 6.218949 41 H 4.202756 4.560324 4.929563 10.713062 4.599591 42 H 7.145095 6.270093 8.284602 14.927876 7.155428 43 H 6.730295 6.118313 7.453595 14.711007 6.999412 44 H 3.259957 3.959145 4.090241 10.984712 4.117629 45 H 2.517239 4.185974 2.765741 9.229120 3.746818 46 H 5.642990 6.971456 2.991180 9.638880 6.673581 47 H 6.639224 7.929340 3.469880 10.543128 7.748051 48 H 6.090164 6.953727 4.180076 11.327880 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969482 2.522981 1.504239 2.481340 17 C 7.212315 4.789188 4.818859 3.915598 4.673360 18 C 6.673988 4.387659 4.272269 3.671221 4.347381 19 C 10.380635 8.974883 8.933161 8.921608 9.263527 20 C 7.389524 5.369205 5.285662 4.934194 5.478732 21 C 8.377040 6.411816 6.530865 6.146939 6.769666 22 C 9.257470 7.492601 7.598032 7.345314 7.885375 23 C 9.261805 7.685185 7.633257 7.544548 7.934303 24 C 8.377597 6.841138 6.601962 6.599744 6.872367 25 C 7.400256 5.641993 5.346220 5.237602 5.562127 26 C 3.316566 2.517995 1.524988 2.537873 2.998596 27 C 3.738423 3.586335 2.534189 3.623004 3.665289 28 C 4.405990 4.728159 3.809514 4.770663 4.657432 29 C 4.714833 5.088308 4.354032 5.125969 5.096025 30 C 4.381422 4.399277 3.851600 4.424445 4.636972 31 C 3.686110 3.113827 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221127 6.633466 7.639455 33 H 1.081077 2.860789 3.591898 4.875291 5.920102 34 H 4.387219 2.659585 1.923776 2.478443 3.075066 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130627 5.747299 5.878160 4.951789 5.672469 37 H 8.617696 6.563667 6.822163 6.313205 7.047743 38 H 10.093564 8.353488 8.559688 8.276411 8.864260 39 H 8.628641 7.298783 6.943577 7.075684 7.214182 40 H 6.852782 5.155103 4.629923 4.613451 4.790158 41 H 4.023693 3.825699 2.725091 3.862943 3.818324 42 H 5.547753 6.136480 5.437900 6.176760 6.059784 43 H 5.028737 5.080241 4.700942 5.099464 5.349544 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029184 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248259 5.758514 10.297913 6.766871 27 C 4.873189 7.238630 6.555016 10.530685 7.372202 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222255 7.968544 12.737737 9.099771 31 C 4.533179 6.860412 6.616169 11.497042 7.771500 32 H 6.762822 7.931676 7.047683 8.894229 7.142138 33 H 5.733412 7.629113 7.224374 11.296838 8.087423 34 H 2.433858 4.184540 3.169450 7.105946 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829291 2.742228 2.729808 4.583454 2.163039 38 H 6.867091 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675855 3.408422 40 H 3.782715 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275430 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520283 8.783567 8.671076 13.632537 9.877078 44 H 3.385061 5.144567 5.013267 9.890825 6.134796 45 H 2.553285 3.924051 3.538627 8.137529 4.485985 46 H 2.767200 4.798650 4.189575 8.574613 5.085546 47 H 2.690894 4.482725 4.394987 9.433034 5.580780 48 H 3.436289 5.707282 5.403942 10.242499 6.526977 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081600 9.037359 7.929031 6.717916 27 C 8.704117 9.612669 9.368723 8.147018 7.061718 28 C 10.087426 10.996189 10.727833 9.484147 8.423175 29 C 10.850232 11.858675 11.716587 10.527365 9.385010 30 C 10.333487 11.441873 11.462631 10.367929 9.136646 31 C 8.979493 10.111666 10.193811 9.151508 7.888624 32 H 7.913724 8.364063 8.098999 7.338855 6.830109 33 H 9.102872 10.067575 10.128226 9.226185 8.169183 34 H 5.111071 6.005546 5.852683 4.735863 3.543499 35 H 6.804321 8.074474 8.403943 7.546632 6.171401 36 H 2.932411 4.252805 5.275471 5.287846 4.290947 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255297 9.049233 8.674142 7.400710 6.416704 42 H 11.927482 12.924909 12.753908 11.544063 10.423576 43 H 11.064545 12.225135 12.328825 11.279842 10.015876 44 H 7.099232 8.258181 8.572049 7.795120 6.558481 45 H 5.426100 6.528200 6.829007 6.110342 4.919266 46 H 6.442526 7.429540 7.308347 6.150664 4.920417 47 H 6.778747 7.934590 8.089227 7.123610 5.811804 48 H 7.832752 8.935566 8.935745 7.822571 6.540420 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641965 5.633946 6.461277 7.226129 7.233145 33 H 3.159580 3.675735 4.089460 4.089973 3.621212 34 H 3.196342 3.611275 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000779 5.057817 4.104751 36 H 7.302342 8.314802 9.602634 10.032606 9.217939 37 H 8.342183 9.147973 10.518389 11.167569 10.526387 38 H 10.059774 10.636405 12.022199 12.855333 12.392433 39 H 8.152407 8.185656 9.468489 10.604073 10.586465 40 H 5.899030 6.126371 7.465014 8.475707 8.319279 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987093 4.052831 45 H 3.462660 4.491469 5.717443 6.140855 5.435488 46 H 3.324067 3.654134 4.734217 5.439198 5.222370 47 H 4.008189 4.727353 5.639128 5.959722 5.405590 48 H 2.666691 3.192150 3.927895 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490853 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012589 4.964663 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858162 8.734152 8.552671 5.226874 5.206687 37 H 9.148979 8.368017 9.279043 5.639158 6.817558 38 H 11.046150 9.117431 10.907635 7.028893 8.943162 39 H 9.447326 7.395232 9.501427 5.023905 8.084837 40 H 7.130737 6.469576 7.582236 2.759441 5.630026 41 H 3.369485 5.291251 4.230551 3.170953 4.522795 42 H 3.390732 8.010120 4.857157 6.933382 6.064862 43 H 2.136296 8.022623 4.128642 6.557717 4.576867 44 H 2.807662 5.154801 2.684978 3.642343 2.563056 45 H 4.106989 4.595870 3.790688 2.555954 3.020459 46 H 4.248093 7.417251 6.255345 2.653779 3.062839 47 H 4.428317 8.595656 6.840215 3.884645 2.513980 48 H 3.064999 7.890088 5.743618 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313137 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301827 4.959450 4.305411 0.000000 40 H 4.762710 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809946 10.094672 7.337678 5.436635 42 H 11.095404 12.250699 13.926897 11.579326 9.493995 43 H 9.730047 11.174311 13.144509 11.550552 9.240086 44 H 6.035827 7.110401 9.065760 8.310201 6.115969 45 H 4.829717 5.526731 7.346544 6.682393 4.607602 46 H 5.809675 6.878673 8.454967 6.376983 4.040939 47 H 5.372868 6.965423 8.864079 7.541876 5.154641 48 H 6.703383 8.112801 9.925003 8.087728 5.702613 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987251 4.531883 0.000000 45 H 4.567288 7.200093 6.086209 1.772392 0.000000 46 H 3.494974 6.393851 6.057146 4.767436 4.407279 47 H 4.896814 6.873349 5.984932 4.911369 4.822663 48 H 3.556671 5.131635 4.543202 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499159365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000003 -0.000006 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 4.32D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2849 2420. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 0.000000076 -0.000000153 2 9 0.000000241 0.000000656 0.000000418 3 9 0.000000120 0.000000812 0.000000146 4 8 0.000000022 0.000000072 -0.000000017 5 7 0.000000218 0.000000038 0.000000443 6 7 0.000000266 -0.000000286 0.000000483 7 7 0.000000311 -0.000000078 0.000000765 8 7 -0.000000209 0.000000020 -0.000000349 9 7 -0.000000511 -0.000001433 -0.000000818 10 6 0.000000287 -0.000000225 0.000000580 11 6 0.000000428 0.000000133 0.000000671 12 6 0.000000147 0.000000016 0.000000376 13 6 0.000000054 0.000000279 0.000000080 14 6 -0.000000002 0.000000328 0.000000003 15 6 -0.000000107 0.000000499 -0.000000275 16 6 0.000000023 0.000000109 -0.000000167 17 6 -0.000000213 -0.000000189 -0.000000186 18 6 -0.000000167 -0.000000383 -0.000000229 19 6 -0.000000188 -0.000001372 -0.000000489 20 6 -0.000000184 -0.000000577 -0.000000325 21 6 -0.000000238 -0.000000761 -0.000000358 22 6 -0.000000315 -0.000000989 -0.000000494 23 6 -0.000000401 -0.000001002 -0.000000619 24 6 -0.000000326 -0.000000793 -0.000000623 25 6 -0.000000193 -0.000000605 -0.000000472 26 6 0.000000088 0.000000540 0.000000167 27 6 0.000000077 0.000000569 0.000000152 28 6 0.000000160 0.000000736 0.000000269 29 6 0.000000212 0.000000989 0.000000313 30 6 0.000000229 0.000000936 0.000000414 31 6 0.000000227 0.000000677 0.000000379 32 1 0.000000272 -0.000000429 0.000000627 33 1 0.000000386 0.000000292 0.000000725 34 1 -0.000000076 -0.000000008 -0.000000034 35 1 0.000000053 0.000000465 0.000000050 36 1 -0.000000141 -0.000000374 -0.000000250 37 1 -0.000000194 -0.000000755 -0.000000316 38 1 -0.000000283 -0.000001187 -0.000000470 39 1 -0.000000332 -0.000000847 -0.000000618 40 1 -0.000000250 -0.000000415 -0.000000462 41 1 0.000000029 0.000000425 0.000000025 42 1 0.000000251 0.000001139 0.000000398 43 1 0.000000285 0.000001080 0.000000510 44 1 0.000000219 0.000000247 0.000000402 45 1 0.000000123 -0.000000074 0.000000286 46 1 -0.000000179 0.000000402 -0.000000378 47 1 -0.000000160 0.000000562 -0.000000378 48 1 -0.000000071 0.000000687 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001433 RMS 0.000000465 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 0.000000041 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 5.37D-11 DEPred=-3.78D-12 R=-1.42D+01 Trust test=-1.42D+01 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.13831843D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26630 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 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0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.213396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964716 7.977471 6.695200 2 9 0 -2.003131 10.812765 2.790480 3 9 0 2.382341 9.359620 -0.049468 4 8 0 1.084528 8.430858 4.470820 5 7 0 1.112609 11.208239 5.094552 6 7 0 2.114116 10.936108 5.958488 7 7 0 2.699030 12.629228 4.575612 8 7 0 -0.487527 7.380561 6.491538 9 7 0 3.764020 4.202884 11.977349 10 6 0 3.038402 11.812940 5.606704 11 6 0 1.479355 12.215168 4.279700 12 6 0 -0.110892 10.438691 5.110344 13 6 0 -0.054231 9.196522 4.177880 14 6 0 -1.351266 8.341295 4.376553 15 6 0 -1.364426 7.115301 3.453925 16 6 0 -1.472842 7.893723 5.807508 17 6 0 -2.182964 7.278233 8.052160 18 6 0 -0.862867 7.032154 7.771472 19 6 0 2.980634 4.685565 11.266064 20 6 0 0.124827 6.437177 8.682567 21 6 0 -0.109507 6.367910 10.064138 22 6 0 0.820639 5.792462 10.914128 23 6 0 2.016763 5.277902 10.392548 24 6 0 2.266452 5.349241 9.015126 25 6 0 1.326678 5.924068 8.173671 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183173 9.291832 1.968386 28 6 0 1.294980 9.718862 0.653794 29 6 0 0.327566 10.500702 0.041343 30 6 0 -0.791199 10.863454 0.784793 31 6 0 -0.900688 10.436252 2.098346 32 1 0 3.989765 11.868489 6.118728 33 1 0 0.834740 12.611517 3.507621 34 1 0 0.911038 7.992849 5.326942 35 1 0 -2.211545 8.973724 4.140461 36 1 0 -2.733149 7.070308 8.958607 37 1 0 -1.019373 6.782829 10.485362 38 1 0 0.631901 5.746185 11.981248 39 1 0 3.191836 4.951983 8.611895 40 1 0 1.515537 5.972943 7.107175 41 1 0 1.958840 8.682251 2.414589 42 1 0 0.449150 10.815763 -0.988881 43 1 0 -1.580380 11.473001 0.358539 44 1 0 -0.939877 11.090008 4.828549 45 1 0 -0.258189 10.114531 6.141987 46 1 0 -0.481606 6.497545 3.633679 47 1 0 -2.257019 6.511267 3.636149 48 1 0 -1.367278 7.422570 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920403 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642176 4.246252 4.793738 0.000000 5 N 5.442841 3.895251 5.611645 2.846696 0.000000 6 N 5.923749 5.196461 6.217137 3.090224 1.350354 7 N 7.629516 5.347575 5.672918 4.499323 2.192085 8 N 2.556217 5.270190 7.411989 2.767269 4.377571 9 N 9.350106 12.702326 13.158468 9.022384 10.172408 10 C 7.206461 5.860761 6.200120 4.067719 2.082461 11 C 6.598672 4.038838 5.264147 3.809647 1.346250 12 C 4.088237 3.016996 5.831318 2.422687 1.445479 13 C 4.036571 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716198 3.810425 5.599017 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935198 4.263670 17 C 1.715054 6.341177 9.529458 4.983076 5.920575 18 C 2.543572 6.356375 8.781548 4.079587 5.339298 19 C 8.190032 11.585163 12.257489 7.987351 9.171825 20 C 3.983391 7.641378 9.480795 4.757584 6.050835 21 C 4.700282 8.732047 10.837189 6.080023 7.044086 22 C 6.074745 9.958452 11.634602 6.967567 7.955084 23 C 6.765588 10.226714 11.217387 6.773260 8.003447 24 C 6.297203 9.318027 9.912791 5.616406 7.143536 25 C 4.981807 7.997858 8.974267 4.478140 6.119581 26 C 5.266007 2.375624 3.626511 2.358306 3.022821 27 C 6.424585 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840894 3.617635 2.352110 4.947476 5.162540 30 C 6.927191 2.343956 3.609552 4.798194 4.724128 31 C 5.606860 1.355062 4.068234 3.686641 3.691420 32 H 7.989814 6.935891 6.850174 4.793047 3.124562 33 H 6.787555 3.435595 5.061896 4.297448 2.136527 34 H 4.110211 4.783089 5.739215 0.977188 3.230073 35 H 2.843674 2.290841 6.229624 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046981 6.844213 37 H 4.424574 8.741817 11.366361 6.581573 7.293178 38 H 6.771750 10.820529 12.683024 7.988672 8.802938 39 H 7.122529 9.758345 9.752013 5.804465 7.472324 40 H 4.925497 7.378262 7.964827 3.630080 5.623285 41 H 6.562144 4.514155 2.590321 2.248489 3.778746 42 H 8.874428 4.505248 2.596165 5.991645 6.132077 43 H 7.368065 2.555185 4.509546 5.767775 5.454549 44 H 4.155989 2.315404 6.150320 3.361140 2.073026 45 H 3.492614 3.842518 6.773213 2.725884 2.042647 46 H 4.210573 4.652649 5.473504 2.625125 5.183273 47 H 3.465311 4.391184 6.574234 3.943025 5.961785 48 H 4.611169 3.470747 4.882391 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432217 0.000000 9 N 9.180696 11.266018 7.633309 0.000000 10 C 1.321701 1.358179 5.732459 9.951110 0.000000 11 C 2.203915 1.321597 5.668709 11.343287 2.086470 12 C 2.432577 3.602784 3.376642 10.052661 3.471741 13 C 3.301281 4.418384 2.972956 10.017343 4.295529 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742095 6.940695 3.172760 10.364935 6.788753 16 C 4.705865 6.430171 1.304637 8.894602 5.979291 17 C 6.019004 8.034513 2.306626 7.760895 7.335291 18 C 5.233565 7.363958 1.378587 6.863107 6.539269 19 C 8.245636 10.389573 6.487468 1.163013 9.101164 20 C 5.623012 7.863529 2.462836 5.393642 6.844610 21 C 6.532174 8.787258 3.732537 4.832383 7.708853 22 C 7.258688 9.510336 4.877772 3.510084 8.326667 23 C 7.189274 9.399161 5.090238 2.592328 8.164238 24 C 6.370190 8.537834 4.251959 3.511639 7.347969 25 C 5.536031 7.732305 2.870938 4.834363 6.648168 26 C 4.037253 4.386134 4.430075 11.353621 4.670802 27 C 4.414885 4.498184 5.186819 11.521176 4.799502 28 C 5.503858 5.081560 6.536378 12.835305 5.652965 29 C 6.196285 5.542027 7.211426 13.926233 6.328021 30 C 5.934075 5.447015 6.692510 13.798062 6.230425 31 C 4.923372 4.889168 5.367316 12.578118 5.451631 32 H 2.100731 2.150797 6.350324 9.650694 1.081825 33 H 3.232730 2.148603 6.165634 12.289104 3.146427 34 H 3.241762 5.025676 1.920198 8.168919 4.381443 35 H 5.086011 6.137248 3.322344 10.949206 6.145971 36 H 6.887750 8.923049 3.350449 7.716743 8.187712 37 H 6.896453 9.106703 4.073177 5.635865 8.097460 38 H 8.087392 10.319533 5.836200 3.491699 9.123135 39 H 6.634139 8.687607 4.891995 3.494971 7.491825 40 H 5.129405 7.219113 2.524413 5.648662 6.219012 41 H 4.202761 4.560321 4.929565 10.713065 4.599594 42 H 7.145104 6.270103 8.284602 14.927881 7.155440 43 H 6.730303 6.118327 7.453594 14.711014 6.999425 44 H 3.259957 3.959144 4.090251 10.984738 4.117629 45 H 2.517239 4.185974 2.765750 9.229148 3.746817 46 H 5.642992 6.971458 2.991172 9.638861 6.673584 47 H 6.639224 7.929342 3.469873 10.543109 7.748052 48 H 6.090167 6.953730 4.180071 11.327865 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969480 2.522980 1.504239 2.481340 17 C 7.212306 4.789182 4.818857 3.915599 4.673363 18 C 6.673987 4.387661 4.272269 3.671221 4.347378 19 C 10.380657 8.974903 8.933168 8.921608 9.263514 20 C 7.389530 5.369214 5.285664 4.934194 5.478724 21 C 8.377029 6.411812 6.530860 6.146937 6.769663 22 C 9.257466 7.492603 7.598029 7.345312 7.885369 23 C 9.261823 7.685203 7.633262 7.544547 7.934291 24 C 8.377632 6.841168 6.601975 6.599744 6.872350 25 C 7.400287 5.642021 5.346233 5.237602 5.562112 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738420 3.586334 2.534190 3.623005 3.665293 28 C 4.405989 4.728157 3.809514 4.770665 4.657435 29 C 4.714837 5.088307 4.354032 5.125969 5.096027 30 C 4.381429 4.399276 3.851600 4.424443 4.636971 31 C 3.686116 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221131 6.633466 7.639458 33 H 1.081077 2.860789 3.591896 4.875291 5.920102 34 H 4.387217 2.659586 1.923776 2.478441 3.075064 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130617 5.747292 5.878157 4.951790 5.672473 37 H 8.617666 6.563649 6.822150 6.313202 7.047745 38 H 10.093550 8.353484 8.559682 8.276408 8.864257 39 H 8.628693 7.298824 6.943597 7.075685 7.214161 40 H 6.852831 5.155144 4.629946 4.613452 4.790136 41 H 4.023686 3.825698 2.725092 3.862946 3.818330 42 H 5.547756 6.136479 5.437900 6.176760 6.059785 43 H 5.028747 5.080240 4.700942 5.099462 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763791 2.486709 3.719187 1.402392 26 C 3.865349 6.248257 5.758514 10.297918 6.766873 27 C 4.873190 7.238631 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579245 8.992233 8.555867 12.917003 9.551130 30 C 5.874658 8.222253 7.968543 12.737742 9.099772 31 C 4.533177 6.860409 6.616168 11.497048 7.771502 32 H 6.762817 7.931657 7.047676 8.894257 7.142140 33 H 5.733411 7.629108 7.224375 11.296859 8.087430 34 H 2.433856 4.184536 3.169448 7.105950 3.781330 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829289 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782715 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934540 10.621398 43 H 6.520281 8.783564 8.671075 13.632544 9.877079 44 H 3.385063 5.144567 5.013274 9.890850 6.134810 45 H 2.553282 3.924042 3.538631 8.137556 4.485998 46 H 2.767199 4.798653 4.189570 8.574595 5.085536 47 H 2.690895 4.482731 4.394984 9.433016 5.580771 48 H 3.436289 5.707285 5.403940 10.242486 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081597 9.037363 7.929042 6.717926 27 C 8.704111 9.612665 9.368726 8.147028 7.061728 28 C 10.087420 10.996184 10.727834 9.484156 8.423184 29 C 10.850227 11.858672 11.716590 10.527374 9.385018 30 C 10.333482 11.441870 11.462635 10.367938 9.136655 31 C 8.979488 10.111664 10.193816 9.151518 7.888634 32 H 7.913700 8.364049 8.099019 7.338904 6.830151 33 H 9.102865 10.067574 10.128243 9.226216 8.169211 34 H 5.111063 6.005540 5.852685 4.735874 3.543512 35 H 6.804321 8.074474 8.403945 7.546635 6.171403 36 H 2.932415 4.252806 5.275469 5.287842 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255291 9.049228 8.674144 7.400720 6.416714 42 H 11.927477 12.924905 12.753910 11.544071 10.423583 43 H 11.064541 12.225133 12.328829 11.279851 10.015884 44 H 7.099234 8.258189 8.572070 7.795151 6.558510 45 H 5.426098 6.528206 6.829030 6.110378 4.919301 46 H 6.442520 7.429530 7.308330 6.150642 4.920396 47 H 6.778746 7.934585 8.089211 7.123586 5.811781 48 H 7.832749 8.935560 8.935733 7.822555 6.540406 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641973 5.633956 6.461290 7.226144 7.233158 33 H 3.159577 3.675726 4.089451 4.089970 3.621215 34 H 3.196343 3.611276 4.996484 5.879399 5.636408 35 H 2.764714 4.042674 5.000779 5.057817 4.104749 36 H 7.302340 8.314802 9.602634 10.032606 9.217937 37 H 8.342171 9.147961 10.518377 11.167558 10.526376 38 H 10.059767 10.636397 12.022191 12.855326 12.392428 39 H 8.152424 8.185672 9.468504 10.604088 10.586480 40 H 5.899048 6.126389 7.465031 8.475722 8.319293 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740681 3.990152 4.929829 4.987087 4.052825 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654139 4.734222 5.439201 5.222371 47 H 4.008190 4.727356 5.639131 5.959723 5.405588 48 H 2.666692 3.192154 3.927898 4.235060 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490863 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012590 4.964660 0.000000 35 H 2.833295 7.123864 4.786844 3.481434 0.000000 36 H 7.858159 8.734130 8.552665 5.226870 5.206688 37 H 9.148968 8.367968 9.279020 5.639142 6.817556 38 H 11.046145 9.117401 10.907625 7.028884 8.943162 39 H 9.447342 7.395311 9.501472 5.023924 8.084841 40 H 7.130753 6.469644 7.582278 2.759469 5.630029 41 H 3.369485 5.291258 4.230538 3.170956 4.522798 42 H 3.390732 8.010136 4.857154 6.933383 6.064862 43 H 2.136295 8.022637 4.128649 6.557717 4.576864 44 H 2.807658 5.154800 2.684978 3.642345 2.563057 45 H 4.106987 4.595870 3.790688 2.555958 3.020455 46 H 4.248092 7.417255 6.255343 2.653778 3.062839 47 H 4.428315 8.595658 6.840215 3.884643 2.513980 48 H 3.064997 7.890094 5.743618 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313148 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809933 10.094663 7.337695 5.436656 42 H 11.095403 12.250688 13.926890 11.579340 9.494008 43 H 9.730044 11.174300 13.144504 11.550567 9.240099 44 H 6.035826 7.110390 9.065762 8.310241 6.116008 45 H 4.829707 5.526712 7.346542 6.682441 4.607651 46 H 5.809678 6.878672 8.454960 6.376956 4.040911 47 H 5.372875 6.965431 8.864078 7.541845 5.154608 48 H 6.703387 8.112802 9.924998 8.087708 5.702594 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987244 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494982 6.393854 6.057145 4.767436 4.407280 47 H 4.896820 6.873350 5.984929 4.911369 4.822660 48 H 3.556676 5.131637 4.543200 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495365872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000001 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000061 -0.000000090 2 9 0.000000223 0.000000709 0.000000358 3 9 0.000000121 0.000000783 0.000000177 4 8 -0.000000055 0.000000177 0.000000028 5 7 0.000000225 -0.000000034 0.000000512 6 7 0.000000146 -0.000000226 0.000000452 7 7 0.000000413 -0.000000070 0.000000752 8 7 0.000000037 -0.000000241 -0.000000126 9 7 -0.000000316 -0.000001522 -0.000000644 10 6 0.000000323 -0.000000254 0.000000582 11 6 0.000000268 0.000000118 0.000000640 12 6 0.000000202 0.000000201 0.000000266 13 6 0.000000086 0.000000188 0.000000130 14 6 -0.000000022 0.000000353 -0.000000066 15 6 -0.000000124 0.000000540 -0.000000255 16 6 -0.000000249 0.000000133 -0.000000120 17 6 -0.000000081 -0.000000280 -0.000000335 18 6 -0.000000132 -0.000000247 -0.000000236 19 6 -0.000000718 -0.000001086 -0.000000972 20 6 -0.000000219 -0.000000530 -0.000000464 21 6 -0.000000193 -0.000000828 -0.000000358 22 6 -0.000000168 -0.000001081 -0.000000486 23 6 -0.000000206 -0.000001077 -0.000000490 24 6 -0.000000290 -0.000000832 -0.000000376 25 6 -0.000000273 -0.000000553 -0.000000431 26 6 0.000000173 0.000000488 0.000000193 27 6 0.000000071 0.000000538 0.000000162 28 6 0.000000129 0.000000805 0.000000183 29 6 0.000000237 0.000000937 0.000000373 30 6 0.000000216 0.000000948 0.000000434 31 6 0.000000176 0.000000718 0.000000324 32 1 0.000000306 -0.000000470 0.000000621 33 1 0.000000375 0.000000309 0.000000774 34 1 -0.000000002 -0.000000046 -0.000000178 35 1 0.000000071 0.000000447 0.000000086 36 1 -0.000000185 -0.000000327 -0.000000299 37 1 -0.000000204 -0.000000796 -0.000000324 38 1 -0.000000314 -0.000001186 -0.000000546 39 1 -0.000000373 -0.000000770 -0.000000619 40 1 -0.000000225 -0.000000379 -0.000000443 41 1 0.000000032 0.000000375 0.000000049 42 1 0.000000249 0.000001149 0.000000408 43 1 0.000000311 0.000001088 0.000000504 44 1 0.000000256 0.000000194 0.000000528 45 1 0.000000160 -0.000000056 0.000000274 46 1 -0.000000153 0.000000390 -0.000000358 47 1 -0.000000164 0.000000543 -0.000000384 48 1 -0.000000082 0.000000698 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001522 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000051 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -4.68D-11 DEPred=-8.21D-12 R= 5.70D+00 Trust test= 5.70D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.58669623D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.223157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964724 7.977453 6.695193 2 9 0 -2.003123 10.812782 2.790492 3 9 0 2.382329 9.359609 -0.049475 4 8 0 1.084524 8.430846 4.470814 5 7 0 1.112621 11.208228 5.094551 6 7 0 2.114135 10.936087 5.958475 7 7 0 2.699044 12.629211 4.575603 8 7 0 -0.487530 7.380560 6.491537 9 7 0 3.764030 4.202926 11.977361 10 6 0 3.038423 11.812916 5.606687 11 6 0 1.479362 12.215159 4.279703 12 6 0 -0.110882 10.438683 5.110350 13 6 0 -0.054232 9.196517 4.177880 14 6 0 -1.351270 8.341296 4.376553 15 6 0 -1.364439 7.115307 3.453919 16 6 0 -1.472847 7.893718 5.807506 17 6 0 -2.182973 7.278214 8.052153 18 6 0 -0.862873 7.032146 7.771469 19 6 0 2.980640 4.685597 11.266074 20 6 0 0.124823 6.437176 8.682566 21 6 0 -0.109528 6.367880 10.064133 22 6 0 0.820622 5.792443 10.914126 23 6 0 2.016766 5.277922 10.392555 24 6 0 2.266471 5.349289 9.015137 25 6 0 1.326694 5.924106 8.173679 26 6 0 0.066391 9.648061 2.726280 27 6 0 1.183165 9.291825 1.968383 28 6 0 1.294972 9.718858 0.653792 29 6 0 0.327563 10.500710 0.041347 30 6 0 -0.791196 10.863468 0.784802 31 6 0 -0.900685 10.436262 2.098353 32 1 0 3.989791 11.868456 6.118701 33 1 0 0.834741 12.611517 3.507634 34 1 0 0.911035 7.992837 5.326935 35 1 0 -2.211547 8.973732 4.140465 36 1 0 -2.733160 7.070285 8.958597 37 1 0 -1.019409 6.782768 10.485352 38 1 0 0.631870 5.746143 11.981243 39 1 0 3.191870 4.952062 8.611911 40 1 0 1.515566 5.973002 7.107186 41 1 0 1.958828 8.682234 2.414582 42 1 0 0.449148 10.815773 -0.988876 43 1 0 -1.580372 11.473024 0.358552 44 1 0 -0.939868 11.090004 4.828566 45 1 0 -0.258171 10.114518 6.141993 46 1 0 -0.481622 6.497546 3.633668 47 1 0 -2.257035 6.511276 3.636144 48 1 0 -1.367294 7.422580 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920412 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642181 4.246253 4.793736 0.000000 5 N 5.442858 3.895244 5.611645 2.846697 0.000000 6 N 5.923772 5.196454 6.217127 3.090221 1.350354 7 N 7.629534 5.347561 5.672914 4.499325 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377567 9 N 9.350106 12.702315 13.158467 9.022379 10.172379 10 C 7.206483 5.860751 6.200108 4.067717 2.082461 11 C 6.598686 4.038826 5.264152 3.809651 1.346250 12 C 4.088251 3.016996 5.831320 2.422687 1.445478 13 C 4.036576 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008113 5.879323 2.439262 3.847802 15 C 3.716189 3.810430 5.599011 2.960091 5.057618 16 C 1.738015 4.231371 7.163479 2.935200 4.263675 17 C 1.715053 6.341182 9.529457 4.983080 5.920587 18 C 2.543572 6.356376 8.781548 4.079589 5.339300 19 C 8.190032 11.585154 12.257488 7.987347 9.171799 20 C 3.983391 7.641375 9.480795 4.757584 6.050829 21 C 4.700280 8.732051 10.837198 6.080034 7.044101 22 C 6.074744 9.958453 11.634610 6.967575 7.955089 23 C 6.765589 10.226707 11.217387 6.773258 8.003427 24 C 6.297205 9.318014 9.912783 5.616393 7.143495 25 C 4.981810 7.997846 8.974258 4.478126 6.119543 26 C 5.266011 2.375624 3.626511 2.358305 3.022818 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162536 30 C 6.927195 2.343956 3.609552 4.798193 4.724121 31 C 5.606865 1.355061 4.068234 3.686640 3.691414 32 H 7.989839 6.935880 6.850156 4.793043 3.124562 33 H 6.787564 3.435580 5.061912 4.297455 2.136527 34 H 4.110216 4.783091 5.739212 0.977187 3.230074 35 H 2.843674 2.290846 6.229622 3.356775 4.117444 36 H 2.449402 7.251535 10.609174 6.046986 6.844228 37 H 4.424571 8.741830 11.366376 6.581594 7.293215 38 H 6.771747 10.820533 12.683037 7.988685 8.802955 39 H 7.122532 9.758326 9.751996 5.804441 7.472263 40 H 4.925502 7.378244 7.964808 3.630049 5.623224 41 H 6.562143 4.514155 2.590321 2.248487 3.778749 42 H 8.874429 4.505248 2.596166 5.991643 6.132072 43 H 7.368071 2.555185 4.509547 5.767774 5.454541 44 H 4.155997 2.315406 6.150328 3.361141 2.073026 45 H 3.492636 3.842523 6.773211 2.725879 2.042647 46 H 4.210565 4.652653 5.473496 2.625125 5.183273 47 H 3.465297 4.391191 6.574228 3.943024 5.961786 48 H 4.611161 3.470752 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432215 0.000000 9 N 9.180664 11.265989 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951078 0.000000 11 C 2.203915 1.321597 5.668706 11.343260 2.086470 12 C 2.432576 3.602784 3.376634 10.052634 3.471741 13 C 3.301278 4.418382 2.972954 10.017334 4.295526 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742094 6.940692 3.172767 10.364952 6.788750 16 C 4.705873 6.430175 1.304637 8.894602 5.979297 17 C 6.019025 8.034529 2.306626 7.760896 7.335312 18 C 5.233572 7.363963 1.378587 6.863107 6.539278 19 C 8.245609 10.389548 6.487468 1.163013 9.101137 20 C 5.623009 7.863527 2.462836 5.393642 6.844609 21 C 6.532198 8.787280 3.732540 4.832382 7.708880 22 C 7.258700 9.510349 4.877774 3.510083 8.326683 23 C 7.189254 9.399142 5.090238 2.592327 8.164218 24 C 6.370141 8.537789 4.251957 3.511639 7.347919 25 C 5.535986 7.732266 2.870936 4.834363 6.648124 26 C 4.037246 4.386127 4.430074 11.353614 4.670794 27 C 4.414877 4.498181 5.186818 11.521172 4.799494 28 C 5.503848 5.081553 6.536377 12.835302 5.652952 29 C 6.196273 5.542014 7.211426 13.926228 6.328005 30 C 5.934064 5.446999 6.692510 13.798054 6.230410 31 C 4.923364 4.889156 5.367315 12.578110 5.451619 32 H 2.100731 2.150797 6.350324 9.650659 1.081825 33 H 3.232730 2.148603 6.165630 12.289078 3.146427 34 H 3.241761 5.025678 1.920199 8.168915 4.381443 35 H 5.086012 6.137245 3.322344 10.949203 6.145970 36 H 6.887774 8.923067 3.350449 7.716746 8.187736 37 H 6.896505 9.106752 4.073182 5.635864 8.097516 38 H 8.087420 10.319561 5.836202 3.491699 9.123169 39 H 6.634063 8.687536 4.891992 3.494971 7.491745 40 H 5.129330 7.219048 2.524409 5.648661 6.218938 41 H 4.202755 4.560325 4.929563 10.713063 4.599590 42 H 7.145092 6.270089 8.284602 14.927877 7.155423 43 H 6.730292 6.118308 7.453595 14.711006 6.999408 44 H 3.259957 3.959145 4.090239 10.984706 4.117630 45 H 2.517239 4.185974 2.765739 9.229114 3.746817 46 H 5.642990 6.971456 2.991181 9.638883 6.673581 47 H 6.639224 7.929340 3.469881 10.543131 7.748051 48 H 6.090163 6.953726 4.180077 11.327882 6.995300 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452025 2.969482 2.522981 1.504239 2.481340 17 C 7.212316 4.789189 4.818860 3.915598 4.673359 18 C 6.673989 4.387658 4.272269 3.671221 4.347381 19 C 10.380633 8.974879 8.933160 8.921608 9.263529 20 C 7.389525 5.369203 5.285661 4.934195 5.478733 21 C 8.377045 6.411818 6.530866 6.146940 6.769666 22 C 9.257473 7.492601 7.598033 7.345314 7.885376 23 C 9.261804 7.685182 7.633256 7.544548 7.934305 24 C 8.377592 6.841133 6.601960 6.599744 6.872370 25 C 7.400251 5.641987 5.346217 5.237602 5.562130 26 C 3.316565 2.517996 1.524988 2.537873 2.998596 27 C 3.738424 3.586335 2.534189 3.623003 3.665288 28 C 4.405990 4.728159 3.809514 4.770663 4.657431 29 C 4.714832 5.088308 4.354032 5.125969 5.096025 30 C 4.381419 4.399277 3.851600 4.424445 4.636972 31 C 3.686107 3.113827 2.564739 3.127635 3.616818 32 H 3.131193 4.458311 5.221127 6.633466 7.639454 33 H 1.081077 2.860789 3.591898 4.875290 5.920102 34 H 4.387220 2.659584 1.923776 2.478443 3.075066 35 H 4.914168 2.738531 2.169110 1.093521 2.154688 36 H 8.130629 5.747300 5.878160 4.951789 5.672468 37 H 8.617704 6.563672 6.822166 6.313206 7.047743 38 H 10.093569 8.353490 8.559690 8.276411 8.864261 39 H 8.628632 7.298775 6.943573 7.075684 7.214185 40 H 6.852773 5.155094 4.629919 4.613451 4.790162 41 H 4.023695 3.825700 2.725091 3.862942 3.818323 42 H 5.547751 6.136480 5.437900 6.176760 6.059784 43 H 5.028734 5.080241 4.700942 5.099465 5.349545 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730560 4.176701 46 H 6.078974 4.224998 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718047 1.403015 22 C 5.979375 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944254 3.764506 2.453007 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248259 5.758514 10.297912 6.766871 27 C 4.873189 7.238631 6.555016 10.530685 7.372202 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579246 8.992234 8.555867 12.916999 9.551130 30 C 5.874659 8.222255 7.968544 12.737736 9.099771 31 C 4.533179 6.860412 6.616169 11.497041 7.771500 32 H 6.762824 7.931682 7.047686 8.894229 7.142141 33 H 5.733411 7.629114 7.224374 11.296836 8.087422 34 H 2.433859 4.184541 3.169451 7.105946 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829292 2.742227 2.729808 4.583454 2.163039 38 H 6.867092 5.070339 4.648683 2.674500 3.408210 39 H 6.186891 5.883304 4.634008 2.675855 3.408421 40 H 3.782715 4.034320 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275431 9.765558 6.905903 42 H 7.643512 10.058955 9.632283 13.934537 10.621398 43 H 6.520283 8.783567 8.671076 13.632536 9.877078 44 H 3.385060 5.144566 5.013264 9.890820 6.134793 45 H 2.553286 3.924053 3.538626 8.137524 4.485983 46 H 2.767200 4.798650 4.189576 8.574616 5.085547 47 H 2.690894 4.482724 4.394987 9.433037 5.580781 48 H 3.436289 5.707281 5.403943 10.242501 6.526978 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039567 9.081602 9.037359 7.929030 6.717914 27 C 8.704119 9.612671 9.368724 8.147017 7.061716 28 C 10.087428 10.996191 10.727833 9.484146 8.423174 29 C 10.850234 11.858677 11.716587 10.527364 9.385009 30 C 10.333488 11.441874 11.462630 10.367927 9.136644 31 C 8.979494 10.111667 10.193810 9.151506 7.888622 32 H 7.913734 8.364070 8.098999 7.338849 6.830104 33 H 9.102875 10.067577 10.128225 9.226180 8.169178 34 H 5.111074 6.005548 5.852683 4.735861 3.543497 35 H 6.804322 8.074474 8.403943 7.546632 6.171400 36 H 2.932411 4.252804 5.275472 5.287848 4.290949 37 H 1.085100 2.133144 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084778 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255299 9.049236 8.674143 7.400709 6.416702 42 H 11.927484 12.924910 12.753908 11.544062 10.423575 43 H 11.064547 12.225135 12.328824 11.279840 10.015875 44 H 7.099231 8.258179 8.572044 7.795113 6.558474 45 H 5.426101 6.528199 6.829002 6.110334 4.919258 46 H 6.442527 7.429541 7.308349 6.150668 4.920421 47 H 6.778746 7.934590 8.089229 7.123615 5.811808 48 H 7.832753 8.935567 8.935747 7.822573 6.540423 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641962 5.633943 6.461273 7.226124 7.233140 33 H 3.159581 3.675738 4.089463 4.089973 3.621210 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104751 36 H 7.302342 8.314802 9.602634 10.032606 9.217938 37 H 8.342187 9.147977 10.518392 11.167573 10.526390 38 H 10.059776 10.636408 12.022202 12.855335 12.392435 39 H 8.152404 8.185653 9.468487 10.604071 10.586463 40 H 5.899026 6.126367 7.465012 8.475705 8.319276 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740687 3.990159 4.929837 4.987095 4.052832 45 H 3.462661 4.491469 5.717443 6.140856 5.435489 46 H 3.324067 3.654133 4.734217 5.439198 5.222371 47 H 4.008189 4.727352 5.639128 5.959722 5.405591 48 H 2.666691 3.192149 3.927894 4.235058 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490850 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012589 4.964664 0.000000 35 H 2.833297 7.123864 4.786839 3.481434 0.000000 36 H 7.858162 8.734159 8.552671 5.226876 5.206686 37 H 9.148982 8.368032 9.279049 5.639162 6.817559 38 H 11.046151 9.117442 10.907639 7.028896 8.943162 39 H 9.447323 7.395220 9.501419 5.023901 8.084836 40 H 7.130734 6.469565 7.582228 2.759435 5.630025 41 H 3.369485 5.291249 4.230556 3.170953 4.522794 42 H 3.390732 8.010115 4.857157 6.933382 6.064862 43 H 2.136296 8.022618 4.128638 6.557717 4.576867 44 H 2.807663 5.154801 2.684978 3.642342 2.563056 45 H 4.106989 4.595870 3.790688 2.555952 3.020460 46 H 4.248093 7.417250 6.255346 2.653779 3.062839 47 H 4.428318 8.595656 6.840215 3.884645 2.513981 48 H 3.064999 7.890087 5.743619 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313135 0.000000 38 H 4.713085 2.457438 0.000000 39 H 6.301829 4.959450 4.305411 0.000000 40 H 4.762712 4.300445 4.958712 2.473158 0.000000 41 H 8.212020 8.809949 10.094675 7.337675 5.436631 42 H 11.095403 12.250702 13.926900 11.579324 9.493993 43 H 9.730047 11.174313 13.144510 11.550549 9.240084 44 H 6.035825 7.110404 9.065760 8.310192 6.115960 45 H 4.829719 5.526736 7.346545 6.682382 4.607591 46 H 5.809674 6.878673 8.454968 6.376988 4.040945 47 H 5.372866 6.965421 8.864079 7.541882 5.154648 48 H 6.703382 8.112801 9.925003 8.087731 5.702617 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475166 5.987253 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494973 6.393852 6.057147 4.767435 4.407279 47 H 4.896812 6.873349 5.984933 4.911369 4.822664 48 H 3.556670 5.131636 4.543204 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722161 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499809668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000001 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3144 1656. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1101 308. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 0.000000084 -0.000000175 2 9 0.000000239 0.000000656 0.000000417 3 9 0.000000115 0.000000818 0.000000137 4 8 0.000000057 0.000000032 -0.000000078 5 7 0.000000222 0.000000066 0.000000420 6 7 0.000000325 -0.000000288 0.000000472 7 7 0.000000302 -0.000000044 0.000000750 8 7 -0.000000254 0.000000040 -0.000000315 9 7 -0.000000548 -0.000001419 -0.000000851 10 6 0.000000265 -0.000000277 0.000000620 11 6 0.000000429 0.000000112 0.000000688 12 6 0.000000098 -0.000000026 0.000000395 13 6 0.000000079 0.000000397 0.000000100 14 6 0.000000010 0.000000306 -0.000000006 15 6 -0.000000086 0.000000464 -0.000000268 16 6 0.000000099 0.000000071 -0.000000123 17 6 -0.000000179 -0.000000183 -0.000000154 18 6 -0.000000169 -0.000000394 -0.000000271 19 6 -0.000000080 -0.000001429 -0.000000391 20 6 -0.000000187 -0.000000582 -0.000000311 21 6 -0.000000251 -0.000000744 -0.000000378 22 6 -0.000000360 -0.000000966 -0.000000497 23 6 -0.000000433 -0.000000987 -0.000000623 24 6 -0.000000347 -0.000000770 -0.000000711 25 6 -0.000000191 -0.000000611 -0.000000476 26 6 0.000000091 0.000000524 0.000000189 27 6 0.000000095 0.000000565 0.000000141 28 6 0.000000143 0.000000729 0.000000284 29 6 0.000000199 0.000000998 0.000000314 30 6 0.000000259 0.000000928 0.000000385 31 6 0.000000198 0.000000696 0.000000379 32 1 0.000000277 -0.000000415 0.000000626 33 1 0.000000385 0.000000296 0.000000701 34 1 -0.000000098 -0.000000007 0.000000021 35 1 0.000000023 0.000000482 0.000000033 36 1 -0.000000125 -0.000000386 -0.000000252 37 1 -0.000000192 -0.000000758 -0.000000321 38 1 -0.000000283 -0.000001197 -0.000000456 39 1 -0.000000311 -0.000000851 -0.000000617 40 1 -0.000000255 -0.000000413 -0.000000453 41 1 0.000000037 0.000000427 0.000000023 42 1 0.000000251 0.000001134 0.000000412 43 1 0.000000285 0.000001078 0.000000519 44 1 0.000000229 0.000000253 0.000000371 45 1 0.000000112 -0.000000088 0.000000294 46 1 -0.000000192 0.000000415 -0.000000381 47 1 -0.000000169 0.000000569 -0.000000371 48 1 -0.000000070 0.000000697 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001429 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000047 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 5.46D-12 DEPred=-1.22D-11 R=-4.46D-01 Trust test=-4.46D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.46159619D-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= 2.25815733D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 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A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 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0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36134 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80827 -0.00000 0.00000 -0.00001 -0.00001 -0.80828 D65 -1.77115 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 D66 1.34242 -0.00000 0.00000 -0.00001 -0.00001 1.34241 D67 0.30104 -0.00000 0.00000 -0.00001 -0.00001 0.30103 D68 -2.86857 -0.00000 0.00000 -0.00001 -0.00001 -2.86858 D69 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D70 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02292 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86905 -0.00000 0.00000 -0.00002 -0.00002 2.86903 D74 -0.27413 -0.00000 0.00000 -0.00002 -0.00002 -0.27415 D75 -0.28886 -0.00000 0.00000 -0.00002 -0.00002 -0.28887 D76 2.85115 -0.00000 0.00000 -0.00002 -0.00002 2.85113 D77 3.12941 -0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11182 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11635 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13946 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.033015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977468 6.695199 2 9 0 -2.003129 10.812768 2.790483 3 9 0 2.382338 9.359617 -0.049471 4 8 0 1.084528 8.430856 4.470819 5 7 0 1.112612 11.208238 5.094551 6 7 0 2.114120 10.936105 5.958484 7 7 0 2.699033 12.629226 4.575610 8 7 0 -0.487527 7.380562 6.491538 9 7 0 3.764020 4.202890 11.977352 10 6 0 3.038407 11.812937 5.606700 11 6 0 1.479356 12.215167 4.279700 12 6 0 -0.110889 10.438690 5.110345 13 6 0 -0.054231 9.196521 4.177880 14 6 0 -1.351266 8.341295 4.376553 15 6 0 -1.364428 7.115302 3.453924 16 6 0 -1.472842 7.893723 5.807508 17 6 0 -2.182966 7.278230 8.052159 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980634 4.685570 11.266067 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109512 6.367903 10.064137 22 6 0 0.820635 5.792457 10.914128 23 6 0 2.016763 5.277905 10.392550 24 6 0 2.266456 5.349251 9.015128 25 6 0 1.326682 5.924076 8.173673 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183171 9.291831 1.968385 28 6 0 1.294978 9.718860 0.653793 29 6 0 0.327564 10.500703 0.041343 30 6 0 -0.791199 10.863456 0.784795 31 6 0 -0.900688 10.436253 2.098347 32 1 0 3.989770 11.868484 6.118722 33 1 0 0.834740 12.611518 3.507623 34 1 0 0.911038 7.992848 5.326942 35 1 0 -2.211545 8.973726 4.140461 36 1 0 -2.733151 7.070303 8.958605 37 1 0 -1.019381 6.782814 10.485360 38 1 0 0.631893 5.746174 11.981247 39 1 0 3.191843 4.952000 8.611899 40 1 0 1.515544 5.972956 7.107178 41 1 0 1.958838 8.682248 2.414587 42 1 0 0.449148 10.815764 -0.988880 43 1 0 -1.580379 11.473005 0.358542 44 1 0 -0.939875 11.090008 4.828551 45 1 0 -0.258185 10.114529 6.141988 46 1 0 -0.481609 6.497545 3.633678 47 1 0 -2.257021 6.511269 3.636149 48 1 0 -1.367281 7.422572 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920404 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642177 4.246252 4.793738 0.000000 5 N 5.442844 3.895249 5.611645 2.846696 0.000000 6 N 5.923754 5.196459 6.217136 3.090223 1.350354 7 N 7.629519 5.347572 5.672919 4.499324 2.192085 8 N 2.556217 5.270189 7.411989 2.767269 4.377570 9 N 9.350106 12.702324 13.158470 9.022384 10.172404 10 C 7.206465 5.860759 6.200119 4.067719 2.082461 11 C 6.598675 4.038836 5.264149 3.809648 1.346250 12 C 4.088240 3.016996 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879325 2.439262 3.847801 15 C 3.716196 3.810426 5.599016 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935199 4.263671 17 C 1.715054 6.341177 9.529458 4.983077 5.920578 18 C 2.543572 6.356375 8.781549 4.079587 5.339299 19 C 8.190032 11.585162 12.257490 7.987351 9.171822 20 C 3.983391 7.641377 9.480796 4.757584 6.050835 21 C 4.700281 8.732048 10.837192 6.080026 7.044091 22 C 6.074745 9.958452 11.634605 6.967569 7.955087 23 C 6.765589 10.226713 11.217389 6.773261 8.003445 24 C 6.297203 9.318024 9.912791 5.616404 7.143529 25 C 4.981808 7.997855 8.974266 4.478138 6.119574 26 C 5.266008 2.375623 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033973 4.687413 29 C 7.840894 3.617635 2.352110 4.947476 5.162540 30 C 6.927191 2.343956 3.609552 4.798194 4.724126 31 C 5.606860 1.355061 4.068234 3.686641 3.691419 32 H 7.989820 6.935888 6.850172 4.793047 3.124563 33 H 6.787557 3.435592 5.061900 4.297450 2.136527 34 H 4.110212 4.783089 5.739215 0.977188 3.230073 35 H 2.843674 2.290841 6.229623 3.356775 4.117444 36 H 2.449404 7.251531 10.609176 6.046983 6.844217 37 H 4.424574 8.741820 11.366365 6.581579 7.293188 38 H 6.771749 10.820530 12.683028 7.988675 8.802944 39 H 7.122530 9.758341 9.752011 5.804460 7.472312 40 H 4.925498 7.378258 7.964824 3.630074 5.623273 41 H 6.562144 4.514155 2.590321 2.248489 3.778747 42 H 8.874428 4.505248 2.596165 5.991645 6.132076 43 H 7.368065 2.555185 4.509546 5.767775 5.454547 44 H 4.155991 2.315403 6.150321 3.361141 2.073026 45 H 3.492619 3.842519 6.773213 2.725883 2.042647 46 H 4.210571 4.652650 5.473502 2.625125 5.183273 47 H 3.465308 4.391185 6.574232 3.943024 5.961785 48 H 4.611167 3.470748 4.882389 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432217 0.000000 9 N 9.180693 11.266016 7.633309 0.000000 10 C 1.321701 1.358178 5.732460 9.951107 0.000000 11 C 2.203915 1.321597 5.668709 11.343284 2.086470 12 C 2.432577 3.602784 3.376640 10.052657 3.471741 13 C 3.301280 4.418383 2.972956 10.017342 4.295529 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940694 3.172761 10.364938 6.788753 16 C 4.705867 6.430171 1.304637 8.894602 5.979292 17 C 6.019009 8.034517 2.306626 7.760896 7.335296 18 C 5.233567 7.363960 1.378587 6.863107 6.539272 19 C 8.245633 10.389571 6.487468 1.163013 9.101161 20 C 5.623013 7.863530 2.462836 5.393642 6.844612 21 C 6.532181 8.787265 3.732538 4.832382 7.708861 22 C 7.258693 9.510342 4.877772 3.510083 8.326673 23 C 7.189272 9.399159 5.090238 2.592328 8.164236 24 C 6.370182 8.537826 4.251959 3.511639 7.347961 25 C 5.536023 7.732298 2.870938 4.834363 6.648160 26 C 4.037252 4.386133 4.430075 11.353620 4.670801 27 C 4.414884 4.498184 5.186820 11.521177 4.799501 28 C 5.503856 5.081559 6.536378 12.835306 5.652963 29 C 6.196283 5.542026 7.211426 13.926233 6.328019 30 C 5.934073 5.447012 6.692510 13.798061 6.230423 31 C 4.923370 4.889166 5.367316 12.578118 5.451629 32 H 2.100731 2.150797 6.350325 9.650691 1.081825 33 H 3.232730 2.148603 6.165634 12.289101 3.146427 34 H 3.241761 5.025676 1.920199 8.168919 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887756 8.923054 3.350449 7.716743 8.187718 37 H 6.896467 9.106716 4.073178 5.635865 8.097475 38 H 8.087401 10.319542 5.836200 3.491699 9.123145 39 H 6.634125 8.687594 4.891994 3.494971 7.491810 40 H 5.129389 7.219100 2.524412 5.648661 6.218997 41 H 4.202760 4.560323 4.929565 10.713066 4.599594 42 H 7.145103 6.270102 8.284602 14.927881 7.155438 43 H 6.730301 6.118323 7.453594 14.711014 6.999422 44 H 3.259957 3.959144 4.090248 10.984733 4.117629 45 H 2.517239 4.185974 2.765747 9.229143 3.746817 46 H 5.642991 6.971458 2.991174 9.638864 6.673583 47 H 6.639224 7.929341 3.469875 10.543112 7.748052 48 H 6.090166 6.953730 4.180072 11.327868 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212308 4.789184 4.818858 3.915598 4.673362 18 C 6.673988 4.387661 4.272270 3.671221 4.347378 19 C 10.380654 8.974900 8.933167 8.921608 9.263516 20 C 7.389530 5.369213 5.285664 4.934194 5.478726 21 C 8.377034 6.411815 6.530862 6.146938 6.769663 22 C 9.257470 7.492604 7.598031 7.345312 7.885369 23 C 9.261821 7.685200 7.633262 7.544547 7.934293 24 C 8.377625 6.841162 6.601973 6.599744 6.872353 25 C 7.400281 5.642015 5.346230 5.237602 5.562115 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738422 3.586334 2.534190 3.623005 3.665292 28 C 4.405990 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096026 30 C 4.381428 4.399276 3.851600 4.424443 4.636971 31 C 3.686115 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639458 33 H 1.081077 2.860789 3.591896 4.875291 5.920102 34 H 4.387217 2.659585 1.923776 2.478442 3.075065 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130620 5.747294 5.878158 4.951790 5.672472 37 H 8.617676 6.563655 6.822155 6.313203 7.047744 38 H 10.093557 8.353487 8.559685 8.276409 8.864257 39 H 8.628682 7.298815 6.943593 7.075685 7.214165 40 H 6.852819 5.155134 4.629940 4.613452 4.790141 41 H 4.023688 3.825699 2.725092 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059784 43 H 5.028744 5.080240 4.700942 5.099462 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029186 2.503015 3.718048 1.403014 22 C 5.979375 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402392 26 C 3.865349 6.248257 5.758514 10.297918 6.766873 27 C 4.873190 7.238631 6.555017 10.530689 7.372204 28 C 6.128029 8.531623 7.907974 11.865741 8.752138 29 C 6.579245 8.992233 8.555867 12.917003 9.551131 30 C 5.874658 8.222253 7.968544 12.737742 9.099772 31 C 4.533177 6.860410 6.616168 11.497047 7.771502 32 H 6.762819 7.931663 7.047679 8.894255 7.142142 33 H 5.733411 7.629110 7.224375 11.296856 8.087429 34 H 2.433856 4.184537 3.169449 7.105950 3.781331 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829290 2.742232 2.729808 4.583455 2.163039 38 H 6.867091 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034316 2.687010 4.593497 2.152080 41 H 4.889797 7.134986 6.275432 9.765562 6.905904 42 H 7.643511 10.058954 9.632283 13.934541 10.621398 43 H 6.520281 8.783564 8.671075 13.632543 9.877079 44 H 3.385063 5.144567 5.013273 9.890845 6.134807 45 H 2.553282 3.924045 3.538631 8.137551 4.485996 46 H 2.767200 4.798652 4.189571 8.574599 5.085537 47 H 2.690895 4.482729 4.394984 9.433019 5.580772 48 H 3.436289 5.707284 5.403940 10.242488 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081599 9.037363 7.929040 6.717924 27 C 8.704114 9.612667 9.368726 8.147026 7.061726 28 C 10.087423 10.996187 10.727835 9.484155 8.423182 29 C 10.850229 11.858674 11.716590 10.527373 9.385017 30 C 10.333484 11.441872 11.462634 10.367936 9.136653 31 C 8.979490 10.111666 10.193815 9.151516 7.888631 32 H 7.913710 8.364057 8.099018 7.338895 6.830142 33 H 9.102869 10.067577 10.128241 9.226210 8.169205 34 H 5.111066 6.005543 5.852686 4.735872 3.543509 35 H 6.804322 8.074475 8.403945 7.546634 6.171403 36 H 2.932414 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255294 9.049231 8.674145 7.400719 6.416713 42 H 11.927479 12.924907 12.753911 11.544070 10.423582 43 H 11.064543 12.225134 12.328829 11.279849 10.015882 44 H 7.099235 8.258189 8.572066 7.795144 6.558503 45 H 5.426101 6.528207 6.829026 6.110370 4.919293 46 H 6.442521 7.429532 7.308333 6.150646 4.920401 47 H 6.778745 7.934585 8.089213 7.123591 5.811786 48 H 7.832749 8.935561 8.935735 7.822558 6.540409 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641971 5.633954 6.461288 7.226141 7.233155 33 H 3.159578 3.675729 4.089454 4.089971 3.621215 34 H 3.196343 3.611276 4.996484 5.879399 5.636408 35 H 2.764714 4.042673 5.000778 5.057816 4.104748 36 H 7.302341 8.314803 9.602634 10.032606 9.217937 37 H 8.342175 9.147965 10.518381 11.167562 10.526379 38 H 10.059770 10.636400 12.022194 12.855329 12.392430 39 H 8.152420 8.185669 9.468501 10.604085 10.586477 40 H 5.899043 6.126385 7.465027 8.475718 8.319289 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990153 4.929830 4.987088 4.052826 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324068 3.654138 4.734221 5.439200 5.222371 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666692 3.192152 3.927896 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012590 4.964660 0.000000 35 H 2.833295 7.123864 4.786843 3.481434 0.000000 36 H 7.858160 8.734137 8.552667 5.226871 5.206688 37 H 9.148971 8.367984 9.279028 5.639147 6.817557 38 H 11.046147 9.117413 10.907631 7.028887 8.943163 39 H 9.447338 7.395294 9.501462 5.023920 8.084840 40 H 7.130749 6.469628 7.582268 2.759462 5.630028 41 H 3.369485 5.291257 4.230542 3.170956 4.522797 42 H 3.390732 8.010133 4.857155 6.933383 6.064861 43 H 2.136296 8.022633 4.128647 6.557717 4.576864 44 H 2.807658 5.154800 2.684978 3.642344 2.563057 45 H 4.106987 4.595870 3.790688 2.555956 3.020456 46 H 4.248093 7.417254 6.255344 2.653778 3.062839 47 H 4.428316 8.595657 6.840215 3.884644 2.513980 48 H 3.064998 7.890093 5.743619 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313145 0.000000 38 H 4.713089 2.457440 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809938 10.094667 7.337692 5.436651 42 H 11.095403 12.250692 13.926893 11.579338 9.494005 43 H 9.730044 11.174303 13.144506 11.550563 9.240095 44 H 6.035827 7.110395 9.065764 8.310232 6.115998 45 H 4.829710 5.526719 7.346545 6.682429 4.607638 46 H 5.809677 6.878672 8.454961 6.376962 4.040917 47 H 5.372872 6.965428 8.864077 7.541852 5.154616 48 H 6.703386 8.112801 9.924999 8.087712 5.702598 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987245 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494980 6.393854 6.057146 4.767436 4.407279 47 H 4.896818 6.873349 5.984929 4.911369 4.822661 48 H 3.556674 5.131636 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495585400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000001 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2061. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3052 2483. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000183 0.000000078 -0.000000052 2 9 0.000000184 0.000000720 0.000000377 3 9 0.000000093 0.000000792 0.000000202 4 8 -0.000000030 0.000000166 0.000000029 5 7 0.000000314 -0.000000088 0.000000580 6 7 0.000000083 -0.000000184 0.000000353 7 7 0.000000470 -0.000000010 0.000000728 8 7 -0.000000001 -0.000000294 0.000000005 9 7 -0.000000351 -0.000001493 -0.000000678 10 6 0.000000291 -0.000000315 0.000000646 11 6 0.000000202 0.000000060 0.000000668 12 6 0.000000262 0.000000236 0.000000309 13 6 0.000000064 0.000000174 0.000000168 14 6 -0.000000021 0.000000387 -0.000000133 15 6 -0.000000127 0.000000539 -0.000000256 16 6 -0.000000088 0.000000071 -0.000000065 17 6 -0.000000018 -0.000000317 -0.000000289 18 6 -0.000000114 -0.000000176 -0.000000418 19 6 -0.000000519 -0.000001215 -0.000000788 20 6 -0.000000260 -0.000000528 -0.000000410 21 6 -0.000000225 -0.000000793 -0.000000473 22 6 -0.000000297 -0.000001028 -0.000000451 23 6 -0.000000251 -0.000001053 -0.000000546 24 6 -0.000000266 -0.000000827 -0.000000508 25 6 -0.000000362 -0.000000510 -0.000000452 26 6 0.000000123 0.000000495 0.000000247 27 6 0.000000139 0.000000516 0.000000109 28 6 0.000000135 0.000000824 0.000000134 29 6 0.000000211 0.000000942 0.000000419 30 6 0.000000261 0.000000926 0.000000410 31 6 0.000000171 0.000000754 0.000000233 32 1 0.000000320 -0.000000456 0.000000619 33 1 0.000000363 0.000000323 0.000000736 34 1 -0.000000012 -0.000000050 -0.000000179 35 1 0.000000047 0.000000458 0.000000080 36 1 -0.000000170 -0.000000316 -0.000000329 37 1 -0.000000170 -0.000000801 -0.000000319 38 1 -0.000000296 -0.000001192 -0.000000494 39 1 -0.000000339 -0.000000797 -0.000000613 40 1 -0.000000221 -0.000000388 -0.000000421 41 1 0.000000044 0.000000368 0.000000065 42 1 0.000000248 0.000001142 0.000000422 43 1 0.000000316 0.000001077 0.000000518 44 1 0.000000222 0.000000207 0.000000501 45 1 0.000000151 -0.000000060 0.000000264 46 1 -0.000000140 0.000000385 -0.000000350 47 1 -0.000000173 0.000000547 -0.000000377 48 1 -0.000000081 0.000000705 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001493 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000046 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -1.50D-11 DEPred=-8.03D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.05125859D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 -0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 -0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00000 0.00000 -1.56632 D15 2.57044 0.00000 0.00000 0.00000 0.00000 2.57044 D16 0.53113 0.00000 0.00000 0.00000 0.00000 0.53114 D17 1.54006 0.00000 0.00000 0.00000 0.00000 1.54006 D18 -0.60637 -0.00000 0.00000 -0.00000 -0.00000 -0.60637 D19 -2.64567 -0.00000 0.00000 -0.00000 -0.00000 -2.64567 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01368 0.00000 0.00000 0.00000 0.00000 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0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.594846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964724 7.977453 6.695193 2 9 0 -2.003124 10.812781 2.790491 3 9 0 2.382330 9.359610 -0.049474 4 8 0 1.084524 8.430847 4.470814 5 7 0 1.112620 11.208228 5.094552 6 7 0 2.114133 10.936087 5.958477 7 7 0 2.699044 12.629211 4.575606 8 7 0 -0.487530 7.380560 6.491537 9 7 0 3.764030 4.202924 11.977360 10 6 0 3.038421 11.812916 5.606690 11 6 0 1.479363 12.215159 4.279703 12 6 0 -0.110883 10.438684 5.110350 13 6 0 -0.054232 9.196517 4.177880 14 6 0 -1.351270 8.341296 4.376553 15 6 0 -1.364439 7.115307 3.453919 16 6 0 -1.472847 7.893718 5.807506 17 6 0 -2.182973 7.278215 8.052153 18 6 0 -0.862872 7.032146 7.771469 19 6 0 2.980640 4.685595 11.266073 20 6 0 0.124823 6.437177 8.682566 21 6 0 -0.109526 6.367883 10.064133 22 6 0 0.820624 5.792445 10.914126 23 6 0 2.016766 5.277922 10.392554 24 6 0 2.266470 5.349286 9.015136 25 6 0 1.326693 5.924103 8.173678 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183166 9.291826 1.968383 28 6 0 1.294973 9.718858 0.653792 29 6 0 0.327564 10.500709 0.041346 30 6 0 -0.791196 10.863467 0.784801 31 6 0 -0.900686 10.436261 2.098352 32 1 0 3.989789 11.868456 6.118705 33 1 0 0.834743 12.611517 3.507633 34 1 0 0.911035 7.992838 5.326936 35 1 0 -2.211547 8.973732 4.140465 36 1 0 -2.733159 7.070285 8.958597 37 1 0 -1.019406 6.782773 10.485353 38 1 0 0.631873 5.746148 11.981244 39 1 0 3.191868 4.952056 8.611910 40 1 0 1.515564 5.972997 7.107185 41 1 0 1.958829 8.682236 2.414583 42 1 0 0.449148 10.815772 -0.988876 43 1 0 -1.580373 11.473022 0.358550 44 1 0 -0.939869 11.090004 4.828564 45 1 0 -0.258174 10.114519 6.141992 46 1 0 -0.481622 6.497546 3.633668 47 1 0 -2.257034 6.511276 3.636144 48 1 0 -1.367293 7.422580 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920413 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642181 4.246253 4.793736 0.000000 5 N 5.442857 3.895246 5.611645 2.846697 0.000000 6 N 5.923770 5.196455 6.217129 3.090221 1.350354 7 N 7.629533 5.347563 5.672915 4.499324 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377566 9 N 9.350107 12.702317 13.158467 9.022379 10.172380 10 C 7.206481 5.860753 6.200110 4.067717 2.082461 11 C 6.598686 4.038828 5.264151 3.809650 1.346250 12 C 4.088251 3.016997 5.831320 2.422687 1.445478 13 C 4.036576 2.887098 4.882003 1.403149 2.499762 14 C 2.848106 3.008113 5.879323 2.439262 3.847802 15 C 3.716190 3.810429 5.599012 2.960091 5.057618 16 C 1.738016 4.231371 7.163479 2.935200 4.263674 17 C 1.715054 6.341182 9.529457 4.983080 5.920586 18 C 2.543572 6.356377 8.781547 4.079588 5.339299 19 C 8.190033 11.585155 12.257487 7.987347 9.171800 20 C 3.983391 7.641376 9.480795 4.757584 6.050828 21 C 4.700280 8.732051 10.837196 6.080033 7.044098 22 C 6.074744 9.958453 11.634609 6.967574 7.955087 23 C 6.765589 10.226708 11.217387 6.773258 8.003427 24 C 6.297204 9.318015 9.912783 5.616393 7.143497 25 C 4.981809 7.997847 8.974258 4.478126 6.119544 26 C 5.266011 2.375624 3.626511 2.358306 3.022818 27 C 6.424586 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927196 2.343956 3.609552 4.798193 4.724123 31 C 5.606865 1.355062 4.068234 3.686641 3.691415 32 H 7.989837 6.935882 6.850158 4.793043 3.124562 33 H 6.787565 3.435583 5.061910 4.297454 2.136527 34 H 4.110216 4.783091 5.739212 0.977188 3.230073 35 H 2.843674 2.290846 6.229622 3.356775 4.117444 36 H 2.449402 7.251535 10.609174 6.046985 6.844226 37 H 4.424571 8.741829 11.366374 6.581591 7.293211 38 H 6.771748 10.820533 12.683035 7.988683 8.802952 39 H 7.122532 9.758327 9.751997 5.804443 7.472266 40 H 4.925501 7.378246 7.964809 3.630051 5.623228 41 H 6.562143 4.514155 2.590321 2.248487 3.778749 42 H 8.874430 4.505248 2.596166 5.991643 6.132073 43 H 7.368071 2.555185 4.509546 5.767774 5.454543 44 H 4.155998 2.315406 6.150327 3.361141 2.073026 45 H 3.492634 3.842523 6.773212 2.725880 2.042647 46 H 4.210565 4.652652 5.473497 2.625125 5.183273 47 H 3.465298 4.391190 6.574229 3.943024 5.961786 48 H 4.611161 3.470751 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432214 0.000000 9 N 9.180664 11.265988 7.633308 0.000000 10 C 1.321701 1.358178 5.732457 9.951077 0.000000 11 C 2.203915 1.321597 5.668705 11.343260 2.086470 12 C 2.432576 3.602784 3.376635 10.052636 3.471741 13 C 3.301278 4.418382 2.972954 10.017335 4.295527 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742093 6.940692 3.172767 10.364951 6.788750 16 C 4.705871 6.430174 1.304637 8.894602 5.979296 17 C 6.019022 8.034527 2.306626 7.760896 7.335309 18 C 5.233570 7.363961 1.378587 6.863107 6.539275 19 C 8.245609 10.389547 6.487468 1.163013 9.101135 20 C 5.623007 7.863525 2.462835 5.393643 6.844607 21 C 6.532194 8.787276 3.732539 4.832382 7.708875 22 C 7.258697 9.510346 4.877773 3.510083 8.326679 23 C 7.189253 9.399141 5.090238 2.592327 8.164217 24 C 6.370142 8.537790 4.251957 3.511639 7.347920 25 C 5.535988 7.732267 2.870936 4.834363 6.648125 26 C 4.037247 4.386128 4.430074 11.353614 4.670795 27 C 4.414878 4.498182 5.186818 11.521172 4.799495 28 C 5.503849 5.081554 6.536377 12.835302 5.652954 29 C 6.196275 5.542017 7.211426 13.926228 6.328008 30 C 5.934066 5.447002 6.692510 13.798055 6.230412 31 C 4.923365 4.889158 5.367316 12.578111 5.451621 32 H 2.100731 2.150797 6.350323 9.650658 1.081825 33 H 3.232730 2.148603 6.165630 12.289078 3.146427 34 H 3.241760 5.025677 1.920199 8.168915 4.381442 35 H 5.086012 6.137245 3.322344 10.949203 6.145970 36 H 6.887771 8.923066 3.350449 7.716746 8.187733 37 H 6.896498 9.106746 4.073181 5.635865 8.097509 38 H 8.087415 10.319556 5.836202 3.491699 9.123163 39 H 6.634067 8.687539 4.891992 3.494972 7.491748 40 H 5.129335 7.219051 2.524409 5.648661 6.218941 41 H 4.202756 4.560324 4.929563 10.713062 4.599590 42 H 7.145094 6.270091 8.284602 14.927876 7.155426 43 H 6.730294 6.118311 7.453595 14.711007 6.999411 44 H 3.259957 3.959145 4.090240 10.984709 4.117630 45 H 2.517239 4.185974 2.765740 9.229117 3.746818 46 H 5.642989 6.971456 2.991181 9.638882 6.673581 47 H 6.639224 7.929340 3.469881 10.543130 7.748051 48 H 6.090164 6.953726 4.180076 11.327882 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452025 2.969482 2.522981 1.504239 2.481340 17 C 7.212315 4.789188 4.818859 3.915598 4.673359 18 C 6.673988 4.387658 4.272269 3.671221 4.347381 19 C 10.380633 8.974881 8.933160 8.921608 9.263529 20 C 7.389524 5.369204 5.285661 4.934194 5.478732 21 C 8.377042 6.411817 6.530866 6.146939 6.769666 22 C 9.257470 7.492601 7.598032 7.345314 7.885376 23 C 9.261804 7.685183 7.633256 7.544548 7.934304 24 C 8.377593 6.841135 6.601961 6.599744 6.872369 25 C 7.400252 5.641990 5.346218 5.237602 5.562129 26 C 3.316566 2.517996 1.524988 2.537873 2.998596 27 C 3.738424 3.586335 2.534189 3.623003 3.665289 28 C 4.405990 4.728159 3.809514 4.770663 4.657431 29 C 4.714833 5.088308 4.354032 5.125969 5.096025 30 C 4.381421 4.399277 3.851600 4.424445 4.636972 31 C 3.686109 3.113827 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221127 6.633466 7.639455 33 H 1.081077 2.860789 3.591898 4.875291 5.920102 34 H 4.387219 2.659585 1.923776 2.478443 3.075066 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130628 5.747299 5.878160 4.951789 5.672469 37 H 8.617700 6.563669 6.822165 6.313206 7.047743 38 H 10.093566 8.353489 8.559689 8.276411 8.864261 39 H 8.628635 7.298779 6.943575 7.075684 7.214184 40 H 6.852776 5.155098 4.629921 4.613451 4.790160 41 H 4.023694 3.825700 2.725091 3.862942 3.818324 42 H 5.547752 6.136480 5.437900 6.176760 6.059783 43 H 5.028736 5.080241 4.700943 5.099465 5.349544 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078974 4.224998 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029184 2.503015 3.718048 1.403014 22 C 5.979375 4.406812 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801318 24 C 5.544863 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248259 5.758514 10.297912 6.766871 27 C 4.873189 7.238631 6.555016 10.530685 7.372202 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579246 8.992234 8.555867 12.916999 9.551130 30 C 5.874660 8.222255 7.968544 12.737736 9.099771 31 C 4.533179 6.860412 6.616169 11.497042 7.771500 32 H 6.762823 7.931678 7.047683 8.894227 7.142138 33 H 5.733412 7.629114 7.224374 11.296836 8.087422 34 H 2.433858 4.184540 3.169451 7.105946 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829292 2.742227 2.729808 4.583454 2.163039 38 H 6.867091 5.070339 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675855 3.408422 40 H 3.782715 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275430 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520284 8.783567 8.671076 13.632537 9.877078 44 H 3.385061 5.144567 5.013266 9.890823 6.134795 45 H 2.553285 3.924052 3.538627 8.137527 4.485984 46 H 2.767200 4.798650 4.189576 8.574615 5.085547 47 H 2.690894 4.482724 4.394987 9.433036 5.580781 48 H 3.436289 5.707281 5.403943 10.242501 6.526977 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081601 9.037359 7.929030 6.717915 27 C 8.704118 9.612670 9.368723 8.147017 7.061717 28 C 10.087427 10.996190 10.727833 9.484147 8.423174 29 C 10.850233 11.858676 11.716587 10.527365 9.385009 30 C 10.333488 11.441873 11.462630 10.367928 9.136645 31 C 8.979494 10.111667 10.193811 9.151507 7.888623 32 H 7.913728 8.364065 8.098997 7.338850 6.830105 33 H 9.102873 10.067576 10.128225 9.226181 8.169180 34 H 5.111072 6.005547 5.852683 4.735862 3.543498 35 H 6.804321 8.074474 8.403943 7.546632 6.171401 36 H 2.932411 4.252804 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874060 3.395289 2.143164 1.084191 41 H 8.255298 9.049235 8.674142 7.400709 6.416703 42 H 11.927483 12.924909 12.753908 11.544063 10.423575 43 H 11.064546 12.225135 12.328825 11.279841 10.015875 44 H 7.099231 8.258180 8.572047 7.795116 6.558478 45 H 5.426101 6.528200 6.829005 6.110337 4.919262 46 H 6.442526 7.429541 7.308349 6.150666 4.920419 47 H 6.778747 7.934591 8.089228 7.123613 5.811806 48 H 7.832753 8.935567 8.935746 7.822572 6.540422 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641964 5.633945 6.461275 7.226127 7.233143 33 H 3.159580 3.675737 4.089461 4.089974 3.621211 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000779 5.057817 4.104751 36 H 7.302342 8.314802 9.602634 10.032606 9.217939 37 H 8.342185 9.147975 10.518390 11.167571 10.526388 38 H 10.059775 10.636406 12.022200 12.855334 12.392434 39 H 8.152405 8.185654 9.468487 10.604072 10.586464 40 H 5.899028 6.126369 7.465013 8.475706 8.319277 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929836 4.987094 4.052831 45 H 3.462661 4.491469 5.717443 6.140856 5.435488 46 H 3.324067 3.654134 4.734217 5.439198 5.222370 47 H 4.008189 4.727352 5.639128 5.959722 5.405590 48 H 2.666691 3.192150 3.927894 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490852 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012588 4.964663 0.000000 35 H 2.833298 7.123864 4.786840 3.481434 0.000000 36 H 7.858162 8.734155 8.552671 5.226875 5.206686 37 H 9.148981 8.368024 9.279046 5.639160 6.817558 38 H 11.046151 9.117435 10.907636 7.028895 8.943162 39 H 9.447324 7.395224 9.501422 5.023903 8.084837 40 H 7.130736 6.469568 7.582231 2.759438 5.630026 41 H 3.369485 5.291250 4.230553 3.170953 4.522795 42 H 3.390732 8.010118 4.857157 6.933382 6.064862 43 H 2.136296 8.022621 4.128641 6.557717 4.576867 44 H 2.807663 5.154801 2.684978 3.642343 2.563056 45 H 4.106989 4.595870 3.790688 2.555953 3.020459 46 H 4.248093 7.417250 6.255345 2.653779 3.062839 47 H 4.428318 8.595655 6.840215 3.884645 2.513980 48 H 3.064999 7.890088 5.743619 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809947 10.094674 7.337676 5.436632 42 H 11.095404 12.250701 13.926898 11.579325 9.493994 43 H 9.730047 11.174312 13.144509 11.550551 9.240085 44 H 6.035827 7.110403 9.065760 8.310196 6.115965 45 H 4.829718 5.526734 7.346544 6.682387 4.607596 46 H 5.809674 6.878673 8.454968 6.376986 4.040943 47 H 5.372867 6.965422 8.864079 7.541880 5.154645 48 H 6.703382 8.112801 9.925003 8.087730 5.702616 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987251 4.531884 0.000000 45 H 4.567288 7.200093 6.086209 1.772392 0.000000 46 H 3.494974 6.393851 6.057146 4.767436 4.407279 47 H 4.896813 6.873349 5.984933 4.911369 4.822663 48 H 3.556671 5.131635 4.543203 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722161 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499477454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000003 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2254 200. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 0.000000082 -0.000000184 2 9 0.000000259 0.000000650 0.000000411 3 9 0.000000132 0.000000811 0.000000128 4 8 0.000000014 0.000000053 -0.000000034 5 7 0.000000213 0.000000063 0.000000422 6 7 0.000000311 -0.000000288 0.000000490 7 7 0.000000294 -0.000000063 0.000000748 8 7 -0.000000261 0.000000046 -0.000000324 9 7 -0.000000496 -0.000001449 -0.000000802 10 6 0.000000282 -0.000000261 0.000000609 11 6 0.000000423 0.000000137 0.000000668 12 6 0.000000098 -0.000000010 0.000000374 13 6 0.000000080 0.000000346 0.000000067 14 6 0.000000007 0.000000318 -0.000000001 15 6 -0.000000093 0.000000475 -0.000000275 16 6 0.000000055 0.000000108 -0.000000187 17 6 -0.000000194 -0.000000188 -0.000000160 18 6 -0.000000137 -0.000000411 -0.000000234 19 6 -0.000000250 -0.000001329 -0.000000546 20 6 -0.000000171 -0.000000587 -0.000000323 21 6 -0.000000212 -0.000000771 -0.000000360 22 6 -0.000000294 -0.000000998 -0.000000501 23 6 -0.000000400 -0.000001002 -0.000000597 24 6 -0.000000345 -0.000000780 -0.000000630 25 6 -0.000000188 -0.000000615 -0.000000441 26 6 0.000000115 0.000000527 0.000000151 27 6 0.000000050 0.000000579 0.000000173 28 6 0.000000150 0.000000719 0.000000310 29 6 0.000000221 0.000000994 0.000000288 30 6 0.000000226 0.000000944 0.000000402 31 6 0.000000218 0.000000660 0.000000438 32 1 0.000000271 -0.000000423 0.000000622 33 1 0.000000396 0.000000287 0.000000729 34 1 -0.000000076 -0.000000004 -0.000000019 35 1 0.000000044 0.000000471 0.000000048 36 1 -0.000000144 -0.000000383 -0.000000239 37 1 -0.000000205 -0.000000758 -0.000000312 38 1 -0.000000285 -0.000001193 -0.000000488 39 1 -0.000000336 -0.000000838 -0.000000613 40 1 -0.000000248 -0.000000413 -0.000000459 41 1 0.000000022 0.000000432 0.000000014 42 1 0.000000251 0.000001141 0.000000395 43 1 0.000000278 0.000001087 0.000000508 44 1 0.000000237 0.000000242 0.000000394 45 1 0.000000121 -0.000000074 0.000000292 46 1 -0.000000192 0.000000412 -0.000000382 47 1 -0.000000163 0.000000565 -0.000000375 48 1 -0.000000071 0.000000690 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000040 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 3.27D-11 DEPred=-6.59D-12 R=-4.96D+00 Trust test=-4.96D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.51155647D-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= 2.25815733D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 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0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.369324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977467 6.695198 2 9 0 -2.003128 10.812769 2.790484 3 9 0 2.382337 9.359616 -0.049472 4 8 0 1.084528 8.430855 4.470818 5 7 0 1.112613 11.208237 5.094551 6 7 0 2.114122 10.936103 5.958483 7 7 0 2.699034 12.629224 4.575609 8 7 0 -0.487527 7.380562 6.491538 9 7 0 3.764021 4.202893 11.977353 10 6 0 3.038408 11.812935 5.606699 11 6 0 1.479357 12.215166 4.279700 12 6 0 -0.110889 10.438690 5.110345 13 6 0 -0.054231 9.196521 4.177880 14 6 0 -1.351266 8.341295 4.376553 15 6 0 -1.364429 7.115303 3.453924 16 6 0 -1.472842 7.893722 5.807508 17 6 0 -2.182967 7.278228 8.052158 18 6 0 -0.862868 7.032152 7.771472 19 6 0 2.980634 4.685572 11.266068 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109513 6.367901 10.064137 22 6 0 0.820633 5.792455 10.914128 23 6 0 2.016763 5.277907 10.392551 24 6 0 2.266457 5.349255 9.015129 25 6 0 1.326683 5.924079 8.173674 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183171 9.291830 1.968384 28 6 0 1.294977 9.718860 0.653792 29 6 0 0.327564 10.500703 0.041343 30 6 0 -0.791199 10.863457 0.784795 31 6 0 -0.900688 10.436254 2.098348 32 1 0 3.989772 11.868481 6.118720 33 1 0 0.834740 12.611518 3.507624 34 1 0 0.911038 7.992847 5.326941 35 1 0 -2.211545 8.973727 4.140462 36 1 0 -2.733152 7.070301 8.958604 37 1 0 -1.019384 6.782810 10.485359 38 1 0 0.631890 5.746170 11.981247 39 1 0 3.191846 4.952005 8.611900 40 1 0 1.515546 5.972960 7.107179 41 1 0 1.958837 8.682246 2.414586 42 1 0 0.449148 10.815765 -0.988880 43 1 0 -1.580379 11.473007 0.358543 44 1 0 -0.939874 11.090007 4.828552 45 1 0 -0.258184 10.114528 6.141988 46 1 0 -0.481610 6.497545 3.633677 47 1 0 -2.257022 6.511270 3.636148 48 1 0 -1.367282 7.422573 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920405 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246252 4.793738 0.000000 5 N 5.442846 3.895249 5.611645 2.846696 0.000000 6 N 5.923756 5.196458 6.217136 3.090223 1.350354 7 N 7.629521 5.347571 5.672919 4.499324 2.192085 8 N 2.556217 5.270189 7.411989 2.767270 4.377570 9 N 9.350106 12.702324 13.158471 9.022384 10.172403 10 C 7.206467 5.860758 6.200118 4.067719 2.082461 11 C 6.598676 4.038835 5.264149 3.809649 1.346250 12 C 4.088241 3.016996 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879325 2.439262 3.847801 15 C 3.716196 3.810426 5.599015 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935199 4.263671 17 C 1.715054 6.341178 9.529458 4.983078 5.920579 18 C 2.543572 6.356375 8.781549 4.079588 5.339299 19 C 8.190032 11.585161 12.257491 7.987352 9.171820 20 C 3.983391 7.641377 9.480797 4.757584 6.050835 21 C 4.700281 8.732048 10.837193 6.080027 7.044092 22 C 6.074745 9.958452 11.634606 6.967570 7.955088 23 C 6.765589 10.226712 11.217390 6.773261 8.003443 24 C 6.297203 9.318023 9.912791 5.616403 7.143526 25 C 4.981808 7.997854 8.974266 4.478137 6.119571 26 C 5.266008 2.375623 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033973 4.687413 29 C 7.840894 3.617635 2.352110 4.947476 5.162540 30 C 6.927191 2.343956 3.609552 4.798194 4.724126 31 C 5.606861 1.355061 4.068234 3.686641 3.691418 32 H 7.989822 6.935888 6.850171 4.793047 3.124562 33 H 6.787558 3.435591 5.061902 4.297450 2.136527 34 H 4.110212 4.783089 5.739215 0.977188 3.230073 35 H 2.843674 2.290841 6.229623 3.356775 4.117444 36 H 2.449404 7.251531 10.609176 6.046983 6.844218 37 H 4.424573 8.741820 11.366367 6.581580 7.293190 38 H 6.771749 10.820530 12.683030 7.988677 8.802946 39 H 7.122530 9.758340 9.752010 5.804459 7.472308 40 H 4.925498 7.378257 7.964823 3.630072 5.623268 41 H 6.562144 4.514155 2.590321 2.248489 3.778748 42 H 8.874428 4.505248 2.596165 5.991645 6.132076 43 H 7.368066 2.555185 4.509546 5.767775 5.454547 44 H 4.155991 2.315403 6.150322 3.361141 2.073026 45 H 3.492620 3.842519 6.773213 2.725883 2.042647 46 H 4.210571 4.652650 5.473502 2.625125 5.183273 47 H 3.465307 4.391186 6.574232 3.943024 5.961785 48 H 4.611167 3.470748 4.882389 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432217 0.000000 9 N 9.180691 11.266014 7.633309 0.000000 10 C 1.321701 1.358179 5.732459 9.951105 0.000000 11 C 2.203915 1.321597 5.668708 11.343283 2.086470 12 C 2.432577 3.602784 3.376640 10.052655 3.471741 13 C 3.301280 4.418383 2.972956 10.017342 4.295528 14 C 4.609169 5.901770 2.478350 10.053094 5.730164 15 C 5.742094 6.940694 3.172762 10.364939 6.788752 16 C 4.705867 6.430172 1.304637 8.894602 5.979292 17 C 6.019011 8.034518 2.306626 7.760895 7.335298 18 C 5.233568 7.363960 1.378587 6.863107 6.539273 19 C 8.245632 10.389570 6.487468 1.163013 9.101160 20 C 5.623013 7.863530 2.462836 5.393642 6.844612 21 C 6.532183 8.787266 3.732538 4.832382 7.708863 22 C 7.258694 9.510343 4.877772 3.510083 8.326675 23 C 7.189271 9.399158 5.090238 2.592328 8.164235 24 C 6.370178 8.537823 4.251958 3.511639 7.347957 25 C 5.536020 7.732296 2.870937 4.834363 6.648157 26 C 4.037251 4.386133 4.430075 11.353620 4.670800 27 C 4.414883 4.498184 5.186820 11.521177 4.799501 28 C 5.503856 5.081559 6.536378 12.835307 5.652962 29 C 6.196282 5.542025 7.211426 13.926234 6.328018 30 C 5.934073 5.447011 6.692510 13.798061 6.230422 31 C 4.923370 4.889165 5.367316 12.578117 5.451628 32 H 2.100731 2.150797 6.350324 9.650689 1.081825 33 H 3.232730 2.148603 6.165633 12.289100 3.146427 34 H 3.241761 5.025676 1.920199 8.168919 4.381443 35 H 5.086012 6.137247 3.322344 10.949205 6.145971 36 H 6.887758 8.923055 3.350449 7.716743 8.187720 37 H 6.896470 9.106719 4.073179 5.635865 8.097479 38 H 8.087404 10.319544 5.836200 3.491699 9.123148 39 H 6.634119 8.687589 4.891994 3.494971 7.491805 40 H 5.129384 7.219096 2.524412 5.648661 6.218991 41 H 4.202760 4.560323 4.929565 10.713067 4.599594 42 H 7.145102 6.270101 8.284602 14.927882 7.155437 43 H 6.730300 6.118322 7.453594 14.711013 6.999421 44 H 3.259957 3.959144 4.090247 10.984731 4.117629 45 H 2.517239 4.185974 2.765747 9.229141 3.746817 46 H 5.642991 6.971458 2.991175 9.638866 6.673583 47 H 6.639224 7.929341 3.469875 10.543114 7.748052 48 H 6.090166 6.953729 4.180072 11.327870 6.995304 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969480 2.522980 1.504239 2.481340 17 C 7.212309 4.789184 4.818858 3.915598 4.673362 18 C 6.673989 4.387661 4.272270 3.671221 4.347378 19 C 10.380653 8.974898 8.933167 8.921608 9.263518 20 C 7.389530 5.369212 5.285664 4.934194 5.478726 21 C 8.377036 6.411815 6.530863 6.146938 6.769663 22 C 9.257470 7.492604 7.598031 7.345312 7.885370 23 C 9.261820 7.685199 7.633262 7.544548 7.934294 24 C 8.377622 6.841160 6.601972 6.599744 6.872355 25 C 7.400278 5.642013 5.346229 5.237602 5.562116 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738422 3.586334 2.534190 3.623005 3.665291 28 C 4.405990 4.728158 3.809514 4.770664 4.657433 29 C 4.714836 5.088307 4.354032 5.125969 5.096026 30 C 4.381427 4.399276 3.851600 4.424443 4.636971 31 C 3.686114 3.113826 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591897 4.875291 5.920102 34 H 4.387217 2.659585 1.923776 2.478442 3.075065 35 H 4.914170 2.738530 2.169110 1.093521 2.154688 36 H 8.130621 5.747295 5.878159 4.951790 5.672471 37 H 8.617679 6.563657 6.822156 6.313203 7.047743 38 H 10.093559 8.353487 8.559686 8.276410 8.864257 39 H 8.628678 7.298811 6.943591 7.075685 7.214167 40 H 6.852815 5.155131 4.629939 4.613452 4.790143 41 H 4.023689 3.825699 2.725092 3.862945 3.818328 42 H 5.547756 6.136479 5.437900 6.176760 6.059784 43 H 5.028744 5.080240 4.700942 5.099462 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865349 6.248258 5.758514 10.297918 6.766873 27 C 4.873190 7.238631 6.555017 10.530689 7.372204 28 C 6.128029 8.531623 7.907975 11.865742 8.752138 29 C 6.579245 8.992234 8.555867 12.917004 9.551131 30 C 5.874658 8.222253 7.968544 12.737742 9.099772 31 C 4.533177 6.860410 6.616168 11.497047 7.771502 32 H 6.762819 7.931665 7.047680 8.894253 7.142142 33 H 5.733411 7.629110 7.224375 11.296855 8.087429 34 H 2.433856 4.184537 3.169449 7.105950 3.781331 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034316 2.687010 4.593497 2.152080 41 H 4.889796 7.134986 6.275433 9.765562 6.905905 42 H 7.643511 10.058954 9.632283 13.934541 10.621399 43 H 6.520281 8.783564 8.671075 13.632543 9.877079 44 H 3.385062 5.144567 5.013272 9.890844 6.134806 45 H 2.553282 3.924046 3.538630 8.137549 4.485995 46 H 2.767200 4.798652 4.189572 8.574601 5.085538 47 H 2.690895 4.482728 4.394984 9.433021 5.580773 48 H 3.436289 5.707284 5.403940 10.242490 6.526972 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039563 9.081600 9.037363 7.929040 6.717924 27 C 8.704114 9.612668 9.368727 8.147026 7.061726 28 C 10.087423 10.996188 10.727836 9.484155 8.423182 29 C 10.850230 11.858675 11.716591 10.527373 9.385017 30 C 10.333484 11.441872 11.462634 10.367936 9.136652 31 C 8.979490 10.111666 10.193815 9.151516 7.888631 32 H 7.913712 8.364058 8.099017 7.338891 6.830139 33 H 9.102869 10.067577 10.128240 9.226207 8.169203 34 H 5.111067 6.005544 5.852686 4.735871 3.543509 35 H 6.804321 8.074475 8.403945 7.546634 6.171403 36 H 2.932413 4.252805 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255295 9.049232 8.674146 7.400719 6.416713 42 H 11.927480 12.924908 12.753911 11.544070 10.423582 43 H 11.064543 12.225134 12.328828 11.279849 10.015882 44 H 7.099235 8.258188 8.572065 7.795141 6.558501 45 H 5.426101 6.528206 6.829024 6.110367 4.919290 46 H 6.442521 7.429533 7.308335 6.150648 4.920403 47 H 6.778745 7.934585 8.089215 7.123593 5.811788 48 H 7.832749 8.935561 8.935736 7.822559 6.540411 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641971 5.633953 6.461287 7.226140 7.233154 33 H 3.159579 3.675730 4.089455 4.089972 3.621214 34 H 3.196343 3.611276 4.996484 5.879399 5.636408 35 H 2.764714 4.042673 5.000778 5.057816 4.104748 36 H 7.302341 8.314803 9.602634 10.032606 9.217937 37 H 8.342177 9.147966 10.518382 11.167563 10.526380 38 H 10.059771 10.636402 12.022196 12.855330 12.392431 39 H 8.152419 8.185668 9.468501 10.604085 10.586476 40 H 5.899042 6.126384 7.465026 8.475718 8.319289 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990153 4.929830 4.987088 4.052826 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324068 3.654138 4.734221 5.439200 5.222371 47 H 4.008190 4.727355 5.639130 5.959722 5.405589 48 H 2.666692 3.192152 3.927896 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490860 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012590 4.964661 0.000000 35 H 2.833295 7.123864 4.786843 3.481434 0.000000 36 H 7.858160 8.734139 8.552667 5.226872 5.206688 37 H 9.148972 8.367989 9.279030 5.639148 6.817557 38 H 11.046148 9.117417 10.907632 7.028888 8.943163 39 H 9.447337 7.395287 9.501459 5.023919 8.084840 40 H 7.130748 6.469622 7.582265 2.759460 5.630028 41 H 3.369485 5.291257 4.230544 3.170956 4.522797 42 H 3.390732 8.010132 4.857156 6.933383 6.064861 43 H 2.136296 8.022632 4.128647 6.557717 4.576864 44 H 2.807658 5.154800 2.684977 3.642344 2.563056 45 H 4.106987 4.595870 3.790688 2.555956 3.020456 46 H 4.248093 7.417254 6.255344 2.653778 3.062839 47 H 4.428316 8.595657 6.840215 3.884644 2.513980 48 H 3.064998 7.890092 5.743619 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313144 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762706 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809939 10.094668 7.337691 5.436650 42 H 11.095403 12.250693 13.926894 11.579337 9.494005 43 H 9.730044 11.174304 13.144506 11.550563 9.240095 44 H 6.035827 7.110396 9.065764 8.310229 6.115995 45 H 4.829711 5.526721 7.346545 6.682426 4.607634 46 H 5.809676 6.878672 8.454962 6.376965 4.040920 47 H 5.372871 6.965427 8.864077 7.541855 5.154619 48 H 6.703385 8.112801 9.924999 8.087714 5.702601 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475162 5.987246 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494980 6.393853 6.057146 4.767436 4.407279 47 H 4.896818 6.873349 5.984929 4.911369 4.822661 48 H 3.556674 5.131636 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495710550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000003 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3052 2483. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 0.000000030 -0.000000057 2 9 0.000000182 0.000000717 0.000000376 3 9 0.000000094 0.000000794 0.000000202 4 8 -0.000000006 0.000000165 -0.000000002 5 7 0.000000234 -0.000000085 0.000000537 6 7 0.000000132 -0.000000220 0.000000418 7 7 0.000000436 -0.000000073 0.000000779 8 7 0.000000049 -0.000000198 -0.000000292 9 7 -0.000000397 -0.000001469 -0.000000718 10 6 0.000000308 -0.000000228 0.000000566 11 6 0.000000306 0.000000113 0.000000668 12 6 0.000000239 0.000000197 0.000000314 13 6 0.000000025 0.000000172 0.000000175 14 6 -0.000000032 0.000000361 -0.000000028 15 6 -0.000000133 0.000000545 -0.000000242 16 6 -0.000000223 0.000000118 -0.000000121 17 6 -0.000000186 -0.000000252 -0.000000319 18 6 -0.000000249 -0.000000218 -0.000000202 19 6 -0.000000546 -0.000001194 -0.000000816 20 6 -0.000000223 -0.000000538 -0.000000390 21 6 -0.000000233 -0.000000809 -0.000000300 22 6 -0.000000189 -0.000001070 -0.000000506 23 6 -0.000000258 -0.000001054 -0.000000533 24 6 -0.000000262 -0.000000851 -0.000000371 25 6 -0.000000210 -0.000000576 -0.000000495 26 6 0.000000098 0.000000512 0.000000267 27 6 0.000000155 0.000000512 0.000000105 28 6 0.000000131 0.000000834 0.000000104 29 6 0.000000189 0.000000949 0.000000432 30 6 0.000000273 0.000000915 0.000000420 31 6 0.000000179 0.000000770 0.000000194 32 1 0.000000302 -0.000000463 0.000000623 33 1 0.000000351 0.000000317 0.000000729 34 1 -0.000000008 -0.000000056 -0.000000147 35 1 0.000000071 0.000000439 0.000000080 36 1 -0.000000149 -0.000000327 -0.000000318 37 1 -0.000000188 -0.000000784 -0.000000336 38 1 -0.000000307 -0.000001180 -0.000000521 39 1 -0.000000363 -0.000000789 -0.000000627 40 1 -0.000000236 -0.000000378 -0.000000478 41 1 0.000000060 0.000000361 0.000000073 42 1 0.000000250 0.000001137 0.000000430 43 1 0.000000324 0.000001069 0.000000522 44 1 0.000000231 0.000000215 0.000000494 45 1 0.000000151 -0.000000060 0.000000271 46 1 -0.000000143 0.000000382 -0.000000359 47 1 -0.000000160 0.000000551 -0.000000384 48 1 -0.000000079 0.000000701 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001469 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000040 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -7.59D-11 DEPred=-5.37D-12 R= 1.41D+01 Trust test= 1.41D+01 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.21250055D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 -0.00000 0.00000 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-1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36133 0.00000 0.00000 0.00001 0.00001 2.36133 D64 -0.80828 0.00000 0.00000 0.00001 0.00001 -0.80828 D65 -1.77116 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34241 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D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.128413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964724 7.977456 6.695194 2 9 0 -2.003125 10.812779 2.790488 3 9 0 2.382332 9.359610 -0.049472 4 8 0 1.084524 8.430848 4.470815 5 7 0 1.112619 11.208229 5.094552 6 7 0 2.114131 10.936090 5.958479 7 7 0 2.699042 12.629213 4.575607 8 7 0 -0.487531 7.380561 6.491537 9 7 0 3.764030 4.202920 11.977358 10 6 0 3.038419 11.812919 5.606692 11 6 0 1.479362 12.215160 4.279703 12 6 0 -0.110885 10.438685 5.110349 13 6 0 -0.054233 9.196518 4.177880 14 6 0 -1.351271 8.341296 4.376553 15 6 0 -1.364438 7.115307 3.453920 16 6 0 -1.472847 7.893719 5.807506 17 6 0 -2.182972 7.278217 8.052154 18 6 0 -0.862872 7.032147 7.771470 19 6 0 2.980641 4.685592 11.266071 20 6 0 0.124823 6.437177 8.682566 21 6 0 -0.109523 6.367886 10.064134 22 6 0 0.820626 5.792447 10.914126 23 6 0 2.016766 5.277920 10.392553 24 6 0 2.266468 5.349282 9.015134 25 6 0 1.326691 5.924100 8.173677 26 6 0 0.066391 9.648061 2.726279 27 6 0 1.183167 9.291826 1.968384 28 6 0 1.294975 9.718858 0.653793 29 6 0 0.327565 10.500708 0.041346 30 6 0 -0.791196 10.863465 0.784799 31 6 0 -0.900686 10.436260 2.098351 32 1 0 3.989786 11.868460 6.118708 33 1 0 0.834743 12.611516 3.507631 34 1 0 0.911035 7.992839 5.326937 35 1 0 -2.211548 8.973731 4.140465 36 1 0 -2.733159 7.070288 8.958599 37 1 0 -1.019402 6.782779 10.485354 38 1 0 0.631877 5.746151 11.981244 39 1 0 3.191865 4.952049 8.611907 40 1 0 1.515561 5.972992 7.107183 41 1 0 1.958830 8.682237 2.414584 42 1 0 0.449150 10.815771 -0.988876 43 1 0 -1.580373 11.473020 0.358548 44 1 0 -0.939870 11.090005 4.828562 45 1 0 -0.258176 10.114521 6.141991 46 1 0 -0.481621 6.497546 3.633670 47 1 0 -2.257033 6.511275 3.636144 48 1 0 -1.367292 7.422579 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920413 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246253 4.793736 0.000000 5 N 5.442855 3.895247 5.611644 2.846697 0.000000 6 N 5.923768 5.196456 6.217129 3.090221 1.350354 7 N 7.629531 5.347565 5.672914 4.499324 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377567 9 N 9.350107 12.702318 13.158464 9.022378 10.172382 10 C 7.206479 5.860754 6.200110 4.067717 2.082461 11 C 6.598684 4.038830 5.264150 3.809650 1.346250 12 C 4.088249 3.016997 5.831319 2.422687 1.445478 13 C 4.036575 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008113 5.879324 2.439262 3.847802 15 C 3.716191 3.810429 5.599013 2.960091 5.057618 16 C 1.738016 4.231371 7.163480 2.935200 4.263674 17 C 1.715054 6.341183 9.529457 4.983079 5.920585 18 C 2.543572 6.356377 8.781547 4.079588 5.339299 19 C 8.190033 11.585156 12.257485 7.987347 9.171802 20 C 3.983391 7.641377 9.480794 4.757583 6.050829 21 C 4.700281 8.732051 10.837195 6.080031 7.044097 22 C 6.074744 9.958453 11.634606 6.967572 7.955086 23 C 6.765589 10.226709 11.217385 6.773257 8.003428 24 C 6.297204 9.318017 9.912781 5.616394 7.143500 25 C 4.981809 7.997848 8.974257 4.478127 6.119548 26 C 5.266011 2.375624 3.626511 2.358305 3.022819 27 C 6.424586 3.625135 2.348262 2.648240 3.667493 28 C 7.594475 4.079165 1.343870 4.033971 4.687411 29 C 7.840897 3.617635 2.352110 4.947474 5.162537 30 C 6.927196 2.343956 3.609552 4.798193 4.724123 31 C 5.606865 1.355062 4.068234 3.686641 3.691416 32 H 7.989834 6.935884 6.850159 4.793044 3.124562 33 H 6.787564 3.435585 5.061908 4.297453 2.136527 34 H 4.110215 4.783091 5.739212 0.977188 3.230073 35 H 2.843674 2.290846 6.229623 3.356775 4.117444 36 H 2.449403 7.251536 10.609174 6.046985 6.844225 37 H 4.424572 8.741829 11.366372 6.581589 7.293207 38 H 6.771748 10.820533 12.683032 7.988681 8.802950 39 H 7.122531 9.758329 9.751996 5.804444 7.472271 40 H 4.925500 7.378247 7.964809 3.630053 5.623233 41 H 6.562143 4.514155 2.590321 2.248487 3.778748 42 H 8.874430 4.505248 2.596166 5.991643 6.132073 43 H 7.368072 2.555185 4.509546 5.767774 5.454544 44 H 4.155998 2.315407 6.150326 3.361141 2.073026 45 H 3.492632 3.842523 6.773212 2.725881 2.042647 46 H 4.210566 4.652652 5.473497 2.625125 5.183273 47 H 3.465299 4.391189 6.574229 3.943024 5.961785 48 H 4.611162 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437857 6.432214 0.000000 9 N 9.180667 11.265990 7.633308 0.000000 10 C 1.321701 1.358178 5.732457 9.951079 0.000000 11 C 2.203915 1.321597 5.668706 11.343261 2.086470 12 C 2.432576 3.602784 3.376635 10.052638 3.471741 13 C 3.301279 4.418383 2.972954 10.017335 4.295527 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742094 6.940693 3.172766 10.364949 6.788751 16 C 4.705871 6.430174 1.304637 8.894602 5.979295 17 C 6.019020 8.034526 2.306626 7.760896 7.335307 18 C 5.233569 7.363961 1.378587 6.863107 6.539275 19 C 8.245611 10.389548 6.487468 1.163013 9.101137 20 C 5.623007 7.863525 2.462836 5.393642 6.844607 21 C 6.532192 8.787274 3.732539 4.832382 7.708872 22 C 7.258695 9.510344 4.877773 3.510083 8.326677 23 C 7.189254 9.399142 5.090238 2.592327 8.164218 24 C 6.370147 8.537793 4.251957 3.511639 7.347924 25 C 5.535992 7.732270 2.870936 4.834363 6.648129 26 C 4.037248 4.386129 4.430074 11.353613 4.670796 27 C 4.414879 4.498182 5.186818 11.521171 4.799495 28 C 5.503850 5.081554 6.536376 12.835300 5.652955 29 C 6.196276 5.542017 7.211426 13.926227 6.328009 30 C 5.934067 5.447003 6.692510 13.798054 6.230414 31 C 4.923366 4.889159 5.367316 12.578111 5.451623 32 H 2.100731 2.150797 6.350323 9.650660 1.081825 33 H 3.232730 2.148603 6.165630 12.289080 3.146427 34 H 3.241760 5.025677 1.920198 8.168914 4.381442 35 H 5.086012 6.137246 3.322344 10.949203 6.145971 36 H 6.887768 8.923064 3.350449 7.716746 8.187731 37 H 6.896493 9.106741 4.073181 5.635864 8.097504 38 H 8.087412 10.319553 5.836202 3.491699 9.123159 39 H 6.634073 8.687545 4.891992 3.494971 7.491755 40 H 5.129341 7.219057 2.524409 5.648661 6.218948 41 H 4.202756 4.560323 4.929562 10.713060 4.599590 42 H 7.145095 6.270092 8.284602 14.927875 7.155427 43 H 6.730295 6.118313 7.453595 14.711007 6.999413 44 H 3.259957 3.959145 4.090242 10.984712 4.117629 45 H 2.517239 4.185974 2.765741 9.229120 3.746818 46 H 5.642990 6.971456 2.991180 9.638879 6.673581 47 H 6.639224 7.929340 3.469880 10.543128 7.748051 48 H 6.090164 6.953727 4.180076 11.327879 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452025 2.969482 2.522981 1.504239 2.481340 17 C 7.212315 4.789188 4.818859 3.915598 4.673360 18 C 6.673988 4.387659 4.272269 3.671221 4.347381 19 C 10.380634 8.974883 8.933160 8.921608 9.263527 20 C 7.389524 5.369205 5.285661 4.934194 5.478731 21 C 8.377041 6.411817 6.530865 6.146939 6.769666 22 C 9.257470 7.492601 7.598031 7.345314 7.885375 23 C 9.261805 7.685185 7.633256 7.544548 7.934303 24 C 8.377596 6.841138 6.601962 6.599744 6.872366 25 C 7.400255 5.641993 5.346219 5.237602 5.562127 26 C 3.316566 2.517995 1.524988 2.537873 2.998596 27 C 3.738423 3.586335 2.534189 3.623004 3.665289 28 C 4.405989 4.728159 3.809514 4.770664 4.657432 29 C 4.714833 5.088308 4.354032 5.125969 5.096026 30 C 4.381422 4.399277 3.851601 4.424445 4.636972 31 C 3.686110 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639455 33 H 1.081077 2.860789 3.591898 4.875291 5.920102 34 H 4.387219 2.659585 1.923776 2.478443 3.075066 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130627 5.747299 5.878160 4.951790 5.672469 37 H 8.617697 6.563668 6.822163 6.313206 7.047743 38 H 10.093564 8.353488 8.559688 8.276411 8.864260 39 H 8.628640 7.298783 6.943576 7.075684 7.214181 40 H 6.852781 5.155102 4.629922 4.613451 4.790157 41 H 4.023692 3.825699 2.725091 3.862943 3.818324 42 H 5.547752 6.136480 5.437900 6.176760 6.059784 43 H 5.028737 5.080241 4.700943 5.099465 5.349544 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078974 4.224998 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944253 3.764506 2.453007 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402392 26 C 3.865350 6.248259 5.758514 10.297912 6.766871 27 C 4.873189 7.238630 6.555016 10.530683 7.372201 28 C 6.128028 8.531623 7.907973 11.865736 8.752136 29 C 6.579246 8.992235 8.555867 12.916998 9.551129 30 C 5.874660 8.222256 7.968544 12.737736 9.099771 31 C 4.533179 6.860413 6.616169 11.497042 7.771501 32 H 6.762822 7.931676 7.047682 8.894229 7.142138 33 H 5.733412 7.629113 7.224374 11.296838 8.087423 34 H 2.433858 4.184540 3.169450 7.105946 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829292 2.742229 2.729808 4.583454 2.163039 38 H 6.867092 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675855 3.408422 40 H 3.782715 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765556 6.905901 42 H 7.643512 10.058955 9.632283 13.934535 10.621397 43 H 6.520284 8.783568 8.671076 13.632537 9.877078 44 H 3.385062 5.144568 5.013267 9.890826 6.134797 45 H 2.553285 3.924051 3.538627 8.137530 4.485986 46 H 2.767200 4.798651 4.189575 8.574613 5.085545 47 H 2.690894 4.482725 4.394987 9.433034 5.580780 48 H 3.436289 5.707282 5.403942 10.242499 6.526977 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081600 9.037358 7.929031 6.717915 27 C 8.704116 9.612668 9.368722 8.147017 7.061717 28 C 10.087425 10.996188 10.727831 9.484146 8.423174 29 C 10.850232 11.858675 11.716586 10.527364 9.385009 30 C 10.333487 11.441873 11.462630 10.367928 9.136645 31 C 8.979493 10.111667 10.193811 9.151508 7.888624 32 H 7.913724 8.364062 8.098998 7.338854 6.830109 33 H 9.102873 10.067575 10.128226 9.226184 8.169182 34 H 5.111071 6.005546 5.852682 4.735862 3.543498 35 H 6.804322 8.074474 8.403943 7.546632 6.171401 36 H 2.932412 4.252805 5.275471 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255296 9.049232 8.674140 7.400708 6.416702 42 H 11.927482 12.924908 12.753907 11.544062 10.423575 43 H 11.064546 12.225135 12.328825 11.279841 10.015876 44 H 7.099232 8.258182 8.572049 7.795120 6.558481 45 H 5.426101 6.528201 6.829008 6.110342 4.919266 46 H 6.442526 7.429539 7.308346 6.150663 4.920416 47 H 6.778747 7.934590 8.089226 7.123610 5.811803 48 H 7.832752 8.935566 8.935745 7.822570 6.540420 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641965 5.633946 6.461277 7.226129 7.233145 33 H 3.159580 3.675735 4.089459 4.089973 3.621212 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057818 4.104751 36 H 7.302342 8.314802 9.602634 10.032607 9.217939 37 H 8.342184 9.147973 10.518389 11.167570 10.526388 38 H 10.059773 10.636404 12.022198 12.855332 12.392433 39 H 8.152406 8.185654 9.468487 10.604072 10.586464 40 H 5.899029 6.126369 7.465013 8.475706 8.319278 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740685 3.990157 4.929835 4.987093 4.052831 45 H 3.462661 4.491469 5.717443 6.140855 5.435488 46 H 3.324067 3.654134 4.734217 5.439198 5.222370 47 H 4.008189 4.727353 5.639129 5.959723 5.405590 48 H 2.666691 3.192151 3.927895 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490854 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012589 4.964663 0.000000 35 H 2.833298 7.123864 4.786841 3.481434 0.000000 36 H 7.858162 8.734152 8.552671 5.226874 5.206687 37 H 9.148980 8.368017 9.279044 5.639158 6.817559 38 H 11.046150 9.117430 10.907635 7.028893 8.943162 39 H 9.447325 7.395232 9.501426 5.023904 8.084837 40 H 7.130737 6.469576 7.582235 2.759440 5.630025 41 H 3.369485 5.291250 4.230551 3.170953 4.522796 42 H 3.390732 8.010120 4.857156 6.933382 6.064863 43 H 2.136295 8.022623 4.128642 6.557717 4.576867 44 H 2.807662 5.154801 2.684978 3.642343 2.563056 45 H 4.106989 4.595870 3.790688 2.555954 3.020459 46 H 4.248092 7.417251 6.255345 2.653779 3.062839 47 H 4.428317 8.595656 6.840215 3.884645 2.513980 48 H 3.064998 7.890089 5.743618 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313138 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809945 10.094671 7.337676 5.436633 42 H 11.095404 12.250699 13.926897 11.579324 9.493994 43 H 9.730048 11.174312 13.144509 11.550551 9.240085 44 H 6.035827 7.110403 9.065761 8.310201 6.115969 45 H 4.829717 5.526732 7.346545 6.682393 4.607602 46 H 5.809675 6.878673 8.454967 6.376982 4.040939 47 H 5.372868 6.965423 8.864079 7.541876 5.154641 48 H 6.703383 8.112802 9.925003 8.087727 5.702613 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987251 4.531883 0.000000 45 H 4.567288 7.200093 6.086209 1.772392 0.000000 46 H 3.494974 6.393851 6.057146 4.767436 4.407280 47 H 4.896814 6.873349 5.984932 4.911369 4.822663 48 H 3.556672 5.131636 4.543202 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499242600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000003 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 0.000000109 -0.000000158 2 9 0.000000241 0.000000655 0.000000425 3 9 0.000000120 0.000000811 0.000000144 4 8 0.000000021 0.000000066 -0.000000008 5 7 0.000000253 0.000000048 0.000000454 6 7 0.000000247 -0.000000273 0.000000461 7 7 0.000000325 -0.000000052 0.000000748 8 7 -0.000000211 -0.000000027 -0.000000187 9 7 -0.000000484 -0.000001451 -0.000000794 10 6 0.000000281 -0.000000264 0.000000614 11 6 0.000000374 0.000000102 0.000000668 12 6 0.000000156 0.000000028 0.000000371 13 6 0.000000078 0.000000287 0.000000074 14 6 0.000000015 0.000000335 -0.000000037 15 6 -0.000000102 0.000000497 -0.000000285 16 6 0.000000075 0.000000075 -0.000000103 17 6 -0.000000098 -0.000000213 -0.000000207 18 6 -0.000000103 -0.000000388 -0.000000300 19 6 -0.000000156 -0.000001390 -0.000000459 20 6 -0.000000195 -0.000000567 -0.000000345 21 6 -0.000000245 -0.000000740 -0.000000468 22 6 -0.000000384 -0.000000956 -0.000000466 23 6 -0.000000400 -0.000001003 -0.000000619 24 6 -0.000000336 -0.000000776 -0.000000721 25 6 -0.000000284 -0.000000566 -0.000000463 26 6 0.000000091 0.000000535 0.000000157 27 6 0.000000070 0.000000573 0.000000155 28 6 0.000000156 0.000000733 0.000000286 29 6 0.000000221 0.000000987 0.000000304 30 6 0.000000226 0.000000941 0.000000407 31 6 0.000000233 0.000000663 0.000000398 32 1 0.000000283 -0.000000426 0.000000629 33 1 0.000000391 0.000000296 0.000000725 34 1 -0.000000092 -0.000000001 -0.000000040 35 1 0.000000038 0.000000479 0.000000041 36 1 -0.000000146 -0.000000370 -0.000000254 37 1 -0.000000182 -0.000000764 -0.000000315 38 1 -0.000000280 -0.000001192 -0.000000449 39 1 -0.000000315 -0.000000856 -0.000000618 40 1 -0.000000250 -0.000000423 -0.000000420 41 1 0.000000020 0.000000430 0.000000019 42 1 0.000000250 0.000001141 0.000000395 43 1 0.000000279 0.000001084 0.000000507 44 1 0.000000214 0.000000245 0.000000401 45 1 0.000000123 -0.000000077 0.000000280 46 1 -0.000000180 0.000000406 -0.000000375 47 1 -0.000000168 0.000000559 -0.000000375 48 1 -0.000000072 0.000000689 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001451 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000044 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 7.46D-11 DEPred=-4.13D-12 R=-1.81D+01 Trust test=-1.81D+01 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.44922972D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 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-0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26630 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00000 -0.00000 -1.56633 D15 2.57044 -0.00000 0.00000 -0.00000 -0.00000 2.57043 D16 0.53114 -0.00000 0.00000 -0.00000 -0.00000 0.53113 D17 1.54006 -0.00000 0.00000 -0.00000 -0.00000 1.54006 D18 -0.60637 0.00000 0.00000 0.00000 0.00000 -0.60637 D19 -2.64567 0.00000 0.00000 0.00000 0.00000 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12400 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 0.00000 0.00000 -0.00000 -0.00000 0.91814 D31 3.03379 0.00000 0.00000 -0.00000 -0.00000 3.03379 D32 -1.13545 -0.00000 0.00000 -0.00000 -0.00000 -1.13545 D33 3.04831 0.00000 0.00000 -0.00000 -0.00000 3.04830 D34 -1.11923 0.00000 0.00000 -0.00001 -0.00001 -1.11923 D35 0.99472 -0.00000 0.00000 -0.00001 -0.00001 0.99471 D36 -1.14767 0.00000 0.00000 -0.00000 -0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 -0.00000 -0.00000 0.96798 D38 3.08193 -0.00000 0.00000 -0.00001 -0.00001 3.08192 D39 -1.05376 -0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 0.00000 0.00000 0.00000 0.00000 1.01135 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11130 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 -0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80829 D65 -1.77116 -0.00000 0.00000 -0.00001 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0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13946 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.816609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964716 7.977471 6.695200 2 9 0 -2.003131 10.812764 2.790480 3 9 0 2.382341 9.359620 -0.049468 4 8 0 1.084528 8.430858 4.470820 5 7 0 1.112609 11.208239 5.094552 6 7 0 2.114115 10.936108 5.958488 7 7 0 2.699031 12.629227 4.575613 8 7 0 -0.487526 7.380561 6.491538 9 7 0 3.764020 4.202885 11.977349 10 6 0 3.038402 11.812940 5.606705 11 6 0 1.479355 12.215167 4.279701 12 6 0 -0.110892 10.438692 5.110344 13 6 0 -0.054231 9.196522 4.177880 14 6 0 -1.351265 8.341295 4.376553 15 6 0 -1.364426 7.115301 3.453925 16 6 0 -1.472842 7.893722 5.807508 17 6 0 -2.182964 7.278233 8.052160 18 6 0 -0.862866 7.032153 7.771472 19 6 0 2.980634 4.685565 11.266064 20 6 0 0.124827 6.437177 8.682566 21 6 0 -0.109507 6.367911 10.064138 22 6 0 0.820640 5.792463 10.914128 23 6 0 2.016763 5.277902 10.392548 24 6 0 2.266451 5.349240 9.015125 25 6 0 1.326678 5.924067 8.173671 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183173 9.291833 1.968386 28 6 0 1.294980 9.718862 0.653794 29 6 0 0.327565 10.500702 0.041343 30 6 0 -0.791199 10.863453 0.784793 31 6 0 -0.900688 10.436251 2.098346 32 1 0 3.989764 11.868488 6.118730 33 1 0 0.834741 12.611517 3.507621 34 1 0 0.911038 7.992850 5.326942 35 1 0 -2.211545 8.973724 4.140460 36 1 0 -2.733149 7.070308 8.958607 37 1 0 -1.019372 6.782830 10.485361 38 1 0 0.631901 5.746187 11.981248 39 1 0 3.191835 4.951982 8.611894 40 1 0 1.515536 5.972941 7.107174 41 1 0 1.958840 8.682251 2.414589 42 1 0 0.449150 10.815763 -0.988881 43 1 0 -1.580380 11.473001 0.358539 44 1 0 -0.939877 11.090008 4.828548 45 1 0 -0.258190 10.114531 6.141987 46 1 0 -0.481606 6.497545 3.633679 47 1 0 -2.257019 6.511267 3.636149 48 1 0 -1.367278 7.422570 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920403 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642176 4.246252 4.793738 0.000000 5 N 5.442841 3.895251 5.611645 2.846695 0.000000 6 N 5.923749 5.196461 6.217138 3.090224 1.350354 7 N 7.629515 5.347575 5.672918 4.499322 2.192085 8 N 2.556217 5.270190 7.411989 2.767269 4.377570 9 N 9.350106 12.702326 13.158468 9.022384 10.172407 10 C 7.206460 5.860762 6.200120 4.067719 2.082461 11 C 6.598672 4.038839 5.264147 3.809647 1.346250 12 C 4.088237 3.016996 5.831318 2.422687 1.445479 13 C 4.036571 2.887097 4.882004 1.403149 2.499762 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716198 3.810425 5.599017 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935198 4.263670 17 C 1.715054 6.341177 9.529458 4.983076 5.920574 18 C 2.543572 6.356375 8.781548 4.079586 5.339298 19 C 8.190032 11.585163 12.257489 7.987351 9.171824 20 C 3.983391 7.641378 9.480795 4.757583 6.050835 21 C 4.700281 8.732046 10.837189 6.080022 7.044085 22 C 6.074745 9.958451 11.634602 6.967566 7.955083 23 C 6.765588 10.226714 11.217387 6.773260 8.003447 24 C 6.297203 9.318028 9.912792 5.616407 7.143537 25 C 4.981807 7.997858 8.974267 4.478141 6.119581 26 C 5.266007 2.375623 3.626511 2.358306 3.022821 27 C 6.424585 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033973 4.687413 29 C 7.840894 3.617635 2.352110 4.947476 5.162541 30 C 6.927191 2.343956 3.609552 4.798194 4.724128 31 C 5.606860 1.355062 4.068234 3.686641 3.691420 32 H 7.989814 6.935891 6.850175 4.793047 3.124562 33 H 6.787555 3.435596 5.061896 4.297447 2.136527 34 H 4.110211 4.783089 5.739215 0.977188 3.230072 35 H 2.843674 2.290841 6.229624 3.356775 4.117444 36 H 2.449404 7.251530 10.609176 6.046981 6.844213 37 H 4.424574 8.741816 11.366360 6.581573 7.293176 38 H 6.771750 10.820528 12.683024 7.988671 8.802937 39 H 7.122529 9.758346 9.752013 5.804466 7.472325 40 H 4.925497 7.378262 7.964828 3.630081 5.623286 41 H 6.562145 4.514155 2.590321 2.248489 3.778746 42 H 8.874428 4.505248 2.596165 5.991645 6.132077 43 H 7.368065 2.555185 4.509546 5.767775 5.454549 44 H 4.155989 2.315403 6.150319 3.361140 2.073026 45 H 3.492614 3.842518 6.773213 2.725884 2.042647 46 H 4.210573 4.652649 5.473504 2.625126 5.183273 47 H 3.465311 4.391184 6.574234 3.943025 5.961785 48 H 4.611169 3.470747 4.882391 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180695 11.266017 7.633309 0.000000 10 C 1.321701 1.358179 5.732459 9.951109 0.000000 11 C 2.203915 1.321597 5.668709 11.343287 2.086470 12 C 2.432577 3.602784 3.376642 10.052661 3.471741 13 C 3.301281 4.418384 2.972956 10.017343 4.295529 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742095 6.940695 3.172760 10.364935 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.019003 8.034513 2.306626 7.760895 7.335290 18 C 5.233564 7.363957 1.378587 6.863107 6.539269 19 C 8.245636 10.389572 6.487468 1.163013 9.101162 20 C 5.623011 7.863529 2.462835 5.393642 6.844609 21 C 6.532172 8.787256 3.732537 4.832383 7.708851 22 C 7.258686 9.510335 4.877772 3.510084 8.326665 23 C 7.189274 9.399160 5.090238 2.592328 8.164236 24 C 6.370191 8.537834 4.251959 3.511639 7.347969 25 C 5.536032 7.732305 2.870938 4.834363 6.648168 26 C 4.037253 4.386134 4.430075 11.353621 4.670803 27 C 4.414886 4.498184 5.186820 11.521176 4.799503 28 C 5.503858 5.081560 6.536378 12.835306 5.652966 29 C 6.196285 5.542028 7.211426 13.926233 6.328022 30 C 5.934076 5.447016 6.692510 13.798062 6.230426 31 C 4.923373 4.889169 5.367316 12.578119 5.451632 32 H 2.100731 2.150797 6.350323 9.650692 1.081825 33 H 3.232730 2.148603 6.165634 12.289103 3.146427 34 H 3.241761 5.025675 1.920198 8.168919 4.381442 35 H 5.086011 6.137248 3.322344 10.949206 6.145971 36 H 6.887749 8.923049 3.350449 7.716743 8.187711 37 H 6.896451 9.106701 4.073177 5.635866 8.097458 38 H 8.087390 10.319531 5.836199 3.491699 9.123132 39 H 6.634140 8.687608 4.891995 3.494971 7.491826 40 H 5.129406 7.219114 2.524413 5.648662 6.219013 41 H 4.202761 4.560321 4.929565 10.713065 4.599595 42 H 7.145105 6.270104 8.284602 14.927881 7.155441 43 H 6.730303 6.118328 7.453594 14.711014 6.999426 44 H 3.259957 3.959144 4.090251 10.984738 4.117629 45 H 2.517239 4.185974 2.765750 9.229149 3.746817 46 H 5.642991 6.971458 2.991172 9.638861 6.673584 47 H 6.639224 7.929342 3.469873 10.543109 7.748052 48 H 6.090167 6.953730 4.180071 11.327866 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969480 2.522980 1.504239 2.481340 17 C 7.212306 4.789182 4.818857 3.915598 4.673363 18 C 6.673987 4.387661 4.272269 3.671221 4.347378 19 C 10.380656 8.974903 8.933168 8.921608 9.263514 20 C 7.389530 5.369214 5.285664 4.934194 5.478724 21 C 8.377028 6.411812 6.530859 6.146937 6.769663 22 C 9.257465 7.492603 7.598029 7.345311 7.885369 23 C 9.261822 7.685203 7.633262 7.544547 7.934291 24 C 8.377632 6.841169 6.601976 6.599744 6.872350 25 C 7.400288 5.642022 5.346234 5.237602 5.562111 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738420 3.586334 2.534190 3.623005 3.665293 28 C 4.405989 4.728157 3.809514 4.770665 4.657435 29 C 4.714837 5.088306 4.354032 5.125969 5.096027 30 C 4.381430 4.399276 3.851600 4.424443 4.636971 31 C 3.686117 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221131 6.633466 7.639458 33 H 1.081077 2.860789 3.591895 4.875291 5.920102 34 H 4.387216 2.659586 1.923776 2.478441 3.075064 35 H 4.914172 2.738530 2.169111 1.093521 2.154688 36 H 8.130617 5.747292 5.878157 4.951790 5.672473 37 H 8.617665 6.563648 6.822150 6.313201 7.047745 38 H 10.093549 8.353483 8.559682 8.276408 8.864257 39 H 8.628694 7.298825 6.943598 7.075685 7.214161 40 H 6.852832 5.155146 4.629947 4.613452 4.790136 41 H 4.023686 3.825698 2.725092 3.862946 3.818330 42 H 5.547757 6.136479 5.437900 6.176760 6.059785 43 H 5.028748 5.080240 4.700942 5.099462 5.349541 44 H 2.723950 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730556 4.176699 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161199 3.763791 2.486709 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297918 6.766873 27 C 4.873190 7.238631 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865741 8.752137 29 C 6.579245 8.992233 8.555867 12.917003 9.551130 30 C 5.874658 8.222253 7.968543 12.737742 9.099772 31 C 4.533177 6.860409 6.616168 11.497048 7.771502 32 H 6.762816 7.931656 7.047675 8.894256 7.142139 33 H 5.733411 7.629108 7.224375 11.296859 8.087429 34 H 2.433855 4.184536 3.169448 7.105950 3.781330 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829289 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675856 3.408422 40 H 3.782715 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905903 42 H 7.643512 10.058954 9.632283 13.934540 10.621398 43 H 6.520281 8.783564 8.671074 13.632544 9.877079 44 H 3.385064 5.144567 5.013274 9.890850 6.134810 45 H 2.553281 3.924042 3.538631 8.137556 4.485999 46 H 2.767199 4.798653 4.189570 8.574596 5.085536 47 H 2.690895 4.482731 4.394984 9.433017 5.580771 48 H 3.436289 5.707285 5.403939 10.242486 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039559 9.081597 9.037363 7.929043 6.717927 27 C 8.704111 9.612664 9.368726 8.147028 7.061728 28 C 10.087420 10.996184 10.727835 9.484156 8.423184 29 C 10.850227 11.858672 11.716590 10.527374 9.385019 30 C 10.333482 11.441870 11.462635 10.367938 9.136655 31 C 8.979488 10.111664 10.193816 9.151519 7.888634 32 H 7.913698 8.364046 8.099017 7.338904 6.830150 33 H 9.102864 10.067573 10.128243 9.226216 8.169211 34 H 5.111062 6.005540 5.852685 4.735875 3.543513 35 H 6.804321 8.074474 8.403945 7.546635 6.171403 36 H 2.932415 4.252806 5.275468 5.287842 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084671 2.158958 3.409869 3.874532 39 H 3.874626 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674144 7.400720 6.416715 42 H 11.927477 12.924904 12.753910 11.544072 10.423584 43 H 11.064541 12.225132 12.328829 11.279851 10.015884 44 H 7.099234 8.258189 8.572071 7.795152 6.558511 45 H 5.426098 6.528206 6.829031 6.110379 4.919302 46 H 6.442520 7.429530 7.308330 6.150642 4.920396 47 H 6.778746 7.934585 8.089211 7.123586 5.811780 48 H 7.832749 8.935560 8.935733 7.822554 6.540406 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641974 5.633957 6.461291 7.226145 7.233159 33 H 3.159577 3.675725 4.089451 4.089970 3.621216 34 H 3.196343 3.611276 4.996484 5.879399 5.636408 35 H 2.764714 4.042674 5.000779 5.057817 4.104749 36 H 7.302340 8.314802 9.602634 10.032606 9.217936 37 H 8.342171 9.147960 10.518376 11.167557 10.526375 38 H 10.059767 10.636396 12.022190 12.855325 12.392427 39 H 8.152425 8.185673 9.468504 10.604089 10.586481 40 H 5.899049 6.126390 7.465031 8.475722 8.319294 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740681 3.990151 4.929828 4.987086 4.052825 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324068 3.654139 4.734222 5.439201 5.222371 47 H 4.008190 4.727356 5.639131 5.959723 5.405588 48 H 2.666692 3.192154 3.927898 4.235059 3.846767 31 32 33 34 35 31 C 0.000000 32 H 6.490864 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012590 4.964659 0.000000 35 H 2.833295 7.123864 4.786844 3.481433 0.000000 36 H 7.858159 8.734128 8.552665 5.226870 5.206688 37 H 9.148967 8.367965 9.279018 5.639141 6.817556 38 H 11.046144 9.117398 10.907624 7.028883 8.943162 39 H 9.447342 7.395311 9.501473 5.023925 8.084841 40 H 7.130753 6.469645 7.582279 2.759470 5.630029 41 H 3.369485 5.291259 4.230538 3.170956 4.522798 42 H 3.390732 8.010138 4.857154 6.933383 6.064862 43 H 2.136295 8.022638 4.128650 6.557717 4.576864 44 H 2.807657 5.154800 2.684978 3.642345 2.563057 45 H 4.106987 4.595870 3.790688 2.555959 3.020454 46 H 4.248092 7.417254 6.255343 2.653778 3.062839 47 H 4.428315 8.595657 6.840216 3.884643 2.513980 48 H 3.064997 7.890094 5.743618 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313148 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305412 0.000000 40 H 4.762703 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809932 10.094662 7.337696 5.436656 42 H 11.095403 12.250687 13.926890 11.579341 9.494009 43 H 9.730044 11.174299 13.144503 11.550567 9.240099 44 H 6.035826 7.110390 9.065762 8.310242 6.116009 45 H 4.829707 5.526711 7.346542 6.682442 4.607652 46 H 5.809678 6.878673 8.454961 6.376956 4.040911 47 H 5.372875 6.965431 8.864079 7.541845 5.154608 48 H 6.703387 8.112802 9.924998 8.087708 5.702594 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987244 4.531877 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494982 6.393854 6.057145 4.767436 4.407280 47 H 4.896820 6.873349 5.984929 4.911370 4.822660 48 H 3.556676 5.131637 4.543200 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495454194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000000 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 0.000000052 -0.000000096 2 9 0.000000221 0.000000709 0.000000341 3 9 0.000000129 0.000000786 0.000000172 4 8 -0.000000068 0.000000190 0.000000032 5 7 0.000000208 -0.000000030 0.000000495 6 7 0.000000167 -0.000000235 0.000000480 7 7 0.000000386 -0.000000086 0.000000746 8 7 0.000000030 -0.000000234 -0.000000172 9 7 -0.000000322 -0.000001514 -0.000000651 10 6 0.000000319 -0.000000238 0.000000576 11 6 0.000000308 0.000000143 0.000000631 12 6 0.000000208 0.000000184 0.000000287 13 6 0.000000077 0.000000165 0.000000108 14 6 -0.000000035 0.000000366 -0.000000057 15 6 -0.000000136 0.000000544 -0.000000262 16 6 -0.000000293 0.000000159 -0.000000182 17 6 -0.000000119 -0.000000273 -0.000000316 18 6 -0.000000128 -0.000000255 -0.000000181 19 6 -0.000000621 -0.000001149 -0.000000883 20 6 -0.000000211 -0.000000539 -0.000000456 21 6 -0.000000192 -0.000000822 -0.000000373 22 6 -0.000000244 -0.000001046 -0.000000456 23 6 -0.000000247 -0.000001058 -0.000000530 24 6 -0.000000276 -0.000000833 -0.000000457 25 6 -0.000000294 -0.000000543 -0.000000425 26 6 0.000000204 0.000000477 0.000000181 27 6 0.000000048 0.000000547 0.000000179 28 6 0.000000140 0.000000791 0.000000207 29 6 0.000000249 0.000000939 0.000000354 30 6 0.000000192 0.000000957 0.000000436 31 6 0.000000173 0.000000712 0.000000357 32 1 0.000000297 -0.000000468 0.000000623 33 1 0.000000378 0.000000301 0.000000779 34 1 0.000000013 -0.000000051 -0.000000185 35 1 0.000000082 0.000000434 0.000000095 36 1 -0.000000183 -0.000000325 -0.000000297 37 1 -0.000000190 -0.000000787 -0.000000317 38 1 -0.000000297 -0.000001181 -0.000000531 39 1 -0.000000366 -0.000000791 -0.000000612 40 1 -0.000000222 -0.000000391 -0.000000447 41 1 0.000000033 0.000000381 0.000000048 42 1 0.000000248 0.000001151 0.000000401 43 1 0.000000306 0.000001088 0.000000499 44 1 0.000000252 0.000000203 0.000000528 45 1 0.000000159 -0.000000051 0.000000276 46 1 -0.000000146 0.000000384 -0.000000358 47 1 -0.000000157 0.000000546 -0.000000386 48 1 -0.000000081 0.000000693 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001514 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000038 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -2.91D-11 DEPred=-8.82D-12 R= 3.30D+00 Trust test= 3.30D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.09762296D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 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0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.173108D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977461 6.695196 2 9 0 -2.003127 10.812775 2.790486 3 9 0 2.382336 9.359615 -0.049470 4 8 0 1.084525 8.430851 4.470816 5 7 0 1.112615 11.208232 5.094552 6 7 0 2.114126 10.936095 5.958481 7 7 0 2.699037 12.629218 4.575608 8 7 0 -0.487530 7.380559 6.491536 9 7 0 3.764027 4.202910 11.977355 10 6 0 3.038413 11.812926 5.606695 11 6 0 1.479358 12.215162 4.279702 12 6 0 -0.110887 10.438686 5.110348 13 6 0 -0.054233 9.196518 4.177880 14 6 0 -1.351269 8.341295 4.376552 15 6 0 -1.364434 7.115304 3.453921 16 6 0 -1.472846 7.893719 5.807506 17 6 0 -2.182970 7.278223 8.052156 18 6 0 -0.862870 7.032149 7.771470 19 6 0 2.980638 4.685584 11.266069 20 6 0 0.124824 6.437176 8.682566 21 6 0 -0.109517 6.367896 10.064135 22 6 0 0.820631 5.792455 10.914127 23 6 0 2.016765 5.277914 10.392551 24 6 0 2.266461 5.349266 9.015131 25 6 0 1.326686 5.924087 8.173675 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291828 1.968385 28 6 0 1.294977 9.718860 0.653794 29 6 0 0.327566 10.500707 0.041346 30 6 0 -0.791196 10.863463 0.784798 31 6 0 -0.900686 10.436258 2.098350 32 1 0 3.989779 11.868469 6.118713 33 1 0 0.834740 12.611517 3.507629 34 1 0 0.911036 7.992840 5.326938 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733155 7.070296 8.958601 37 1 0 -1.019391 6.782799 10.485357 38 1 0 0.631886 5.746167 11.981246 39 1 0 3.191853 4.952024 8.611903 40 1 0 1.515551 5.972971 7.107180 41 1 0 1.958833 8.682241 2.414586 42 1 0 0.449152 10.815770 -0.988877 43 1 0 -1.580374 11.473015 0.358546 44 1 0 -0.939873 11.090005 4.828560 45 1 0 -0.258179 10.114522 6.141991 46 1 0 -0.481616 6.497545 3.633672 47 1 0 -2.257028 6.511272 3.636145 48 1 0 -1.367287 7.422576 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642179 4.246253 4.793736 0.000000 5 N 5.442850 3.895247 5.611643 2.846697 0.000000 6 N 5.923762 5.196457 6.217130 3.090222 1.350354 7 N 7.629525 5.347566 5.672913 4.499324 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702320 13.158465 9.022380 10.172389 10 C 7.206473 5.860756 6.200111 4.067718 2.082461 11 C 6.598679 4.038831 5.264148 3.809649 1.346250 12 C 4.088244 3.016997 5.831319 2.422687 1.445478 13 C 4.036573 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008112 5.879324 2.439262 3.847802 15 C 3.716194 3.810428 5.599014 2.960091 5.057618 16 C 1.738016 4.231370 7.163480 2.935199 4.263673 17 C 1.715054 6.341180 9.529457 4.983078 5.920581 18 C 2.543572 6.356376 8.781547 4.079587 5.339298 19 C 8.190032 11.585158 12.257486 7.987348 9.171808 20 C 3.983391 7.641377 9.480794 4.757583 6.050830 21 C 4.700281 8.732049 10.837192 6.080028 7.044091 22 C 6.074745 9.958452 11.634604 6.967570 7.955083 23 C 6.765589 10.226710 11.217385 6.773258 8.003434 24 C 6.297204 9.318021 9.912785 5.616399 7.143513 25 C 4.981808 7.997852 8.974261 4.478132 6.119560 26 C 5.266009 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927194 2.343956 3.609552 4.798193 4.724123 31 C 5.606863 1.355062 4.068234 3.686640 3.691416 32 H 7.989828 6.935885 6.850161 4.793045 3.124562 33 H 6.787559 3.435586 5.061904 4.297451 2.136527 34 H 4.110214 4.783091 5.739212 0.977188 3.230074 35 H 2.843674 2.290845 6.229623 3.356775 4.117444 36 H 2.449403 7.251533 10.609174 6.046984 6.844220 37 H 4.424573 8.741823 11.366367 6.581583 7.293194 38 H 6.771749 10.820530 12.683028 7.988677 8.802943 39 H 7.122530 9.758335 9.752003 5.804452 7.472291 40 H 4.925499 7.378254 7.964817 3.630064 5.623254 41 H 6.562143 4.514155 2.590321 2.248487 3.778747 42 H 8.874430 4.505248 2.596166 5.991643 6.132073 43 H 7.368069 2.555185 4.509547 5.767774 5.454544 44 H 4.155992 2.315407 6.150325 3.361141 2.073026 45 H 3.492626 3.842523 6.773211 2.725881 2.042647 46 H 4.210569 4.652651 5.473500 2.625125 5.183273 47 H 3.465304 4.391188 6.574231 3.943024 5.961785 48 H 4.611165 3.470749 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432216 0.000000 9 N 9.180676 11.265999 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951089 0.000000 11 C 2.203915 1.321597 5.668707 11.343269 2.086470 12 C 2.432576 3.602784 3.376637 10.052644 3.471741 13 C 3.301279 4.418383 2.972954 10.017337 4.295528 14 C 4.609170 5.901770 2.478350 10.053093 5.730164 15 C 5.742094 6.940693 3.172764 10.364945 6.788752 16 C 4.705870 6.430173 1.304637 8.894602 5.979295 17 C 6.019015 8.034521 2.306626 7.760896 7.335302 18 C 5.233568 7.363960 1.378587 6.863107 6.539274 19 C 8.245619 10.389557 6.487468 1.163013 9.101146 20 C 5.623009 7.863527 2.462835 5.393642 6.844609 21 C 6.532184 8.787267 3.732538 4.832382 7.708864 22 C 7.258691 9.510340 4.877773 3.510083 8.326672 23 C 7.189261 9.399148 5.090238 2.592327 8.164225 24 C 6.370163 8.537809 4.251958 3.511639 7.347941 25 C 5.536007 7.732284 2.870937 4.834363 6.648144 26 C 4.037249 4.386129 4.430074 11.353615 4.670797 27 C 4.414880 4.498181 5.186818 11.521172 4.799496 28 C 5.503851 5.081554 6.536377 12.835301 5.652956 29 C 6.196277 5.542018 7.211426 13.926228 6.328010 30 C 5.934068 5.447004 6.692510 13.798056 6.230415 31 C 4.923367 4.889160 5.367316 12.578113 5.451624 32 H 2.100731 2.150797 6.350325 9.650671 1.081825 33 H 3.232730 2.148603 6.165632 12.289087 3.146427 34 H 3.241762 5.025678 1.920199 8.168916 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887762 8.923058 3.350449 7.716745 8.187724 37 H 6.896477 9.106725 4.073180 5.635865 8.097487 38 H 8.087403 10.319543 5.836201 3.491699 9.123148 39 H 6.634098 8.687569 4.891993 3.494971 7.491782 40 H 5.129366 7.219080 2.524411 5.648661 6.218974 41 H 4.202757 4.560322 4.929563 10.713061 4.599591 42 H 7.145096 6.270093 8.284602 14.927876 7.155429 43 H 6.730296 6.118314 7.453595 14.711009 6.999414 44 H 3.259957 3.959145 4.090244 10.984718 4.117629 45 H 2.517239 4.185974 2.765744 9.229127 3.746817 46 H 5.642991 6.971457 2.991177 9.638874 6.673582 47 H 6.639224 7.929340 3.469877 10.543122 7.748052 48 H 6.090165 6.953727 4.180074 11.327875 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212311 4.789184 4.818858 3.915598 4.673362 18 C 6.673987 4.387658 4.272269 3.671221 4.347380 19 C 10.380641 8.974888 8.933162 8.921608 9.263523 20 C 7.389526 5.369207 5.285662 4.934194 5.478730 21 C 8.377035 6.411812 6.530862 6.146938 6.769665 22 C 9.257466 7.492599 7.598030 7.345313 7.885374 23 C 9.261811 7.685189 7.633258 7.544548 7.934299 24 C 8.377610 6.841148 6.601966 6.599744 6.872361 25 C 7.400268 5.642002 5.346224 5.237602 5.562122 26 C 3.316565 2.517995 1.524988 2.537873 2.998597 27 C 3.738422 3.586334 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125970 5.096026 30 C 4.381423 4.399277 3.851600 4.424445 4.636972 31 C 3.686110 3.113827 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639456 33 H 1.081077 2.860789 3.591897 4.875290 5.920101 34 H 4.387219 2.659586 1.923777 2.478442 3.075065 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130622 5.747295 5.878158 4.951790 5.672471 37 H 8.617683 6.563658 6.822157 6.313204 7.047745 38 H 10.093556 8.353483 8.559684 8.276410 8.864260 39 H 8.628661 7.298797 6.943584 7.075685 7.214174 40 H 6.852801 5.155118 4.629932 4.613452 4.790150 41 H 4.023690 3.825699 2.725091 3.862943 3.818326 42 H 5.547752 6.136479 5.437900 6.176761 6.059785 43 H 5.028738 5.080241 4.700942 5.099464 5.349544 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764506 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297913 6.766871 27 C 4.873189 7.238630 6.555015 10.530684 7.372202 28 C 6.128029 8.531623 7.907973 11.865737 8.752136 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222254 7.968544 12.737738 9.099771 31 C 4.533179 6.860411 6.616168 11.497043 7.771501 32 H 6.762822 7.931670 7.047681 8.894238 7.142140 33 H 5.733411 7.629110 7.224373 11.296844 8.087424 34 H 2.433857 4.184539 3.169450 7.105947 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829291 2.742230 2.729808 4.583454 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883302 4.634008 2.675855 3.408422 40 H 3.782715 4.034317 2.687010 4.593496 2.152080 41 H 4.889795 7.134983 6.275430 9.765557 6.905901 42 H 7.643512 10.058955 9.632283 13.934536 10.621397 43 H 6.520283 8.783566 8.671076 13.632539 9.877078 44 H 3.385061 5.144564 5.013267 9.890831 6.134799 45 H 2.553284 3.924047 3.538627 8.137536 4.485988 46 H 2.767200 4.798652 4.189574 8.574608 5.085543 47 H 2.690895 4.482728 4.394986 9.433029 5.580778 48 H 3.436289 5.707283 5.403942 10.242495 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081598 9.037359 7.929035 6.717919 27 C 8.704113 9.612666 9.368723 8.147021 7.061721 28 C 10.087422 10.996186 10.727832 9.484150 8.423178 29 C 10.850229 11.858673 11.716587 10.527368 9.385013 30 C 10.333484 11.441871 11.462631 10.367932 9.136649 31 C 8.979490 10.111665 10.193812 9.151512 7.888627 32 H 7.913715 8.364057 8.099006 7.338874 6.830126 33 H 9.102867 10.067573 10.128231 9.226196 8.169193 34 H 5.111068 6.005544 5.852683 4.735867 3.543504 35 H 6.804321 8.074474 8.403944 7.546633 6.171402 36 H 2.932413 4.252806 5.275470 5.287845 4.290946 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255293 9.049230 8.674141 7.400713 6.416707 42 H 11.927480 12.924906 12.753908 11.544066 10.423578 43 H 11.064543 12.225133 12.328826 11.279845 10.015879 44 H 7.099229 8.258180 8.572054 7.795129 6.558490 45 H 5.426097 6.528199 6.829013 6.110353 4.919277 46 H 6.442525 7.429537 7.308342 6.150656 4.920410 47 H 6.778748 7.934589 8.089222 7.123602 5.811796 48 H 7.832752 8.935564 8.935741 7.822565 6.540416 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633947 6.461278 7.226131 7.233146 33 H 3.159578 3.675732 4.089457 4.089971 3.621211 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057818 4.104751 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342178 9.147967 10.518383 11.167564 10.526382 38 H 10.059770 10.636400 12.022194 12.855329 12.392430 39 H 8.152413 8.185661 9.468494 10.604078 10.586471 40 H 5.899037 6.126378 7.465020 8.475713 8.319284 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987092 4.052830 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324068 3.654136 4.734219 5.439199 5.222371 47 H 4.008190 4.727354 5.639130 5.959723 5.405590 48 H 2.666692 3.192152 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012591 4.964663 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858161 8.734145 8.552667 5.226873 5.206687 37 H 9.148974 8.367998 9.279032 5.639152 6.817557 38 H 11.046147 9.117418 10.907628 7.028889 8.943161 39 H 9.447332 7.395262 9.501444 5.023912 8.084838 40 H 7.130743 6.469603 7.582253 2.759451 5.630027 41 H 3.369485 5.291251 4.230548 3.170953 4.522796 42 H 3.390732 8.010122 4.857154 6.933382 6.064863 43 H 2.136296 8.022625 4.128642 6.557717 4.576867 44 H 2.807662 5.154801 2.684978 3.642344 2.563056 45 H 4.106989 4.595870 3.790688 2.555956 3.020459 46 H 4.248093 7.417252 6.255344 2.653778 3.062839 47 H 4.428317 8.595657 6.840215 3.884644 2.513980 48 H 3.064999 7.890090 5.743618 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313142 0.000000 38 H 4.713088 2.457439 0.000000 39 H 6.301825 4.959450 4.305411 0.000000 40 H 4.762708 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809939 10.094667 7.337683 5.436642 42 H 11.095403 12.250694 13.926893 11.579331 9.494000 43 H 9.730046 11.174306 13.144506 11.550557 9.240091 44 H 6.035824 7.110393 9.065757 8.310214 6.115983 45 H 4.829712 5.526721 7.346540 6.682408 4.607619 46 H 5.809677 6.878674 8.454966 6.376974 4.040929 47 H 5.372872 6.965427 8.864081 7.541865 5.154629 48 H 6.703385 8.112802 9.925002 8.087721 5.702607 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531883 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494976 6.393853 6.057146 4.767436 4.407279 47 H 4.896815 6.873350 5.984932 4.911369 4.822663 48 H 3.556673 5.131637 4.543203 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2498751302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000002 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2251 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1614 1398. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 0.000000085 -0.000000093 2 9 0.000000199 0.000000671 0.000000442 3 9 0.000000079 0.000000822 0.000000179 4 8 0.000000050 0.000000084 -0.000000032 5 7 0.000000304 0.000000043 0.000000489 6 7 0.000000236 -0.000000258 0.000000445 7 7 0.000000312 -0.000000025 0.000000708 8 7 -0.000000100 -0.000000073 -0.000000150 9 7 -0.000000463 -0.000001462 -0.000000774 10 6 0.000000243 -0.000000323 0.000000646 11 6 0.000000387 0.000000098 0.000000664 12 6 0.000000202 0.000000060 0.000000375 13 6 0.000000084 0.000000220 0.000000136 14 6 0.000000024 0.000000316 -0.000000078 15 6 -0.000000106 0.000000511 -0.000000273 16 6 -0.000000011 0.000000103 -0.000000116 17 6 -0.000000113 -0.000000209 -0.000000211 18 6 -0.000000198 -0.000000350 -0.000000321 19 6 -0.000000351 -0.000001270 -0.000000636 20 6 -0.000000212 -0.000000558 -0.000000346 21 6 -0.000000249 -0.000000747 -0.000000417 22 6 -0.000000251 -0.000001014 -0.000000512 23 6 -0.000000317 -0.000001051 -0.000000560 24 6 -0.000000325 -0.000000809 -0.000000535 25 6 -0.000000248 -0.000000577 -0.000000470 26 6 0.000000073 0.000000527 0.000000199 27 6 0.000000150 0.000000554 0.000000083 28 6 0.000000144 0.000000767 0.000000217 29 6 0.000000222 0.000000963 0.000000356 30 6 0.000000270 0.000000929 0.000000375 31 6 0.000000189 0.000000728 0.000000300 32 1 0.000000294 -0.000000421 0.000000631 33 1 0.000000379 0.000000307 0.000000713 34 1 -0.000000117 -0.000000004 -0.000000020 35 1 0.000000025 0.000000494 0.000000041 36 1 -0.000000132 -0.000000357 -0.000000300 37 1 -0.000000180 -0.000000764 -0.000000319 38 1 -0.000000293 -0.000001182 -0.000000471 39 1 -0.000000338 -0.000000843 -0.000000628 40 1 -0.000000247 -0.000000422 -0.000000446 41 1 0.000000032 0.000000416 0.000000041 42 1 0.000000245 0.000001135 0.000000423 43 1 0.000000295 0.000001071 0.000000520 44 1 0.000000183 0.000000260 0.000000394 45 1 0.000000113 -0.000000100 0.000000287 46 1 -0.000000164 0.000000400 -0.000000368 47 1 -0.000000172 0.000000558 -0.000000371 48 1 -0.000000072 0.000000697 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001462 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000036 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -2.14D-11 DEPred=-4.17D-12 R= 5.12D+00 Trust test= 5.12D+00 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.93395199D-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= 2.25815735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.070722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964714 7.977476 6.695202 2 9 0 -2.003133 10.812761 2.790477 3 9 0 2.382346 9.359624 -0.049466 4 8 0 1.084529 8.430861 4.470822 5 7 0 1.112606 11.208242 5.094552 6 7 0 2.114110 10.936113 5.958492 7 7 0 2.699027 12.629230 4.575615 8 7 0 -0.487526 7.380560 6.491537 9 7 0 3.764019 4.202877 11.977345 10 6 0 3.038397 11.812945 5.606709 11 6 0 1.479352 12.215168 4.279700 12 6 0 -0.110895 10.438693 5.110343 13 6 0 -0.054232 9.196522 4.177880 14 6 0 -1.351265 8.341294 4.376552 15 6 0 -1.364422 7.115300 3.453925 16 6 0 -1.472841 7.893723 5.807508 17 6 0 -2.182962 7.278238 8.052162 18 6 0 -0.862865 7.032155 7.771473 19 6 0 2.980633 4.685559 11.266062 20 6 0 0.124828 6.437177 8.682566 21 6 0 -0.109501 6.367920 10.064139 22 6 0 0.820645 5.792470 10.914128 23 6 0 2.016763 5.277898 10.392546 24 6 0 2.266446 5.349227 9.015122 25 6 0 1.326673 5.924056 8.173669 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183175 9.291835 1.968387 28 6 0 1.294983 9.718864 0.653795 29 6 0 0.327567 10.500702 0.041343 30 6 0 -0.791199 10.863451 0.784791 31 6 0 -0.900689 10.436249 2.098344 32 1 0 3.989757 11.868496 6.118736 33 1 0 0.834740 12.611516 3.507618 34 1 0 0.911038 7.992851 5.326943 35 1 0 -2.211545 8.973722 4.140459 36 1 0 -2.733146 7.070314 8.958609 37 1 0 -1.019361 6.782849 10.485364 38 1 0 0.631911 5.746201 11.981250 39 1 0 3.191825 4.951959 8.611889 40 1 0 1.515527 5.972923 7.107171 41 1 0 1.958843 8.682255 2.414592 42 1 0 0.449153 10.815762 -0.988881 43 1 0 -1.580381 11.472996 0.358536 44 1 0 -0.939880 11.090009 4.828546 45 1 0 -0.258194 10.114533 6.141986 46 1 0 -0.481602 6.497544 3.633680 47 1 0 -2.257015 6.511264 3.636149 48 1 0 -1.367275 7.422568 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920401 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642175 4.246252 4.793738 0.000000 5 N 5.442835 3.895253 5.611644 2.846695 0.000000 6 N 5.923742 5.196462 6.217139 3.090224 1.350354 7 N 7.629510 5.347578 5.672916 4.499321 2.192085 8 N 2.556217 5.270191 7.411989 2.767269 4.377572 9 N 9.350106 12.702328 13.158466 9.022384 10.172412 10 C 7.206454 5.860764 6.200121 4.067719 2.082461 11 C 6.598667 4.038841 5.264143 3.809645 1.346250 12 C 4.088233 3.016997 5.831317 2.422687 1.445479 13 C 4.036569 2.887097 4.882004 1.403149 2.499762 14 C 2.848107 3.008108 5.879326 2.439262 3.847801 15 C 3.716201 3.810424 5.599019 2.960092 5.057618 16 C 1.738016 4.231367 7.163482 2.935198 4.263669 17 C 1.715054 6.341176 9.529458 4.983075 5.920570 18 C 2.543572 6.356375 8.781548 4.079586 5.339297 19 C 8.190032 11.585165 12.257487 7.987351 9.171829 20 C 3.983391 7.641379 9.480795 4.757583 6.050836 21 C 4.700282 8.732045 10.837185 6.080019 7.044079 22 C 6.074745 9.958451 11.634598 6.967563 7.955079 23 C 6.765588 10.226716 11.217386 6.773260 8.003450 24 C 6.297202 9.318031 9.912793 5.616410 7.143547 25 C 4.981807 7.997862 8.974269 4.478145 6.119591 26 C 5.266006 2.375624 3.626511 2.358306 3.022821 27 C 6.424585 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033973 4.687412 29 C 7.840894 3.617635 2.352109 4.947476 5.162541 30 C 6.927191 2.343956 3.609552 4.798194 4.724129 31 C 5.606859 1.355062 4.068234 3.686641 3.691421 32 H 7.989807 6.935894 6.850177 4.793048 3.124562 33 H 6.787552 3.435598 5.061890 4.297445 2.136527 34 H 4.110209 4.783089 5.739215 0.977188 3.230073 35 H 2.843673 2.290840 6.229625 3.356775 4.117444 36 H 2.449404 7.251529 10.609176 6.046980 6.844208 37 H 4.424575 8.741812 11.366354 6.581566 7.293164 38 H 6.771750 10.820526 12.683019 7.988666 8.802929 39 H 7.122528 9.758351 9.752017 5.804472 7.472341 40 H 4.925496 7.378268 7.964833 3.630090 5.623303 41 H 6.562145 4.514155 2.590321 2.248489 3.778745 42 H 8.874428 4.505248 2.596165 5.991645 6.132077 43 H 7.368064 2.555185 4.509546 5.767775 5.454551 44 H 4.155985 2.315404 6.150318 3.361140 2.073026 45 H 3.492608 3.842518 6.773212 2.725884 2.042647 46 H 4.210576 4.652648 5.473506 2.625126 5.183272 47 H 3.465316 4.391183 6.574236 3.943025 5.961785 48 H 4.611172 3.470746 4.882393 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432217 0.000000 9 N 9.180701 11.266022 7.633308 0.000000 10 C 1.321700 1.358179 5.732459 9.951114 0.000000 11 C 2.203915 1.321597 5.668710 11.343291 2.086470 12 C 2.432577 3.602784 3.376644 10.052665 3.471741 13 C 3.301281 4.418383 2.972957 10.017344 4.295529 14 C 4.609169 5.901770 2.478349 10.053092 5.730164 15 C 5.742095 6.940694 3.172759 10.364931 6.788753 16 C 4.705864 6.430169 1.304637 8.894601 5.979289 17 C 6.018998 8.034508 2.306626 7.760895 7.335284 18 C 5.233562 7.363955 1.378586 6.863107 6.539266 19 C 8.245640 10.389576 6.487468 1.163013 9.101167 20 C 5.623011 7.863529 2.462835 5.393642 6.844609 21 C 6.532164 8.787248 3.732536 4.832383 7.708841 22 C 7.258680 9.510329 4.877771 3.510083 8.326658 23 C 7.189277 9.399163 5.090238 2.592328 8.164240 24 C 6.370203 8.537845 4.251959 3.511639 7.347982 25 C 5.536044 7.732316 2.870939 4.834363 6.648180 26 C 4.037255 4.386134 4.430075 11.353621 4.670804 27 C 4.414887 4.498183 5.186820 11.521176 4.799504 28 C 5.503860 5.081559 6.536378 12.835305 5.652967 29 C 6.196287 5.542028 7.211426 13.926233 6.328024 30 C 5.934078 5.447017 6.692510 13.798062 6.230428 31 C 4.923374 4.889171 5.367316 12.578119 5.451634 32 H 2.100731 2.150797 6.350324 9.650698 1.081825 33 H 3.232730 2.148603 6.165635 12.289107 3.146427 34 H 3.241763 5.025675 1.920198 8.168920 4.381443 35 H 5.086011 6.137248 3.322345 10.949206 6.145972 36 H 6.887742 8.923043 3.350449 7.716742 8.187703 37 H 6.896435 9.106686 4.073176 5.635865 8.097440 38 H 8.087380 10.319520 5.836199 3.491699 9.123120 39 H 6.634161 8.687626 4.891995 3.494971 7.491847 40 H 5.129427 7.219133 2.524414 5.648661 6.219034 41 H 4.202762 4.560319 4.929565 10.713064 4.599595 42 H 7.145107 6.270105 8.284602 14.927880 7.155443 43 H 6.730305 6.118330 7.453595 14.711015 6.999428 44 H 3.259957 3.959144 4.090254 10.984743 4.117629 45 H 2.517238 4.185974 2.765753 9.229154 3.746817 46 H 5.642992 6.971457 2.991170 9.638856 6.673584 47 H 6.639224 7.929341 3.469871 10.543104 7.748052 48 H 6.090168 6.953731 4.180069 11.327862 6.995307 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452021 2.969480 2.522980 1.504239 2.481340 17 C 7.212302 4.789179 4.818855 3.915599 4.673365 18 C 6.673986 4.387661 4.272269 3.671221 4.347377 19 C 10.380660 8.974907 8.933169 8.921607 9.263510 20 C 7.389530 5.369216 5.285664 4.934193 5.478723 21 C 8.377022 6.411808 6.530857 6.146936 6.769662 22 C 9.257461 7.492601 7.598027 7.345311 7.885368 23 C 9.261826 7.685206 7.633263 7.544546 7.934288 24 C 8.377642 6.841178 6.601980 6.599744 6.872345 25 C 7.400297 5.642031 5.346238 5.237603 5.562107 26 C 3.316567 2.517995 1.524988 2.537874 2.998597 27 C 3.738418 3.586333 2.534190 3.623006 3.665294 28 C 4.405987 4.728157 3.809514 4.770665 4.657436 29 C 4.714836 5.088306 4.354032 5.125970 5.096028 30 C 4.381430 4.399276 3.851600 4.424443 4.636971 31 C 3.686118 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221131 6.633466 7.639459 33 H 1.081077 2.860789 3.591894 4.875291 5.920101 34 H 4.387216 2.659587 1.923777 2.478441 3.075063 35 H 4.914172 2.738530 2.169111 1.093521 2.154688 36 H 8.130612 5.747289 5.878156 4.951790 5.672475 37 H 8.617652 6.563639 6.822144 6.313200 7.047746 38 H 10.093541 8.353478 8.559678 8.276407 8.864256 39 H 8.628710 7.298838 6.943604 7.075686 7.214155 40 H 6.852848 5.155160 4.629955 4.613453 4.790129 41 H 4.023682 3.825698 2.725092 3.862946 3.818331 42 H 5.547756 6.136478 5.437900 6.176761 6.059786 43 H 5.028749 5.080241 4.700942 5.099462 5.349541 44 H 2.723950 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730556 4.176699 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712088 3.515158 2.172001 1.093063 48 H 5.880956 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207345 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248256 5.758514 10.297918 6.766873 27 C 4.873191 7.238630 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579246 8.992233 8.555867 12.917003 9.551130 30 C 5.874658 8.222252 7.968543 12.737743 9.099773 31 C 4.533177 6.860408 6.616168 11.497049 7.771502 32 H 6.762815 7.931650 7.047672 8.894260 7.142138 33 H 5.733410 7.629106 7.224374 11.296862 8.087430 34 H 2.433855 4.184534 3.169447 7.105950 3.781330 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829288 2.742235 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883299 4.634008 2.675855 3.408422 40 H 3.782716 4.034313 2.687009 4.593497 2.152080 41 H 4.889797 7.134985 6.275431 9.765559 6.905903 42 H 7.643512 10.058954 9.632283 13.934540 10.621398 43 H 6.520281 8.783563 8.671074 13.632544 9.877079 44 H 3.385064 5.144565 5.013275 9.890855 6.134812 45 H 2.553281 3.924038 3.538631 8.137562 4.486001 46 H 2.767199 4.798654 4.189570 8.574591 5.085533 47 H 2.690895 4.482733 4.394983 9.433012 5.580769 48 H 3.436289 5.707286 5.403939 10.242482 6.526968 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039556 9.081595 9.037363 7.929046 6.717930 27 C 8.704107 9.612661 9.368725 8.147031 7.061731 28 C 10.087416 10.996181 10.727834 9.484158 8.423186 29 C 10.850224 11.858669 11.716590 10.527377 9.385021 30 C 10.333480 11.441868 11.462635 10.367941 9.136658 31 C 8.979486 10.111662 10.193817 9.151522 7.888637 32 H 7.913687 8.364038 8.099021 7.338918 6.830163 33 H 9.102859 10.067570 10.128246 9.226225 8.169219 34 H 5.111059 6.005537 5.852686 4.735878 3.543517 35 H 6.804320 8.074474 8.403945 7.546635 6.171404 36 H 2.932417 4.252807 5.275468 5.287840 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255287 9.049224 8.674143 7.400723 6.416718 42 H 11.927474 12.924902 12.753910 11.544074 10.423586 43 H 11.064539 12.225131 12.328830 11.279854 10.015887 44 H 7.099231 8.258188 8.572075 7.795160 6.558520 45 H 5.426094 6.528205 6.829035 6.110389 4.919312 46 H 6.442519 7.429529 7.308326 6.150636 4.920390 47 H 6.778747 7.934584 8.089207 7.123579 5.811774 48 H 7.832748 8.935558 8.935730 7.822550 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641975 5.633958 6.461293 7.226148 7.233162 33 H 3.159575 3.675721 4.089446 4.089967 3.621215 34 H 3.196343 3.611276 4.996484 5.879399 5.636409 35 H 2.764715 4.042674 5.000780 5.057817 4.104749 36 H 7.302339 8.314802 9.602634 10.032605 9.217936 37 H 8.342165 9.147954 10.518371 11.167553 10.526371 38 H 10.059763 10.636392 12.022186 12.855321 12.392424 39 H 8.152430 8.185678 9.468509 10.604093 10.586486 40 H 5.899055 6.126396 7.465037 8.475728 8.319299 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740681 3.990150 4.929827 4.987085 4.052824 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654141 4.734223 5.439202 5.222371 47 H 4.008190 4.727357 5.639133 5.959724 5.405589 48 H 2.666692 3.192155 3.927899 4.235061 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012591 4.964658 0.000000 35 H 2.833295 7.123864 4.786845 3.481433 0.000000 36 H 7.858158 8.734120 8.552662 5.226868 5.206688 37 H 9.148963 8.367945 9.279008 5.639136 6.817554 38 H 11.046141 9.117384 10.907617 7.028879 8.943161 39 H 9.447348 7.395335 9.501486 5.023931 8.084842 40 H 7.130759 6.469667 7.582293 2.759479 5.630030 41 H 3.369485 5.291260 4.230533 3.170956 4.522798 42 H 3.390732 8.010140 4.857151 6.933383 6.064862 43 H 2.136295 8.022641 4.128650 6.557717 4.576864 44 H 2.807657 5.154800 2.684979 3.642346 2.563057 45 H 4.106987 4.595869 3.790689 2.555960 3.020453 46 H 4.248092 7.417255 6.255341 2.653776 3.062839 47 H 4.428315 8.595658 6.840215 3.884642 2.513980 48 H 3.064997 7.890095 5.743617 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313153 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301819 4.959450 4.305411 0.000000 40 H 4.762700 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809926 10.094657 7.337700 5.436663 42 H 11.095403 12.250682 13.926885 11.579345 9.494014 43 H 9.730043 11.174295 13.144501 11.550572 9.240104 44 H 6.035824 7.110382 9.065759 8.310254 6.116022 45 H 4.829702 5.526701 7.346537 6.682456 4.607668 46 H 5.809680 6.878673 8.454960 6.376948 4.040902 47 H 5.372878 6.965435 8.864080 7.541835 5.154597 48 H 6.703389 8.112802 9.924998 8.087702 5.702589 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475159 5.987243 4.531877 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494983 6.393855 6.057145 4.767436 4.407279 47 H 4.896821 6.873351 5.984929 4.911370 4.822660 48 H 3.556678 5.131638 4.543200 4.416431 4.737033 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495454811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000000 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1982 116. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 0.000000054 -0.000000172 2 9 0.000000295 0.000000685 0.000000321 3 9 0.000000174 0.000000766 0.000000138 4 8 -0.000000085 0.000000176 0.000000034 5 7 0.000000086 -0.000000022 0.000000467 6 7 0.000000155 -0.000000260 0.000000491 7 7 0.000000412 -0.000000120 0.000000806 8 7 -0.000000107 -0.000000121 -0.000000362 9 7 -0.000000391 -0.000001478 -0.000000711 10 6 0.000000392 -0.000000133 0.000000491 11 6 0.000000347 0.000000126 0.000000670 12 6 0.000000156 0.000000168 0.000000249 13 6 0.000000043 0.000000245 0.000000080 14 6 -0.000000061 0.000000339 0.000000049 15 6 -0.000000123 0.000000537 -0.000000245 16 6 -0.000000244 0.000000145 -0.000000179 17 6 -0.000000177 -0.000000259 -0.000000305 18 6 -0.000000062 -0.000000305 -0.000000120 19 6 -0.000000362 -0.000001302 -0.000000652 20 6 -0.000000188 -0.000000547 -0.000000451 21 6 -0.000000196 -0.000000832 -0.000000344 22 6 -0.000000374 -0.000000987 -0.000000421 23 6 -0.000000331 -0.000001002 -0.000000587 24 6 -0.000000275 -0.000000804 -0.000000616 25 6 -0.000000271 -0.000000549 -0.000000443 26 6 0.000000154 0.000000510 0.000000166 27 6 -0.000000000 0.000000543 0.000000251 28 6 0.000000139 0.000000792 0.000000190 29 6 0.000000205 0.000000969 0.000000344 30 6 0.000000181 0.000000941 0.000000508 31 6 0.000000195 0.000000686 0.000000370 32 1 0.000000285 -0.000000482 0.000000617 33 1 0.000000380 0.000000299 0.000000797 34 1 0.000000042 -0.000000062 -0.000000176 35 1 0.000000114 0.000000416 0.000000096 36 1 -0.000000211 -0.000000346 -0.000000237 37 1 -0.000000211 -0.000000799 -0.000000318 38 1 -0.000000297 -0.000001201 -0.000000517 39 1 -0.000000339 -0.000000784 -0.000000606 40 1 -0.000000219 -0.000000377 -0.000000446 41 1 0.000000040 0.000000371 0.000000042 42 1 0.000000257 0.000001153 0.000000387 43 1 0.000000315 0.000001091 0.000000495 44 1 0.000000305 0.000000174 0.000000552 45 1 0.000000176 -0.000000032 0.000000266 46 1 -0.000000173 0.000000393 -0.000000371 47 1 -0.000000147 0.000000543 -0.000000397 48 1 -0.000000081 0.000000686 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000052 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -8.19D-12 DEPred=-8.07D-12 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-5.77344127D-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= 2.25815739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 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0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.610494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964723 7.977456 6.695194 2 9 0 -2.003123 10.812780 2.790491 3 9 0 2.382331 9.359611 -0.049473 4 8 0 1.084524 8.430847 4.470814 5 7 0 1.112619 11.208229 5.094552 6 7 0 2.114133 10.936089 5.958476 7 7 0 2.699041 12.629213 4.575604 8 7 0 -0.487531 7.380559 6.491536 9 7 0 3.764029 4.202922 11.977360 10 6 0 3.038420 11.812919 5.606687 11 6 0 1.479360 12.215160 4.279702 12 6 0 -0.110883 10.438683 5.110350 13 6 0 -0.054232 9.196517 4.177880 14 6 0 -1.351270 8.341295 4.376552 15 6 0 -1.364438 7.115306 3.453919 16 6 0 -1.472847 7.893718 5.807506 17 6 0 -2.182972 7.278217 8.052154 18 6 0 -0.862872 7.032146 7.771469 19 6 0 2.980640 4.685594 11.266073 20 6 0 0.124823 6.437176 8.682566 21 6 0 -0.109524 6.367886 10.064134 22 6 0 0.820625 5.792448 10.914127 23 6 0 2.016766 5.277920 10.392554 24 6 0 2.266468 5.349282 9.015135 25 6 0 1.326691 5.924099 8.173678 26 6 0 0.066392 9.648061 2.726280 27 6 0 1.183166 9.291826 1.968384 28 6 0 1.294974 9.718859 0.653793 29 6 0 0.327565 10.500710 0.041347 30 6 0 -0.791195 10.863468 0.784801 31 6 0 -0.900685 10.436261 2.098353 32 1 0 3.989788 11.868460 6.118702 33 1 0 0.834739 12.611518 3.507633 34 1 0 0.911035 7.992836 5.326935 35 1 0 -2.211547 8.973730 4.140464 36 1 0 -2.733159 7.070289 8.958598 37 1 0 -1.019403 6.782778 10.485353 38 1 0 0.631875 5.746152 11.981244 39 1 0 3.191864 4.952049 8.611909 40 1 0 1.515561 5.972991 7.107184 41 1 0 1.958829 8.682236 2.414583 42 1 0 0.449150 10.815774 -0.988875 43 1 0 -1.580372 11.473023 0.358551 44 1 0 -0.939870 11.090003 4.828566 45 1 0 -0.258172 10.114518 6.141993 46 1 0 -0.481620 6.497545 3.633669 47 1 0 -2.257033 6.511274 3.636143 48 1 0 -1.367292 7.422579 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920411 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246253 4.793735 0.000000 5 N 5.442855 3.895244 5.611644 2.846698 0.000000 6 N 5.923769 5.196454 6.217127 3.090222 1.350354 7 N 7.629530 5.347560 5.672913 4.499325 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377568 9 N 9.350107 12.702316 13.158466 9.022379 10.172382 10 C 7.206480 5.860751 6.200107 4.067718 2.082461 11 C 6.598683 4.038825 5.264150 3.809651 1.346250 12 C 4.088248 3.016996 5.831320 2.422687 1.445478 13 C 4.036574 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008113 5.879323 2.439262 3.847802 15 C 3.716191 3.810430 5.599012 2.960091 5.057618 16 C 1.738015 4.231371 7.163479 2.935200 4.263675 17 C 1.715054 6.341181 9.529457 4.983079 5.920584 18 C 2.543572 6.356376 8.781547 4.079588 5.339300 19 C 8.190033 11.585155 12.257487 7.987348 9.171802 20 C 3.983391 7.641375 9.480795 4.757584 6.050829 21 C 4.700280 8.732049 10.837195 6.080032 7.044097 22 C 6.074744 9.958451 11.634608 6.967573 7.955087 23 C 6.765589 10.226708 11.217386 6.773258 8.003429 24 C 6.297205 9.318016 9.912783 5.616394 7.143501 25 C 4.981809 7.997848 8.974259 4.478128 6.119548 26 C 5.266010 2.375624 3.626511 2.358305 3.022818 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033970 4.687410 29 C 7.840896 3.617635 2.352110 4.947474 5.162535 30 C 6.927195 2.343956 3.609553 4.798193 4.724120 31 C 5.606864 1.355061 4.068234 3.686640 3.691414 32 H 7.989836 6.935880 6.850155 4.793044 3.124563 33 H 6.787561 3.435580 5.061911 4.297455 2.136527 34 H 4.110216 4.783091 5.739211 0.977187 3.230076 35 H 2.843674 2.290846 6.229622 3.356775 4.117444 36 H 2.449403 7.251534 10.609174 6.046985 6.844224 37 H 4.424572 8.741827 11.366373 6.581590 7.293207 38 H 6.771748 10.820531 12.683033 7.988682 8.802950 39 H 7.122532 9.758329 9.751998 5.804445 7.472272 40 H 4.925501 7.378248 7.964811 3.630054 5.623234 41 H 6.562142 4.514155 2.590321 2.248486 3.778749 42 H 8.874429 4.505248 2.596166 5.991643 6.132071 43 H 7.368070 2.555185 4.509547 5.767774 5.454541 44 H 4.155993 2.315407 6.150329 3.361141 2.073026 45 H 3.492633 3.842524 6.773211 2.725879 2.042647 46 H 4.210567 4.652653 5.473497 2.625124 5.183273 47 H 3.465300 4.391191 6.574229 3.943024 5.961786 48 H 4.611163 3.470752 4.882387 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432217 0.000000 9 N 9.180668 11.265992 7.633309 0.000000 10 C 1.321701 1.358178 5.732460 9.951082 0.000000 11 C 2.203915 1.321597 5.668707 11.343263 2.086470 12 C 2.432576 3.602784 3.376635 10.052636 3.471741 13 C 3.301279 4.418382 2.972954 10.017335 4.295527 14 C 4.609171 5.901769 2.478350 10.053094 5.730164 15 C 5.742094 6.940692 3.172766 10.364951 6.788751 16 C 4.705873 6.430175 1.304637 8.894602 5.979297 17 C 6.019022 8.034526 2.306626 7.760897 7.335309 18 C 5.233572 7.363962 1.378587 6.863107 6.539278 19 C 8.245612 10.389551 6.487469 1.163013 9.101140 20 C 5.623010 7.863527 2.462836 5.393643 6.844610 21 C 6.532194 8.787276 3.732539 4.832382 7.708876 22 C 7.258697 9.510346 4.877774 3.510083 8.326680 23 C 7.189256 9.399145 5.090239 2.592327 8.164221 24 C 6.370148 8.537796 4.251958 3.511639 7.347927 25 C 5.535994 7.732273 2.870936 4.834363 6.648132 26 C 4.037246 4.386127 4.430074 11.353614 4.670794 27 C 4.414877 4.498181 5.186818 11.521172 4.799493 28 C 5.503847 5.081551 6.536377 12.835302 5.652951 29 C 6.196272 5.542013 7.211426 13.926228 6.328004 30 C 5.934064 5.446998 6.692510 13.798054 6.230409 31 C 4.923363 4.889155 5.367315 12.578110 5.451619 32 H 2.100731 2.150797 6.350326 9.650664 1.081825 33 H 3.232730 2.148603 6.165631 12.289080 3.146427 34 H 3.241763 5.025680 1.920199 8.168915 4.381445 35 H 5.086013 6.137245 3.322344 10.949204 6.145971 36 H 6.887770 8.923064 3.350449 7.716746 8.187733 37 H 6.896496 9.106743 4.073181 5.635865 8.097507 38 H 8.087414 10.319555 5.836202 3.491699 9.123162 39 H 6.634075 8.687548 4.891992 3.494972 7.491758 40 H 5.129343 7.219059 2.524410 5.648661 6.218951 41 H 4.202755 4.560324 4.929562 10.713062 4.599590 42 H 7.145091 6.270087 8.284602 14.927876 7.155422 43 H 6.730291 6.118307 7.453595 14.711007 6.999407 44 H 3.259957 3.959145 4.090239 10.984708 4.117630 45 H 2.517239 4.185974 2.765740 9.229116 3.746817 46 H 5.642990 6.971456 2.991180 9.638881 6.673581 47 H 6.639225 7.929340 3.469880 10.543130 7.748052 48 H 6.090164 6.953725 4.180075 11.327881 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563629 1.534430 0.000000 16 C 5.452025 2.969481 2.522980 1.504239 2.481340 17 C 7.212314 4.789186 4.818859 3.915598 4.673361 18 C 6.673988 4.387657 4.272269 3.671221 4.347381 19 C 10.380635 8.974881 8.933160 8.921608 9.263528 20 C 7.389525 5.369203 5.285661 4.934194 5.478732 21 C 8.377041 6.411815 6.530864 6.146939 6.769666 22 C 9.257470 7.492599 7.598031 7.345314 7.885376 23 C 9.261806 7.685183 7.633256 7.544548 7.934304 24 C 8.377598 6.841137 6.601962 6.599744 6.872368 25 C 7.400257 5.641991 5.346219 5.237602 5.562128 26 C 3.316565 2.517996 1.524988 2.537873 2.998596 27 C 3.738423 3.586335 2.534189 3.623003 3.665289 28 C 4.405989 4.728159 3.809514 4.770663 4.657432 29 C 4.714830 5.088308 4.354032 5.125969 5.096026 30 C 4.381418 4.399277 3.851600 4.424445 4.636972 31 C 3.686107 3.113827 2.564739 3.127635 3.616818 32 H 3.131193 4.458311 5.221127 6.633466 7.639455 33 H 1.081077 2.860789 3.591898 4.875290 5.920102 34 H 4.387221 2.659585 1.923776 2.478443 3.075065 35 H 4.914168 2.738531 2.169110 1.093521 2.154688 36 H 8.130626 5.747297 5.878159 4.951789 5.672470 37 H 8.617697 6.563666 6.822163 6.313205 7.047744 38 H 10.093564 8.353486 8.559687 8.276411 8.864261 39 H 8.628642 7.298781 6.943577 7.075684 7.214182 40 H 6.852783 5.155101 4.629923 4.613451 4.790158 41 H 4.023694 3.825700 2.725091 3.862942 3.818323 42 H 5.547749 6.136480 5.437900 6.176760 6.059784 43 H 5.028733 5.080241 4.700942 5.099465 5.349545 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730560 4.176701 46 H 6.078974 4.224997 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229693 1.371860 0.000000 19 C 7.740902 6.611647 5.700101 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801318 24 C 5.544864 4.944254 3.764506 2.453008 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297912 6.766871 27 C 4.873189 7.238630 6.555016 10.530685 7.372202 28 C 6.128028 8.531623 7.907974 11.865737 8.752137 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222255 7.968544 12.737736 9.099771 31 C 4.533179 6.860411 6.616168 11.497041 7.771500 32 H 6.762825 7.931679 7.047686 8.894233 7.142142 33 H 5.733411 7.629111 7.224373 11.296838 8.087423 34 H 2.433859 4.184540 3.169451 7.105946 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940253 37 H 4.829292 2.742228 2.729808 4.583454 2.163039 38 H 6.867091 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675856 3.408422 40 H 3.782715 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520283 8.783567 8.671076 13.632537 9.877078 44 H 3.385059 5.144563 5.013263 9.890822 6.134793 45 H 2.553286 3.924050 3.538626 8.137526 4.485983 46 H 2.767200 4.798652 4.189576 8.574614 5.085546 47 H 2.690895 4.482726 4.394988 9.433035 5.580781 48 H 3.436289 5.707283 5.403943 10.242500 6.526977 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081600 9.037358 7.929031 6.717916 27 C 8.704117 9.612669 9.368723 8.147018 7.061718 28 C 10.087426 10.996189 10.727832 9.484147 8.423175 29 C 10.850232 11.858675 11.716587 10.527365 9.385010 30 C 10.333486 11.441872 11.462630 10.367928 9.136646 31 C 8.979492 10.111666 10.193811 9.151508 7.888624 32 H 7.913729 8.364067 8.099002 7.338858 6.830112 33 H 9.102872 10.067575 10.128227 9.226185 8.169183 34 H 5.111072 6.005547 5.852683 4.735862 3.543499 35 H 6.804321 8.074474 8.403943 7.546632 6.171401 36 H 2.932412 4.252805 5.275472 5.287847 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255297 9.049233 8.674142 7.400710 6.416704 42 H 11.927482 12.924908 12.753908 11.544063 10.423576 43 H 11.064545 12.225134 12.328824 11.279842 10.015876 44 H 7.099228 8.258177 8.572045 7.795116 6.558478 45 H 5.426098 6.528197 6.829003 6.110338 4.919263 46 H 6.442527 7.429541 7.308348 6.150665 4.920418 47 H 6.778748 7.934591 8.089228 7.123611 5.811804 48 H 7.832753 8.935567 8.935746 7.822571 6.540421 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641962 5.633943 6.461272 7.226123 7.233139 33 H 3.159580 3.675737 4.089461 4.089972 3.621208 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104751 36 H 7.302341 8.314802 9.602634 10.032606 9.217938 37 H 8.342183 9.147973 10.518389 11.167569 10.526386 38 H 10.059773 10.636405 12.022199 12.855332 12.392432 39 H 8.152407 8.185656 9.468489 10.604073 10.586465 40 H 5.899030 6.126371 7.465015 8.475708 8.319279 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740687 3.990159 4.929837 4.987095 4.052833 45 H 3.462661 4.491469 5.717442 6.140855 5.435489 46 H 3.324067 3.654134 4.734217 5.439199 5.222371 47 H 4.008189 4.727352 5.639128 5.959723 5.405591 48 H 2.666691 3.192150 3.927895 4.235059 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490849 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012591 4.964665 0.000000 35 H 2.833297 7.123864 4.786839 3.481435 0.000000 36 H 7.858161 8.734155 8.552668 5.226875 5.206686 37 H 9.148979 8.368022 9.279042 5.639159 6.817558 38 H 11.046149 9.117436 10.907634 7.028894 8.943162 39 H 9.447325 7.395235 9.501428 5.023905 8.084837 40 H 7.130737 6.469579 7.582237 2.759440 5.630026 41 H 3.369485 5.291249 4.230555 3.170952 4.522794 42 H 3.390732 8.010113 4.857155 6.933381 6.064862 43 H 2.136296 8.022617 4.128637 6.557717 4.576867 44 H 2.807664 5.154801 2.684978 3.642343 2.563056 45 H 4.106990 4.595870 3.790688 2.555953 3.020461 46 H 4.248093 7.417251 6.255345 2.653778 3.062839 47 H 4.428318 8.595656 6.840214 3.884644 2.513981 48 H 3.065000 7.890087 5.743618 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313137 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301828 4.959450 4.305411 0.000000 40 H 4.762711 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809945 10.094672 7.337677 5.436634 42 H 11.095403 12.250699 13.926897 11.579327 9.493995 43 H 9.730046 11.174310 13.144508 11.550552 9.240086 44 H 6.035822 7.110397 9.065756 8.310198 6.115967 45 H 4.829716 5.526730 7.346541 6.682389 4.607599 46 H 5.809676 6.878674 8.454968 6.376984 4.040940 47 H 5.372869 6.965424 8.864080 7.541877 5.154642 48 H 6.703384 8.112802 9.925003 8.087728 5.702614 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475166 5.987253 4.531885 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494973 6.393852 6.057147 4.767435 4.407279 47 H 4.896813 6.873350 5.984934 4.911369 4.822664 48 H 3.556670 5.131636 4.543204 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499944543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000002 -0.000012 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1614 1398. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2285 198. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000212 0.000000098 -0.000000101 2 9 0.000000179 0.000000674 0.000000456 3 9 0.000000061 0.000000832 0.000000175 4 8 0.000000091 0.000000017 -0.000000103 5 7 0.000000337 0.000000045 0.000000474 6 7 0.000000336 -0.000000254 0.000000425 7 7 0.000000339 0.000000015 0.000000715 8 7 -0.000000119 -0.000000093 -0.000000022 9 7 -0.000000518 -0.000001440 -0.000000824 10 6 0.000000201 -0.000000399 0.000000712 11 6 0.000000322 0.000000092 0.000000646 12 6 0.000000114 -0.000000009 0.000000392 13 6 0.000000162 0.000000422 0.000000171 14 6 0.000000061 0.000000297 -0.000000138 15 6 -0.000000079 0.000000442 -0.000000283 16 6 0.000000110 0.000000057 -0.000000036 17 6 -0.000000032 -0.000000210 -0.000000170 18 6 -0.000000243 -0.000000332 -0.000000423 19 6 -0.000000253 -0.000001322 -0.000000547 20 6 -0.000000226 -0.000000564 -0.000000330 21 6 -0.000000234 -0.000000740 -0.000000430 22 6 -0.000000261 -0.000001010 -0.000000530 23 6 -0.000000393 -0.000001009 -0.000000591 24 6 -0.000000357 -0.000000781 -0.000000602 25 6 -0.000000223 -0.000000603 -0.000000440 26 6 0.000000104 0.000000490 0.000000227 27 6 0.000000179 0.000000554 0.000000043 28 6 0.000000112 0.000000752 0.000000273 29 6 0.000000224 0.000000964 0.000000356 30 6 0.000000318 0.000000924 0.000000297 31 6 0.000000155 0.000000742 0.000000330 32 1 0.000000294 -0.000000405 0.000000626 33 1 0.000000373 0.000000315 0.000000667 34 1 -0.000000157 0.000000014 0.000000036 35 1 -0.000000035 0.000000526 0.000000017 36 1 -0.000000099 -0.000000368 -0.000000327 37 1 -0.000000181 -0.000000765 -0.000000321 38 1 -0.000000282 -0.000001198 -0.000000471 39 1 -0.000000321 -0.000000844 -0.000000614 40 1 -0.000000252 -0.000000416 -0.000000442 41 1 0.000000027 0.000000432 0.000000029 42 1 0.000000243 0.000001129 0.000000437 43 1 0.000000280 0.000001078 0.000000528 44 1 0.000000201 0.000000263 0.000000345 45 1 0.000000096 -0.000000118 0.000000306 46 1 -0.000000179 0.000000420 -0.000000367 47 1 -0.000000191 0.000000572 -0.000000354 48 1 -0.000000072 0.000000714 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000049 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -1.68D-11 DEPred=-1.61D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.94110365D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 -0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 -0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26630 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11472 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00000 -0.00000 -1.56633 D15 2.57044 0.00000 0.00000 -0.00000 -0.00000 2.57043 D16 0.53114 -0.00000 0.00000 -0.00000 -0.00000 0.53113 D17 1.54006 -0.00000 0.00000 -0.00000 -0.00000 1.54006 D18 -0.60637 0.00000 0.00000 0.00000 0.00000 -0.60637 D19 -2.64567 -0.00000 0.00000 0.00000 0.00000 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 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D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13946 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.324039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964716 7.977471 6.695199 2 9 0 -2.003130 10.812766 2.790482 3 9 0 2.382339 9.359619 -0.049470 4 8 0 1.084529 8.430858 4.470820 5 7 0 1.112610 11.208239 5.094551 6 7 0 2.114118 10.936107 5.958486 7 7 0 2.699031 12.629227 4.575611 8 7 0 -0.487526 7.380561 6.491538 9 7 0 3.764019 4.202886 11.977351 10 6 0 3.038404 11.812939 5.606702 11 6 0 1.479355 12.215167 4.279700 12 6 0 -0.110891 10.438691 5.110344 13 6 0 -0.054231 9.196521 4.177880 14 6 0 -1.351265 8.341295 4.376553 15 6 0 -1.364425 7.115301 3.453925 16 6 0 -1.472841 7.893723 5.807508 17 6 0 -2.182965 7.278232 8.052159 18 6 0 -0.862867 7.032153 7.771472 19 6 0 2.980633 4.685567 11.266066 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109509 6.367908 10.064138 22 6 0 0.820637 5.792460 10.914128 23 6 0 2.016762 5.277903 10.392549 24 6 0 2.266453 5.349245 9.015127 25 6 0 1.326679 5.924071 8.173672 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183172 9.291832 1.968385 28 6 0 1.294978 9.718862 0.653793 29 6 0 0.327564 10.500703 0.041343 30 6 0 -0.791200 10.863455 0.784794 31 6 0 -0.900688 10.436253 2.098347 32 1 0 3.989767 11.868486 6.118725 33 1 0 0.834739 12.611518 3.507622 34 1 0 0.911038 7.992849 5.326942 35 1 0 -2.211544 8.973725 4.140460 36 1 0 -2.733150 7.070307 8.958606 37 1 0 -1.019376 6.782824 10.485361 38 1 0 0.631897 5.746181 11.981248 39 1 0 3.191838 4.951989 8.611897 40 1 0 1.515539 5.972947 7.107176 41 1 0 1.958839 8.682250 2.414588 42 1 0 0.449149 10.815764 -0.988881 43 1 0 -1.580380 11.473003 0.358541 44 1 0 -0.939877 11.090008 4.828550 45 1 0 -0.258187 10.114529 6.141987 46 1 0 -0.481606 6.497545 3.633679 47 1 0 -2.257018 6.511267 3.636149 48 1 0 -1.367278 7.422570 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920403 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642177 4.246252 4.793739 0.000000 5 N 5.442841 3.895250 5.611646 2.846696 0.000000 6 N 5.923751 5.196459 6.217137 3.090223 1.350354 7 N 7.629516 5.347573 5.672919 4.499323 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377571 9 N 9.350106 12.702326 13.158471 9.022384 10.172407 10 C 7.206462 5.860760 6.200120 4.067718 2.082461 11 C 6.598672 4.038837 5.264148 3.809648 1.346250 12 C 4.088238 3.016996 5.831319 2.422687 1.445479 13 C 4.036571 2.887097 4.882004 1.403149 2.499762 14 C 2.848107 3.008109 5.879325 2.439262 3.847801 15 C 3.716198 3.810426 5.599016 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935199 4.263671 17 C 1.715054 6.341176 9.529458 4.983077 5.920575 18 C 2.543572 6.356375 8.781549 4.079587 5.339298 19 C 8.190032 11.585163 12.257491 7.987352 9.171824 20 C 3.983391 7.641377 9.480797 4.757584 6.050835 21 C 4.700281 8.732046 10.837191 6.080024 7.044088 22 C 6.074745 9.958451 11.634605 6.967568 7.955085 23 C 6.765588 10.226713 11.217389 6.773261 8.003446 24 C 6.297203 9.318026 9.912793 5.616406 7.143534 25 C 4.981808 7.997857 8.974268 4.478140 6.119579 26 C 5.266007 2.375624 3.626511 2.358306 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033973 4.687413 29 C 7.840894 3.617635 2.352109 4.947476 5.162540 30 C 6.927191 2.343956 3.609552 4.798195 4.724127 31 C 5.606859 1.355062 4.068234 3.686641 3.691419 32 H 7.989816 6.935889 6.850173 4.793046 3.124562 33 H 6.787555 3.435593 5.061899 4.297449 2.136527 34 H 4.110211 4.783089 5.739216 0.977188 3.230073 35 H 2.843674 2.290841 6.229623 3.356775 4.117444 36 H 2.449403 7.251529 10.609176 6.046982 6.844214 37 H 4.424574 8.741817 11.366363 6.581576 7.293181 38 H 6.771749 10.820528 12.683027 7.988673 8.802940 39 H 7.122529 9.758344 9.752014 5.804464 7.472321 40 H 4.925497 7.378261 7.964828 3.630079 5.623281 41 H 6.562145 4.514155 2.590321 2.248490 3.778747 42 H 8.874427 4.505248 2.596165 5.991645 6.132077 43 H 7.368065 2.555185 4.509546 5.767775 5.454548 44 H 4.155988 2.315403 6.150321 3.361140 2.073026 45 H 3.492615 3.842518 6.773213 2.725883 2.042647 46 H 4.210573 4.652650 5.473503 2.625125 5.183273 47 H 3.465311 4.391185 6.574233 3.943024 5.961785 48 H 4.611169 3.470748 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432217 0.000000 9 N 9.180695 11.266018 7.633308 0.000000 10 C 1.321700 1.358179 5.732459 9.951110 0.000000 11 C 2.203915 1.321597 5.668709 11.343287 2.086470 12 C 2.432577 3.602784 3.376641 10.052659 3.471741 13 C 3.301280 4.418383 2.972956 10.017343 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940694 3.172761 10.364936 6.788752 16 C 4.705866 6.430171 1.304637 8.894602 5.979291 17 C 6.019006 8.034514 2.306626 7.760895 7.335293 18 C 5.233566 7.363958 1.378586 6.863107 6.539271 19 C 8.245636 10.389573 6.487468 1.163013 9.101163 20 C 5.623013 7.863530 2.462835 5.393642 6.844611 21 C 6.532177 8.787260 3.732537 4.832383 7.708856 22 C 7.258690 9.510339 4.877772 3.510084 8.326670 23 C 7.189274 9.399161 5.090238 2.592328 8.164238 24 C 6.370188 8.537832 4.251958 3.511639 7.347967 25 C 5.536029 7.732303 2.870938 4.834363 6.648166 26 C 4.037252 4.386133 4.430075 11.353621 4.670801 27 C 4.414885 4.498184 5.186820 11.521178 4.799502 28 C 5.503858 5.081560 6.536378 12.835307 5.652964 29 C 6.196284 5.542026 7.211427 13.926234 6.328020 30 C 5.934074 5.447013 6.692510 13.798062 6.230424 31 C 4.923371 4.889167 5.367316 12.578119 5.451630 32 H 2.100731 2.150797 6.350324 9.650693 1.081825 33 H 3.232730 2.148603 6.165634 12.289103 3.146427 34 H 3.241761 5.025676 1.920199 8.168920 4.381442 35 H 5.086011 6.137247 3.322345 10.949206 6.145971 36 H 6.887752 8.923050 3.350449 7.716743 8.187714 37 H 6.896458 9.106708 4.073177 5.635865 8.097466 38 H 8.087396 10.319536 5.836200 3.491699 9.123139 39 H 6.634135 8.687603 4.891994 3.494971 7.491821 40 H 5.129400 7.219109 2.524413 5.648661 6.219007 41 H 4.202761 4.560322 4.929566 10.713067 4.599595 42 H 7.145104 6.270103 8.284602 14.927882 7.155439 43 H 6.730302 6.118325 7.453594 14.711015 6.999423 44 H 3.259957 3.959144 4.090249 10.984736 4.117629 45 H 2.517239 4.185974 2.765748 9.229146 3.746817 46 H 5.642991 6.971457 2.991173 9.638862 6.673583 47 H 6.639223 7.929341 3.469873 10.543109 7.748052 48 H 6.090166 6.953730 4.180071 11.327866 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969480 2.522980 1.504239 2.481340 17 C 7.212306 4.789182 4.818857 3.915598 4.673363 18 C 6.673988 4.387661 4.272270 3.671221 4.347378 19 C 10.380657 8.974902 8.933168 8.921608 9.263514 20 C 7.389530 5.369213 5.285664 4.934194 5.478725 21 C 8.377031 6.411813 6.530861 6.146937 6.769662 22 C 9.257468 7.492603 7.598030 7.345312 7.885369 23 C 9.261823 7.685202 7.633262 7.544547 7.934291 24 C 8.377630 6.841166 6.601975 6.599744 6.872351 25 C 7.400286 5.642019 5.346233 5.237602 5.562113 26 C 3.316567 2.517995 1.524988 2.537873 2.998597 27 C 3.738421 3.586334 2.534190 3.623005 3.665292 28 C 4.405990 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096027 30 C 4.381428 4.399276 3.851600 4.424443 4.636971 31 C 3.686115 3.113826 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591896 4.875291 5.920102 34 H 4.387217 2.659586 1.923776 2.478441 3.075064 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130618 5.747292 5.878157 4.951790 5.672473 37 H 8.617670 6.563651 6.822152 6.313202 7.047744 38 H 10.093553 8.353484 8.559683 8.276409 8.864256 39 H 8.628690 7.298821 6.943596 7.075685 7.214162 40 H 6.852828 5.155141 4.629944 4.613452 4.790138 41 H 4.023687 3.825699 2.725092 3.862945 3.818329 42 H 5.547756 6.136479 5.437900 6.176760 6.059785 43 H 5.028745 5.080240 4.700942 5.099462 5.349542 44 H 2.723950 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078974 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424805 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161199 3.763791 2.486709 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297919 6.766873 27 C 4.873190 7.238631 6.555017 10.530690 7.372204 28 C 6.128029 8.531623 7.907975 11.865742 8.752138 29 C 6.579245 8.992233 8.555867 12.917004 9.551131 30 C 5.874658 8.222252 7.968543 12.737743 9.099773 31 C 4.533177 6.860409 6.616168 11.497048 7.771502 32 H 6.762817 7.931659 7.047677 8.894257 7.142141 33 H 5.733411 7.629108 7.224375 11.296859 8.087430 34 H 2.433856 4.184536 3.169449 7.105951 3.781331 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829289 2.742232 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782715 4.034315 2.687010 4.593497 2.152080 41 H 4.889797 7.134986 6.275433 9.765562 6.905905 42 H 7.643511 10.058954 9.632283 13.934542 10.621398 43 H 6.520281 8.783563 8.671074 13.632544 9.877079 44 H 3.385062 5.144566 5.013273 9.890848 6.134808 45 H 2.553281 3.924042 3.538630 8.137554 4.485997 46 H 2.767200 4.798653 4.189571 8.574596 5.085536 47 H 2.690895 4.482730 4.394983 9.433017 5.580771 48 H 3.436289 5.707284 5.403940 10.242487 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039561 9.081598 9.037363 7.929042 6.717926 27 C 8.704112 9.612666 9.368727 8.147028 7.061728 28 C 10.087421 10.996186 10.727836 9.484157 8.423184 29 C 10.850228 11.858673 11.716591 10.527375 9.385019 30 C 10.333483 11.441871 11.462635 10.367938 9.136654 31 C 8.979489 10.111665 10.193816 9.151518 7.888633 32 H 7.913704 8.364052 8.099019 7.338901 6.830148 33 H 9.102866 10.067575 10.128243 9.226214 8.169209 34 H 5.111064 6.005542 5.852686 4.735874 3.543512 35 H 6.804321 8.074474 8.403945 7.546634 6.171403 36 H 2.932415 4.252806 5.275469 5.287842 4.290943 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255293 9.049231 8.674146 7.400721 6.416715 42 H 11.927478 12.924906 12.753912 11.544072 10.423584 43 H 11.064541 12.225133 12.328829 11.279851 10.015884 44 H 7.099233 8.258188 8.572068 7.795148 6.558508 45 H 5.426099 6.528206 6.829028 6.110375 4.919298 46 H 6.442520 7.429531 7.308331 6.150643 4.920398 47 H 6.778745 7.934584 8.089211 7.123587 5.811782 48 H 7.832749 8.935560 8.935734 7.822556 6.540407 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641972 5.633955 6.461289 7.226142 7.233156 33 H 3.159578 3.675728 4.089453 4.089971 3.621215 34 H 3.196343 3.611277 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104748 36 H 7.302340 8.314802 9.602634 10.032605 9.217936 37 H 8.342173 9.147963 10.518379 11.167560 10.526377 38 H 10.059768 10.636399 12.022193 12.855327 12.392429 39 H 8.152424 8.185672 9.468504 10.604088 10.586480 40 H 5.899047 6.126389 7.465031 8.475722 8.319293 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987087 4.052826 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654139 4.734222 5.439201 5.222371 47 H 4.008190 4.727356 5.639131 5.959723 5.405589 48 H 2.666692 3.192153 3.927897 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490862 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012590 4.964660 0.000000 35 H 2.833295 7.123864 4.786843 3.481433 0.000000 36 H 7.858159 8.734132 8.552665 5.226870 5.206688 37 H 9.148969 8.367974 9.279022 5.639144 6.817556 38 H 11.046145 9.117406 10.907627 7.028885 8.943162 39 H 9.447341 7.395305 9.501469 5.023924 8.084840 40 H 7.130752 6.469639 7.582276 2.759467 5.630028 41 H 3.369485 5.291258 4.230541 3.170957 4.522797 42 H 3.390732 8.010135 4.857155 6.933383 6.064861 43 H 2.136296 8.022635 4.128648 6.557717 4.576863 44 H 2.807658 5.154800 2.684978 3.642344 2.563057 45 H 4.106987 4.595870 3.790688 2.555957 3.020455 46 H 4.248093 7.417253 6.255344 2.653777 3.062839 47 H 4.428316 8.595657 6.840216 3.884643 2.513980 48 H 3.064998 7.890093 5.743619 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313147 0.000000 38 H 4.713090 2.457440 0.000000 39 H 6.301822 4.959450 4.305411 0.000000 40 H 4.762704 4.300445 4.958712 2.473159 0.000000 41 H 8.212021 8.809935 10.094665 7.337696 5.436655 42 H 11.095402 12.250689 13.926892 11.579341 9.494009 43 H 9.730043 11.174301 13.144504 11.550566 9.240098 44 H 6.035825 7.110391 9.065762 8.310238 6.116005 45 H 4.829707 5.526714 7.346543 6.682436 4.607646 46 H 5.809678 6.878672 8.454960 6.376958 4.040913 47 H 5.372874 6.965429 8.864077 7.541847 5.154611 48 H 6.703386 8.112801 9.924998 8.087710 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987245 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494981 6.393854 6.057146 4.767436 4.407279 47 H 4.896819 6.873349 5.984930 4.911369 4.822660 48 H 3.556675 5.131637 4.543202 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495529228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000003 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3524. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 0.000000048 -0.000000162 2 9 0.000000251 0.000000703 0.000000331 3 9 0.000000152 0.000000779 0.000000153 4 8 -0.000000067 0.000000155 0.000000037 5 7 0.000000164 -0.000000043 0.000000485 6 7 0.000000139 -0.000000231 0.000000429 7 7 0.000000414 -0.000000086 0.000000777 8 7 -0.000000148 -0.000000108 -0.000000414 9 7 -0.000000357 -0.000001491 -0.000000682 10 6 0.000000355 -0.000000182 0.000000546 11 6 0.000000333 0.000000107 0.000000703 12 6 0.000000176 0.000000170 0.000000313 13 6 -0.000000014 0.000000233 0.000000082 14 6 -0.000000081 0.000000389 0.000000035 15 6 -0.000000122 0.000000537 -0.000000236 16 6 -0.000000133 0.000000097 -0.000000187 17 6 -0.000000237 -0.000000268 -0.000000252 18 6 -0.000000082 -0.000000255 -0.000000204 19 6 -0.000000655 -0.000001131 -0.000000913 20 6 -0.000000189 -0.000000558 -0.000000384 21 6 -0.000000204 -0.000000834 -0.000000288 22 6 -0.000000156 -0.000001093 -0.000000499 23 6 -0.000000226 -0.000001068 -0.000000503 24 6 -0.000000287 -0.000000836 -0.000000363 25 6 -0.000000204 -0.000000584 -0.000000466 26 6 0.000000146 0.000000513 0.000000198 27 6 0.000000020 0.000000537 0.000000225 28 6 0.000000165 0.000000776 0.000000188 29 6 0.000000196 0.000000980 0.000000358 30 6 0.000000192 0.000000936 0.000000487 31 6 0.000000221 0.000000684 0.000000332 32 1 0.000000297 -0.000000467 0.000000616 33 1 0.000000379 0.000000296 0.000000772 34 1 0.000000065 -0.000000067 -0.000000187 35 1 0.000000107 0.000000405 0.000000096 36 1 -0.000000195 -0.000000345 -0.000000231 37 1 -0.000000215 -0.000000779 -0.000000327 38 1 -0.000000313 -0.000001182 -0.000000540 39 1 -0.000000377 -0.000000771 -0.000000621 40 1 -0.000000237 -0.000000368 -0.000000468 41 1 0.000000050 0.000000371 0.000000049 42 1 0.000000257 0.000001149 0.000000390 43 1 0.000000313 0.000001085 0.000000506 44 1 0.000000275 0.000000195 0.000000520 45 1 0.000000171 -0.000000025 0.000000260 46 1 -0.000000167 0.000000389 -0.000000369 47 1 -0.000000149 0.000000550 -0.000000393 48 1 -0.000000080 0.000000690 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001491 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000052 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 4.87D-11 DEPred=-8.32D-12 R=-5.85D+00 Trust test=-5.85D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.44288242D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 -0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 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0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.008905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964724 7.977454 6.695193 2 9 0 -2.003123 10.812782 2.790491 3 9 0 2.382330 9.359609 -0.049473 4 8 0 1.084524 8.430846 4.470814 5 7 0 1.112620 11.208228 5.094552 6 7 0 2.114135 10.936087 5.958475 7 7 0 2.699042 12.629212 4.575604 8 7 0 -0.487531 7.380560 6.491537 9 7 0 3.764030 4.202925 11.977360 10 6 0 3.038422 11.812917 5.606687 11 6 0 1.479361 12.215160 4.279703 12 6 0 -0.110883 10.438683 5.110350 13 6 0 -0.054233 9.196517 4.177881 14 6 0 -1.351271 8.341296 4.376553 15 6 0 -1.364439 7.115307 3.453919 16 6 0 -1.472848 7.893718 5.807506 17 6 0 -2.182973 7.278216 8.052153 18 6 0 -0.862873 7.032146 7.771469 19 6 0 2.980640 4.685596 11.266073 20 6 0 0.124823 6.437176 8.682566 21 6 0 -0.109526 6.367882 10.064134 22 6 0 0.820623 5.792444 10.914126 23 6 0 2.016766 5.277922 10.392554 24 6 0 2.266470 5.349287 9.015136 25 6 0 1.326693 5.924104 8.173678 26 6 0 0.066391 9.648061 2.726280 27 6 0 1.183166 9.291825 1.968383 28 6 0 1.294973 9.718858 0.653793 29 6 0 0.327565 10.500709 0.041347 30 6 0 -0.791195 10.863468 0.784802 31 6 0 -0.900685 10.436262 2.098353 32 1 0 3.989790 11.868457 6.118701 33 1 0 0.834740 12.611518 3.507634 34 1 0 0.911035 7.992836 5.326936 35 1 0 -2.211547 8.973731 4.140465 36 1 0 -2.733160 7.070287 8.958598 37 1 0 -1.019407 6.782771 10.485353 38 1 0 0.631872 5.746146 11.981244 39 1 0 3.191868 4.952058 8.611910 40 1 0 1.515564 5.972999 7.107185 41 1 0 1.958828 8.682234 2.414583 42 1 0 0.449150 10.815773 -0.988875 43 1 0 -1.580371 11.473024 0.358551 44 1 0 -0.939869 11.090003 4.828566 45 1 0 -0.258172 10.114518 6.141993 46 1 0 -0.481622 6.497545 3.633668 47 1 0 -2.257035 6.511275 3.636143 48 1 0 -1.367293 7.422580 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920413 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246253 4.793735 0.000000 5 N 5.442857 3.895244 5.611644 2.846698 0.000000 6 N 5.923772 5.196454 6.217126 3.090221 1.350354 7 N 7.629533 5.347560 5.672914 4.499325 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377567 9 N 9.350107 12.702316 13.158465 9.022378 10.172380 10 C 7.206482 5.860751 6.200107 4.067718 2.082461 11 C 6.598685 4.038825 5.264151 3.809652 1.346250 12 C 4.088250 3.016997 5.831320 2.422687 1.445478 13 C 4.036575 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008113 5.879323 2.439262 3.847802 15 C 3.716190 3.810430 5.599011 2.960091 5.057618 16 C 1.738015 4.231371 7.163479 2.935200 4.263675 17 C 1.715054 6.341182 9.529457 4.983080 5.920586 18 C 2.543572 6.356376 8.781547 4.079588 5.339300 19 C 8.190033 11.585154 12.257486 7.987347 9.171800 20 C 3.983391 7.641376 9.480794 4.757584 6.050829 21 C 4.700280 8.732051 10.837196 6.080033 7.044099 22 C 6.074744 9.958452 11.634608 6.967574 7.955088 23 C 6.765589 10.226707 11.217386 6.773257 8.003427 24 C 6.297205 9.318015 9.912782 5.616393 7.143496 25 C 4.981810 7.997847 8.974257 4.478126 6.119544 26 C 5.266010 2.375624 3.626511 2.358305 3.022818 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033970 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162535 30 C 6.927195 2.343956 3.609553 4.798193 4.724121 31 C 5.606865 1.355061 4.068234 3.686640 3.691414 32 H 7.989839 6.935880 6.850155 4.793044 3.124563 33 H 6.787563 3.435580 5.061913 4.297455 2.136527 34 H 4.110216 4.783091 5.739211 0.977188 3.230075 35 H 2.843674 2.290846 6.229622 3.356775 4.117444 36 H 2.449403 7.251535 10.609174 6.046986 6.844226 37 H 4.424572 8.741829 11.366374 6.581592 7.293212 38 H 6.771748 10.820533 12.683034 7.988683 8.802953 39 H 7.122532 9.758326 9.751996 5.804442 7.472265 40 H 4.925501 7.378245 7.964808 3.630050 5.623227 41 H 6.562142 4.514155 2.590321 2.248486 3.778749 42 H 8.874430 4.505248 2.596166 5.991643 6.132071 43 H 7.368071 2.555185 4.509547 5.767774 5.454541 44 H 4.155995 2.315407 6.150328 3.361141 2.073026 45 H 3.492635 3.842524 6.773211 2.725879 2.042647 46 H 4.210565 4.652653 5.473496 2.625124 5.183273 47 H 3.465298 4.391191 6.574228 3.943024 5.961786 48 H 4.611162 3.470751 4.882386 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180665 11.265990 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951079 0.000000 11 C 2.203915 1.321597 5.668706 11.343260 2.086470 12 C 2.432576 3.602784 3.376634 10.052634 3.471741 13 C 3.301279 4.418383 2.972953 10.017334 4.295527 14 C 4.609171 5.901769 2.478350 10.053094 5.730164 15 C 5.742094 6.940692 3.172766 10.364951 6.788751 16 C 4.705873 6.430175 1.304637 8.894602 5.979298 17 C 6.019024 8.034528 2.306626 7.760896 7.335311 18 C 5.233572 7.363963 1.378587 6.863107 6.539278 19 C 8.245609 10.389549 6.487468 1.163013 9.101138 20 C 5.623009 7.863527 2.462836 5.393642 6.844610 21 C 6.532197 8.787279 3.732540 4.832382 7.708879 22 C 7.258699 9.510348 4.877774 3.510083 8.326682 23 C 7.189254 9.399143 5.090239 2.592327 8.164219 24 C 6.370143 8.537791 4.251958 3.511639 7.347921 25 C 5.535989 7.732268 2.870936 4.834363 6.648127 26 C 4.037246 4.386127 4.430073 11.353613 4.670793 27 C 4.414877 4.498181 5.186818 11.521171 4.799493 28 C 5.503847 5.081552 6.536376 12.835301 5.652951 29 C 6.196272 5.542013 7.211426 13.926227 6.328004 30 C 5.934064 5.446998 6.692510 13.798054 6.230409 31 C 4.923363 4.889155 5.367315 12.578110 5.451619 32 H 2.100731 2.150797 6.350326 9.650661 1.081825 33 H 3.232730 2.148603 6.165630 12.289078 3.146427 34 H 3.241762 5.025679 1.920199 8.168914 4.381444 35 H 5.086013 6.137245 3.322343 10.949203 6.145971 36 H 6.887773 8.923066 3.350449 7.716746 8.187735 37 H 6.896502 9.106749 4.073182 5.635864 8.097514 38 H 8.087418 10.319559 5.836202 3.491699 9.123167 39 H 6.634066 8.687540 4.891992 3.494971 7.491749 40 H 5.129334 7.219052 2.524409 5.648661 6.218942 41 H 4.202755 4.560325 4.929562 10.713061 4.599589 42 H 7.145091 6.270088 8.284602 14.927875 7.155422 43 H 6.730291 6.118307 7.453594 14.711006 6.999407 44 H 3.259957 3.959145 4.090238 10.984706 4.117630 45 H 2.517239 4.185974 2.765739 9.229114 3.746818 46 H 5.642990 6.971457 2.991180 9.638882 6.673581 47 H 6.639225 7.929340 3.469880 10.543131 7.748052 48 H 6.090164 6.953726 4.180076 11.327882 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452025 2.969482 2.522981 1.504239 2.481340 17 C 7.212315 4.789188 4.818859 3.915598 4.673360 18 C 6.673989 4.387658 4.272269 3.671221 4.347381 19 C 10.380633 8.974879 8.933159 8.921608 9.263529 20 C 7.389524 5.369203 5.285661 4.934195 5.478733 21 C 8.377043 6.411816 6.530866 6.146940 6.769667 22 C 9.257472 7.492600 7.598032 7.345314 7.885376 23 C 9.261805 7.685182 7.633255 7.544548 7.934304 24 C 8.377594 6.841133 6.601960 6.599744 6.872369 25 C 7.400253 5.641988 5.346218 5.237602 5.562129 26 C 3.316565 2.517996 1.524987 2.537873 2.998596 27 C 3.738424 3.586335 2.534189 3.623003 3.665288 28 C 4.405990 4.728159 3.809514 4.770663 4.657431 29 C 4.714831 5.088308 4.354032 5.125969 5.096025 30 C 4.381419 4.399277 3.851600 4.424445 4.636972 31 C 3.686107 3.113828 2.564739 3.127635 3.616818 32 H 3.131193 4.458311 5.221127 6.633466 7.639455 33 H 1.081077 2.860789 3.591899 4.875290 5.920102 34 H 4.387221 2.659585 1.923776 2.478443 3.075066 35 H 4.914168 2.738531 2.169110 1.093521 2.154688 36 H 8.130628 5.747298 5.878160 4.951789 5.672469 37 H 8.617702 6.563670 6.822165 6.313206 7.047743 38 H 10.093568 8.353488 8.559689 8.276411 8.864261 39 H 8.628635 7.298777 6.943574 7.075684 7.214184 40 H 6.852776 5.155096 4.629919 4.613451 4.790161 41 H 4.023695 3.825700 2.725091 3.862942 3.818323 42 H 5.547750 6.136480 5.437900 6.176760 6.059784 43 H 5.028733 5.080241 4.700942 5.099465 5.349545 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730560 4.176701 46 H 6.078974 4.224998 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229693 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718047 1.403015 22 C 5.979376 4.406813 3.774561 2.452479 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944254 3.764506 2.453007 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297911 6.766871 27 C 4.873189 7.238630 6.555015 10.530684 7.372202 28 C 6.128028 8.531623 7.907974 11.865736 8.752136 29 C 6.579246 8.992234 8.555867 12.916998 9.551129 30 C 5.874659 8.222255 7.968544 12.737735 9.099771 31 C 4.533179 6.860412 6.616168 11.497040 7.771500 32 H 6.762825 7.931681 7.047687 8.894230 7.142142 33 H 5.733411 7.629113 7.224373 11.296836 8.087422 34 H 2.433859 4.184541 3.169451 7.105945 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492250 1.080547 2.215559 6.607474 2.940253 37 H 4.829292 2.742227 2.729808 4.583454 2.163039 38 H 6.867092 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883304 4.634008 2.675855 3.408421 40 H 3.782715 4.034320 2.687011 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765557 6.905901 42 H 7.643512 10.058955 9.632283 13.934536 10.621397 43 H 6.520283 8.783567 8.671076 13.632536 9.877078 44 H 3.385060 5.144565 5.013264 9.890820 6.134793 45 H 2.553286 3.924052 3.538626 8.137524 4.485982 46 H 2.767200 4.798651 4.189576 8.574615 5.085547 47 H 2.690894 4.482725 4.394988 9.433036 5.580781 48 H 3.436289 5.707282 5.403943 10.242501 6.526978 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081601 9.037358 7.929030 6.717914 27 C 8.704118 9.612670 9.368722 8.147016 7.061716 28 C 10.087427 10.996189 10.727832 9.484146 8.423173 29 C 10.850233 11.858676 11.716586 10.527364 9.385009 30 C 10.333488 11.441873 11.462630 10.367927 9.136644 31 C 8.979494 10.111667 10.193810 9.151506 7.888622 32 H 7.913732 8.364070 8.099000 7.338852 6.830107 33 H 9.102874 10.067576 10.128225 9.226181 8.169180 34 H 5.111073 6.005547 5.852683 4.735861 3.543497 35 H 6.804322 8.074474 8.403943 7.546632 6.171400 36 H 2.932411 4.252805 5.275472 5.287848 4.290949 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084778 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255298 9.049234 8.674141 7.400708 6.416702 42 H 11.927483 12.924909 12.753907 11.544062 10.423574 43 H 11.064546 12.225135 12.328824 11.279840 10.015875 44 H 7.099230 8.258178 8.572044 7.795114 6.558475 45 H 5.426100 6.528198 6.829002 6.110334 4.919259 46 H 6.442527 7.429541 7.308349 6.150667 4.920420 47 H 6.778747 7.934591 8.089229 7.123614 5.811807 48 H 7.832753 8.935567 8.935746 7.822573 6.540422 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641962 5.633942 6.461272 7.226123 7.233139 33 H 3.159581 3.675739 4.089463 4.089973 3.621210 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104751 36 H 7.302342 8.314802 9.602634 10.032606 9.217939 37 H 8.342185 9.147975 10.518391 11.167571 10.526389 38 H 10.059774 10.636406 12.022200 12.855334 12.392434 39 H 8.152404 8.185653 9.468486 10.604071 10.586463 40 H 5.899026 6.126367 7.465011 8.475705 8.319276 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740687 3.990159 4.929837 4.987095 4.052833 45 H 3.462661 4.491469 5.717442 6.140856 5.435489 46 H 3.324067 3.654133 4.734217 5.439198 5.222371 47 H 4.008189 4.727352 5.639128 5.959723 5.405591 48 H 2.666691 3.192149 3.927894 4.235058 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490849 0.000000 33 H 3.119216 4.162229 0.000000 34 H 4.435809 5.012590 4.964665 0.000000 35 H 2.833298 7.123864 4.786839 3.481435 0.000000 36 H 7.858162 8.734158 8.552669 5.226875 5.206687 37 H 9.148981 8.368029 9.279047 5.639161 6.817559 38 H 11.046151 9.117440 10.907637 7.028895 8.943162 39 H 9.447323 7.395225 9.501422 5.023902 8.084836 40 H 7.130735 6.469569 7.582231 2.759436 5.630025 41 H 3.369485 5.291248 4.230556 3.170952 4.522794 42 H 3.390732 8.010113 4.857157 6.933381 6.064862 43 H 2.136296 8.022617 4.128638 6.557717 4.576867 44 H 2.807664 5.154801 2.684978 3.642343 2.563056 45 H 4.106990 4.595870 3.790688 2.555953 3.020461 46 H 4.248093 7.417251 6.255346 2.653779 3.062839 47 H 4.428318 8.595656 6.840215 3.884645 2.513981 48 H 3.064999 7.890087 5.743618 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313135 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301829 4.959450 4.305411 0.000000 40 H 4.762712 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809947 10.094673 7.337674 5.436631 42 H 11.095404 12.250701 13.926898 11.579324 9.493993 43 H 9.730047 11.174312 13.144509 11.550550 9.240084 44 H 6.035824 7.110401 9.065758 8.310193 6.115962 45 H 4.829718 5.526734 7.346543 6.682384 4.607593 46 H 5.809675 6.878673 8.454968 6.376986 4.040943 47 H 5.372868 6.965422 8.864080 7.541880 5.154646 48 H 6.703383 8.112802 9.925003 8.087730 5.702616 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475166 5.987253 4.531885 0.000000 45 H 4.567287 7.200093 6.086210 1.772392 0.000000 46 H 3.494973 6.393851 6.057147 4.767435 4.407279 47 H 4.896812 6.873349 5.984933 4.911369 4.822664 48 H 3.556670 5.131636 4.543204 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722161 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499985734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000001 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3171 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2849 2420. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000192 0.000000102 -0.000000103 2 9 0.000000209 0.000000658 0.000000448 3 9 0.000000086 0.000000822 0.000000159 4 8 0.000000072 0.000000038 -0.000000060 5 7 0.000000334 0.000000032 0.000000463 6 7 0.000000300 -0.000000261 0.000000443 7 7 0.000000326 -0.000000013 0.000000724 8 7 -0.000000122 -0.000000088 -0.000000037 9 7 -0.000000500 -0.000001448 -0.000000808 10 6 0.000000222 -0.000000356 0.000000678 11 6 0.000000340 0.000000108 0.000000662 12 6 0.000000134 -0.000000000 0.000000386 13 6 0.000000135 0.000000349 0.000000135 14 6 0.000000064 0.000000317 -0.000000112 15 6 -0.000000088 0.000000466 -0.000000290 16 6 0.000000096 0.000000075 -0.000000047 17 6 -0.000000043 -0.000000214 -0.000000199 18 6 -0.000000204 -0.000000351 -0.000000377 19 6 -0.000000149 -0.000001387 -0.000000453 20 6 -0.000000226 -0.000000565 -0.000000329 21 6 -0.000000257 -0.000000726 -0.000000470 22 6 -0.000000386 -0.000000954 -0.000000489 23 6 -0.000000391 -0.000001011 -0.000000599 24 6 -0.000000339 -0.000000769 -0.000000729 25 6 -0.000000265 -0.000000578 -0.000000463 26 6 0.000000090 0.000000519 0.000000194 27 6 0.000000149 0.000000561 0.000000076 28 6 0.000000128 0.000000748 0.000000287 29 6 0.000000221 0.000000976 0.000000327 30 6 0.000000287 0.000000933 0.000000332 31 6 0.000000174 0.000000721 0.000000369 32 1 0.000000288 -0.000000414 0.000000625 33 1 0.000000377 0.000000308 0.000000681 34 1 -0.000000152 0.000000016 0.000000013 35 1 -0.000000013 0.000000515 0.000000024 36 1 -0.000000105 -0.000000366 -0.000000320 37 1 -0.000000171 -0.000000771 -0.000000320 38 1 -0.000000283 -0.000001200 -0.000000449 39 1 -0.000000305 -0.000000854 -0.000000618 40 1 -0.000000248 -0.000000419 -0.000000429 41 1 0.000000022 0.000000432 0.000000021 42 1 0.000000245 0.000001132 0.000000422 43 1 0.000000280 0.000001079 0.000000522 44 1 0.000000190 0.000000260 0.000000357 45 1 0.000000104 -0.000000105 0.000000298 46 1 -0.000000176 0.000000413 -0.000000368 47 1 -0.000000187 0.000000567 -0.000000359 48 1 -0.000000072 0.000000703 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000050 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -3.18D-12 DEPred=-1.01D-11 R= 3.16D-01 Trust test= 3.16D-01 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.91181085D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 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0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80827 -0.00000 0.00000 -0.00001 -0.00001 -0.80828 D65 -1.77116 -0.00000 0.00000 -0.00001 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0.00000 0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13946 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 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0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.957958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964717 7.977469 6.695199 2 9 0 -2.003129 10.812768 2.790484 3 9 0 2.382337 9.359618 -0.049472 4 8 0 1.084528 8.430857 4.470819 5 7 0 1.112612 11.208238 5.094551 6 7 0 2.114120 10.936105 5.958485 7 7 0 2.699033 12.629225 4.575610 8 7 0 -0.487526 7.380562 6.491538 9 7 0 3.764020 4.202890 11.977352 10 6 0 3.038407 11.812937 5.606700 11 6 0 1.479356 12.215167 4.279700 12 6 0 -0.110889 10.438690 5.110345 13 6 0 -0.054230 9.196521 4.177880 14 6 0 -1.351265 8.341295 4.376553 15 6 0 -1.364427 7.115302 3.453924 16 6 0 -1.472842 7.893723 5.807508 17 6 0 -2.182966 7.278230 8.052159 18 6 0 -0.862867 7.032152 7.771472 19 6 0 2.980633 4.685569 11.266067 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109512 6.367903 10.064137 22 6 0 0.820634 5.792457 10.914128 23 6 0 2.016763 5.277905 10.392550 24 6 0 2.266455 5.349251 9.015129 25 6 0 1.326682 5.924076 8.173674 26 6 0 0.066393 9.648061 2.726278 27 6 0 1.183171 9.291831 1.968384 28 6 0 1.294977 9.718861 0.653792 29 6 0 0.327563 10.500703 0.041343 30 6 0 -0.791200 10.863456 0.784795 31 6 0 -0.900688 10.436254 2.098348 32 1 0 3.989770 11.868483 6.118722 33 1 0 0.834740 12.611518 3.507623 34 1 0 0.911038 7.992848 5.326942 35 1 0 -2.211544 8.973726 4.140461 36 1 0 -2.733151 7.070304 8.958604 37 1 0 -1.019381 6.782815 10.485360 38 1 0 0.631892 5.746174 11.981248 39 1 0 3.191843 4.951999 8.611899 40 1 0 1.515543 5.972955 7.107178 41 1 0 1.958838 8.682248 2.414586 42 1 0 0.449147 10.815764 -0.988881 43 1 0 -1.580380 11.473005 0.358542 44 1 0 -0.939875 11.090007 4.828551 45 1 0 -0.258185 10.114529 6.141987 46 1 0 -0.481608 6.497545 3.633678 47 1 0 -2.257020 6.511268 3.636149 48 1 0 -1.367280 7.422571 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920403 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642177 4.246252 4.793739 0.000000 5 N 5.442844 3.895249 5.611646 2.846696 0.000000 6 N 5.923754 5.196459 6.217137 3.090223 1.350354 7 N 7.629519 5.347572 5.672919 4.499323 2.192085 8 N 2.556217 5.270189 7.411990 2.767270 4.377570 9 N 9.350106 12.702324 13.158472 9.022384 10.172405 10 C 7.206465 5.860759 6.200119 4.067718 2.082461 11 C 6.598674 4.038836 5.264149 3.809648 1.346250 12 C 4.088240 3.016995 5.831319 2.422687 1.445479 13 C 4.036572 2.887097 4.882004 1.403149 2.499762 14 C 2.848107 3.008109 5.879325 2.439262 3.847801 15 C 3.716197 3.810426 5.599016 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935199 4.263671 17 C 1.715054 6.341177 9.529458 4.983077 5.920577 18 C 2.543572 6.356374 8.781549 4.079588 5.339299 19 C 8.190032 11.585161 12.257492 7.987352 9.171822 20 C 3.983391 7.641377 9.480797 4.757584 6.050835 21 C 4.700281 8.732047 10.837193 6.080026 7.044091 22 C 6.074745 9.958452 11.634606 6.967569 7.955087 23 C 6.765588 10.226713 11.217390 6.773261 8.003445 24 C 6.297203 9.318024 9.912792 5.616404 7.143530 25 C 4.981808 7.997855 8.974267 4.478138 6.119574 26 C 5.266008 2.375624 3.626511 2.358307 3.022820 27 C 6.424585 3.625135 2.348262 2.648242 3.667494 28 C 7.594474 4.079165 1.343870 4.033973 4.687413 29 C 7.840894 3.617635 2.352109 4.947476 5.162540 30 C 6.927191 2.343956 3.609552 4.798195 4.724127 31 C 5.606860 1.355062 4.068234 3.686641 3.691419 32 H 7.989819 6.935888 6.850173 4.793046 3.124562 33 H 6.787557 3.435592 5.061900 4.297449 2.136527 34 H 4.110212 4.783089 5.739216 0.977188 3.230072 35 H 2.843674 2.290841 6.229622 3.356775 4.117444 36 H 2.449403 7.251530 10.609176 6.046983 6.844217 37 H 4.424573 8.741819 11.366366 6.581578 7.293187 38 H 6.771749 10.820529 12.683030 7.988676 8.802944 39 H 7.122530 9.758341 9.752013 5.804461 7.472313 40 H 4.925498 7.378258 7.964826 3.630074 5.623273 41 H 6.562145 4.514155 2.590321 2.248490 3.778748 42 H 8.874427 4.505248 2.596165 5.991645 6.132076 43 H 7.368065 2.555185 4.509546 5.767775 5.454548 44 H 4.155990 2.315403 6.150321 3.361140 2.073026 45 H 3.492618 3.842518 6.773213 2.725883 2.042647 46 H 4.210571 4.652650 5.473503 2.625125 5.183273 47 H 3.465308 4.391185 6.574232 3.943024 5.961785 48 H 4.611168 3.470749 4.882389 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432217 0.000000 9 N 9.180693 11.266016 7.633308 0.000000 10 C 1.321700 1.358179 5.732459 9.951107 0.000000 11 C 2.203915 1.321597 5.668709 11.343285 2.086470 12 C 2.432577 3.602784 3.376640 10.052657 3.471741 13 C 3.301280 4.418383 2.972956 10.017343 4.295528 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940694 3.172761 10.364937 6.788752 16 C 4.705866 6.430171 1.304637 8.894602 5.979291 17 C 6.019009 8.034516 2.306626 7.760895 7.335296 18 C 5.233567 7.363959 1.378587 6.863107 6.539272 19 C 8.245634 10.389571 6.487468 1.163013 9.101161 20 C 5.623013 7.863530 2.462835 5.393642 6.844611 21 C 6.532181 8.787264 3.732537 4.832383 7.708860 22 C 7.258693 9.510341 4.877772 3.510083 8.326673 23 C 7.189273 9.399159 5.090238 2.592328 8.164236 24 C 6.370182 8.537827 4.251958 3.511639 7.347961 25 C 5.536023 7.732299 2.870937 4.834363 6.648160 26 C 4.037252 4.386133 4.430075 11.353621 4.670801 27 C 4.414884 4.498185 5.186820 11.521178 4.799502 28 C 5.503857 5.081560 6.536378 12.835308 5.652964 29 C 6.196283 5.542026 7.211427 13.926234 6.328019 30 C 5.934074 5.447013 6.692510 13.798062 6.230423 31 C 4.923370 4.889166 5.367316 12.578118 5.451629 32 H 2.100731 2.150797 6.350324 9.650691 1.081825 33 H 3.232730 2.148603 6.165634 12.289101 3.146427 34 H 3.241760 5.025676 1.920199 8.168920 4.381442 35 H 5.086011 6.137247 3.322344 10.949205 6.145971 36 H 6.887756 8.923053 3.350449 7.716743 8.187717 37 H 6.896466 9.106715 4.073178 5.635865 8.097474 38 H 8.087401 10.319541 5.836200 3.491699 9.123145 39 H 6.634125 8.687595 4.891994 3.494971 7.491811 40 H 5.129390 7.219101 2.524412 5.648661 6.218997 41 H 4.202761 4.560323 4.929566 10.713068 4.599595 42 H 7.145103 6.270102 8.284602 14.927883 7.155439 43 H 6.730301 6.118324 7.453594 14.711014 6.999422 44 H 3.259957 3.959144 4.090248 10.984733 4.117629 45 H 2.517239 4.185974 2.765747 9.229143 3.746817 46 H 5.642991 6.971457 2.991174 9.638864 6.673583 47 H 6.639223 7.929341 3.469874 10.543112 7.748052 48 H 6.090166 6.953730 4.180072 11.327868 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969480 2.522980 1.504239 2.481340 17 C 7.212308 4.789183 4.818858 3.915598 4.673362 18 C 6.673988 4.387661 4.272270 3.671221 4.347378 19 C 10.380655 8.974900 8.933168 8.921608 9.263516 20 C 7.389530 5.369213 5.285664 4.934194 5.478725 21 C 8.377034 6.411815 6.530862 6.146938 6.769662 22 C 9.257470 7.492604 7.598031 7.345312 7.885369 23 C 9.261821 7.685200 7.633262 7.544547 7.934293 24 C 8.377626 6.841162 6.601973 6.599744 6.872353 25 C 7.400281 5.642015 5.346231 5.237602 5.562115 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738422 3.586334 2.534190 3.623005 3.665292 28 C 4.405990 4.728158 3.809514 4.770664 4.657434 29 C 4.714837 5.088307 4.354032 5.125969 5.096026 30 C 4.381428 4.399276 3.851600 4.424443 4.636971 31 C 3.686115 3.113826 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591896 4.875291 5.920102 34 H 4.387217 2.659585 1.923776 2.478441 3.075065 35 H 4.914171 2.738530 2.169110 1.093521 2.154688 36 H 8.130620 5.747294 5.878158 4.951790 5.672472 37 H 8.617676 6.563655 6.822155 6.313203 7.047743 38 H 10.093557 8.353487 8.559685 8.276409 8.864256 39 H 8.628683 7.298815 6.943593 7.075685 7.214165 40 H 6.852820 5.155135 4.629941 4.613452 4.790140 41 H 4.023688 3.825699 2.725092 3.862945 3.818328 42 H 5.547757 6.136479 5.437900 6.176760 6.059784 43 H 5.028745 5.080240 4.700942 5.099462 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078974 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979374 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161199 3.763791 2.486710 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297918 6.766873 27 C 4.873190 7.238631 6.555017 10.530690 7.372205 28 C 6.128029 8.531623 7.907975 11.865743 8.752139 29 C 6.579245 8.992233 8.555868 12.917004 9.551131 30 C 5.874657 8.222252 7.968543 12.737742 9.099773 31 C 4.533177 6.860409 6.616168 11.497048 7.771502 32 H 6.762818 7.931663 7.047678 8.894255 7.142142 33 H 5.733411 7.629110 7.224375 11.296857 8.087429 34 H 2.433856 4.184537 3.169449 7.105950 3.781331 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867090 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782715 4.034315 2.687010 4.593497 2.152080 41 H 4.889797 7.134986 6.275433 9.765563 6.905905 42 H 7.643511 10.058954 9.632283 13.934542 10.621399 43 H 6.520280 8.783563 8.671074 13.632543 9.877079 44 H 3.385062 5.144567 5.013273 9.890846 6.134807 45 H 2.553282 3.924044 3.538630 8.137551 4.485996 46 H 2.767200 4.798652 4.189571 8.574598 5.085537 47 H 2.690895 4.482729 4.394983 9.433019 5.580772 48 H 3.436289 5.707284 5.403940 10.242488 6.526971 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081600 9.037363 7.929041 6.717925 27 C 8.704114 9.612668 9.368727 8.147028 7.061727 28 C 10.087423 10.996188 10.727836 9.484156 8.423183 29 C 10.850229 11.858674 11.716591 10.527374 9.385018 30 C 10.333484 11.441872 11.462635 10.367937 9.136653 31 C 8.979490 10.111666 10.193815 9.151517 7.888632 32 H 7.913709 8.364056 8.099018 7.338895 6.830142 33 H 9.102868 10.067577 10.128241 9.226210 8.169205 34 H 5.111066 6.005543 5.852686 4.735873 3.543510 35 H 6.804321 8.074475 8.403945 7.546634 6.171403 36 H 2.932414 4.252806 5.275469 5.287843 4.290944 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255295 9.049232 8.674146 7.400720 6.416714 42 H 11.927480 12.924907 12.753912 11.544071 10.423583 43 H 11.064542 12.225134 12.328829 11.279850 10.015883 44 H 7.099235 8.258189 8.572067 7.795144 6.558504 45 H 5.426100 6.528207 6.829026 6.110370 4.919293 46 H 6.442520 7.429531 7.308333 6.150646 4.920400 47 H 6.778745 7.934584 8.089213 7.123590 5.811785 48 H 7.832749 8.935560 8.935735 7.822557 6.540409 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641971 5.633954 6.461289 7.226142 7.233155 33 H 3.159578 3.675729 4.089454 4.089972 3.621215 34 H 3.196343 3.611277 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000778 5.057815 4.104748 36 H 7.302340 8.314803 9.602634 10.032605 9.217936 37 H 8.342175 9.147965 10.518381 11.167562 10.526379 38 H 10.059770 10.636401 12.022195 12.855329 12.392430 39 H 8.152421 8.185670 9.468503 10.604087 10.586478 40 H 5.899044 6.126386 7.465028 8.475720 8.319290 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990153 4.929830 4.987088 4.052826 45 H 3.462660 4.491470 5.717443 6.140855 5.435486 46 H 3.324069 3.654139 4.734221 5.439201 5.222371 47 H 4.008190 4.727355 5.639130 5.959723 5.405589 48 H 2.666692 3.192152 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490861 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012589 4.964660 0.000000 35 H 2.833295 7.123864 4.786843 3.481433 0.000000 36 H 7.858159 8.734136 8.552666 5.226871 5.206688 37 H 9.148971 8.367983 9.279027 5.639147 6.817557 38 H 11.046147 9.117413 10.907631 7.028887 8.943162 39 H 9.447339 7.395294 9.501463 5.023921 8.084840 40 H 7.130749 6.469628 7.582269 2.759463 5.630028 41 H 3.369485 5.291257 4.230542 3.170957 4.522797 42 H 3.390732 8.010134 4.857156 6.933383 6.064860 43 H 2.136296 8.022634 4.128648 6.557717 4.576863 44 H 2.807658 5.154800 2.684978 3.642344 2.563057 45 H 4.106987 4.595870 3.790688 2.555956 3.020455 46 H 4.248093 7.417253 6.255344 2.653778 3.062839 47 H 4.428316 8.595657 6.840216 3.884643 2.513980 48 H 3.064998 7.890092 5.743619 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313145 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301823 4.959450 4.305411 0.000000 40 H 4.762705 4.300445 4.958712 2.473159 0.000000 41 H 8.212022 8.809938 10.094668 7.337694 5.436653 42 H 11.095402 12.250692 13.926894 11.579339 9.494007 43 H 9.730043 11.174303 13.144506 11.550564 9.240096 44 H 6.035826 7.110394 9.065764 8.310232 6.115999 45 H 4.829710 5.526718 7.346545 6.682430 4.607639 46 H 5.809677 6.878672 8.454961 6.376961 4.040917 47 H 5.372872 6.965427 8.864077 7.541851 5.154615 48 H 6.703385 8.112801 9.924998 8.087712 5.702598 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987245 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494980 6.393854 6.057146 4.767436 4.407279 47 H 4.896818 6.873349 5.984929 4.911369 4.822660 48 H 3.556674 5.131636 4.543202 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495590035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000003 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3642 725. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 0.000000051 -0.000000178 2 9 0.000000227 0.000000712 0.000000337 3 9 0.000000143 0.000000782 0.000000166 4 8 -0.000000055 0.000000156 0.000000035 5 7 0.000000183 -0.000000042 0.000000495 6 7 0.000000109 -0.000000234 0.000000416 7 7 0.000000419 -0.000000081 0.000000774 8 7 -0.000000207 -0.000000058 -0.000000494 9 7 -0.000000427 -0.000001446 -0.000000748 10 6 0.000000362 -0.000000180 0.000000547 11 6 0.000000323 0.000000093 0.000000704 12 6 0.000000208 0.000000195 0.000000332 13 6 -0.000000050 0.000000191 0.000000100 14 6 -0.000000107 0.000000382 0.000000084 15 6 -0.000000126 0.000000550 -0.000000226 16 6 -0.000000072 0.000000066 -0.000000166 17 6 -0.000000283 -0.000000253 -0.000000239 18 6 -0.000000047 -0.000000262 -0.000000223 19 6 -0.000000423 -0.000001276 -0.000000700 20 6 -0.000000188 -0.000000561 -0.000000380 21 6 -0.000000217 -0.000000826 -0.000000289 22 6 -0.000000231 -0.000001057 -0.000000470 23 6 -0.000000321 -0.000001011 -0.000000593 24 6 -0.000000277 -0.000000831 -0.000000448 25 6 -0.000000212 -0.000000576 -0.000000486 26 6 0.000000118 0.000000526 0.000000227 27 6 0.000000048 0.000000529 0.000000212 28 6 0.000000157 0.000000797 0.000000141 29 6 0.000000175 0.000000979 0.000000388 30 6 0.000000212 0.000000923 0.000000494 31 6 0.000000241 0.000000700 0.000000261 32 1 0.000000301 -0.000000465 0.000000623 33 1 0.000000375 0.000000300 0.000000765 34 1 0.000000069 -0.000000068 -0.000000191 35 1 0.000000116 0.000000398 0.000000095 36 1 -0.000000203 -0.000000349 -0.000000213 37 1 -0.000000212 -0.000000777 -0.000000322 38 1 -0.000000300 -0.000001187 -0.000000513 39 1 -0.000000355 -0.000000790 -0.000000615 40 1 -0.000000236 -0.000000374 -0.000000466 41 1 0.000000064 0.000000361 0.000000061 42 1 0.000000257 0.000001144 0.000000402 43 1 0.000000322 0.000001076 0.000000510 44 1 0.000000274 0.000000198 0.000000522 45 1 0.000000167 -0.000000025 0.000000250 46 1 -0.000000166 0.000000385 -0.000000373 47 1 -0.000000142 0.000000549 -0.000000398 48 1 -0.000000079 0.000000688 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000051 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -2.73D-11 DEPred=-7.96D-12 R= 3.43D+00 Trust test= 3.43D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.83437908D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 -0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 -0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 -0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00000 0.00000 -1.56632 D15 2.57044 -0.00000 0.00000 0.00000 0.00000 2.57044 D16 0.53113 0.00000 0.00000 0.00000 0.00000 0.53114 D17 1.54006 0.00000 0.00000 0.00000 0.00000 1.54006 D18 -0.60637 -0.00000 0.00000 -0.00000 -0.00000 -0.60637 D19 -2.64567 0.00000 0.00000 -0.00000 -0.00000 -2.64567 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12400 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 -0.00000 0.00000 0.00000 0.00000 0.91814 D31 3.03379 -0.00000 0.00000 0.00000 0.00000 3.03379 D32 -1.13545 0.00000 0.00000 0.00001 0.00001 -1.13545 D33 3.04830 -0.00000 0.00000 0.00000 0.00000 3.04831 D34 -1.11923 -0.00000 0.00000 0.00001 0.00001 -1.11923 D35 0.99471 0.00000 0.00000 0.00001 0.00001 0.99472 D36 -1.14767 -0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 0.00000 0.00000 0.00001 0.00001 0.96798 D38 3.08192 0.00000 0.00000 0.00001 0.00001 3.08193 D39 -1.05376 0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 -0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36132 0.00000 0.00000 0.00001 0.00001 2.36133 D64 -0.80828 0.00000 0.00000 0.00001 0.00001 -0.80827 D65 -1.77117 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34241 0.00000 0.00000 0.00001 0.00001 1.34242 D67 0.30103 0.00000 0.00000 0.00001 0.00001 0.30104 D68 -2.86858 0.00000 0.00000 0.00001 0.00001 -2.86857 D69 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 0.00000 0.00000 0.00000 0.00000 3.10316 D72 -0.02292 -0.00000 0.00000 0.00000 0.00000 -0.02292 D73 2.86903 0.00000 0.00000 0.00002 0.00002 2.86905 D74 -0.27415 0.00000 0.00000 0.00002 0.00002 -0.27413 D75 -0.28887 0.00000 0.00000 0.00002 0.00002 -0.28886 D76 2.85113 0.00000 0.00000 0.00002 0.00002 2.85114 D77 3.12941 0.00000 0.00000 0.00000 0.00000 3.12941 D78 -0.03135 0.00000 0.00000 0.00000 0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 0.00000 0.00000 -0.01061 D80 3.11182 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D82 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D83 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11634 0.00000 0.00000 -0.00000 -0.00000 -3.11634 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 -0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.301801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964724 7.977454 6.695194 2 9 0 -2.003123 10.812781 2.790490 3 9 0 2.382331 9.359609 -0.049472 4 8 0 1.084523 8.430847 4.470814 5 7 0 1.112619 11.208228 5.094552 6 7 0 2.114133 10.936088 5.958477 7 7 0 2.699042 12.629212 4.575605 8 7 0 -0.487531 7.380560 6.491537 9 7 0 3.764031 4.202923 11.977359 10 6 0 3.038421 11.812918 5.606689 11 6 0 1.479362 12.215160 4.279703 12 6 0 -0.110883 10.438684 5.110350 13 6 0 -0.054233 9.196517 4.177881 14 6 0 -1.351271 8.341296 4.376553 15 6 0 -1.364440 7.115307 3.453919 16 6 0 -1.472848 7.893718 5.807506 17 6 0 -2.182973 7.278216 8.052154 18 6 0 -0.862873 7.032146 7.771469 19 6 0 2.980641 4.685595 11.266072 20 6 0 0.124823 6.437176 8.682566 21 6 0 -0.109525 6.367883 10.064134 22 6 0 0.820624 5.792445 10.914126 23 6 0 2.016767 5.277921 10.392553 24 6 0 2.266470 5.349286 9.015135 25 6 0 1.326692 5.924103 8.173678 26 6 0 0.066391 9.648061 2.726280 27 6 0 1.183166 9.291825 1.968384 28 6 0 1.294974 9.718858 0.653793 29 6 0 0.327565 10.500708 0.041347 30 6 0 -0.791195 10.863467 0.784801 31 6 0 -0.900685 10.436261 2.098352 32 1 0 3.989788 11.868458 6.118704 33 1 0 0.834741 12.611517 3.507633 34 1 0 0.911035 7.992837 5.326936 35 1 0 -2.211548 8.973732 4.140465 36 1 0 -2.733160 7.070287 8.958598 37 1 0 -1.019405 6.782773 10.485353 38 1 0 0.631874 5.746148 11.981244 39 1 0 3.191867 4.952055 8.611909 40 1 0 1.515563 5.972997 7.107184 41 1 0 1.958829 8.682235 2.414584 42 1 0 0.449151 10.815772 -0.988876 43 1 0 -1.580371 11.473022 0.358550 44 1 0 -0.939869 11.090004 4.828565 45 1 0 -0.258173 10.114519 6.141992 46 1 0 -0.481623 6.497546 3.633669 47 1 0 -2.257035 6.511276 3.636143 48 1 0 -1.367294 7.422580 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920413 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246253 4.793735 0.000000 5 N 5.442857 3.895245 5.611644 2.846697 0.000000 6 N 5.923771 5.196455 6.217127 3.090222 1.350354 7 N 7.629532 5.347562 5.672913 4.499325 2.192085 8 N 2.556217 5.270190 7.411986 2.767269 4.377567 9 N 9.350107 12.702317 13.158464 9.022378 10.172380 10 C 7.206482 5.860752 6.200107 4.067718 2.082461 11 C 6.598685 4.038827 5.264150 3.809651 1.346250 12 C 4.088250 3.016997 5.831319 2.422687 1.445478 13 C 4.036575 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008113 5.879324 2.439262 3.847802 15 C 3.716190 3.810429 5.599012 2.960091 5.057618 16 C 1.738015 4.231372 7.163479 2.935200 4.263675 17 C 1.715054 6.341183 9.529456 4.983080 5.920586 18 C 2.543572 6.356377 8.781546 4.079588 5.339300 19 C 8.190033 11.585155 12.257484 7.987347 9.171800 20 C 3.983391 7.641376 9.480793 4.757583 6.050828 21 C 4.700280 8.732051 10.837195 6.080032 7.044098 22 C 6.074744 9.958453 11.634607 6.967573 7.955087 23 C 6.765589 10.226708 11.217384 6.773257 8.003427 24 C 6.297205 9.318015 9.912780 5.616392 7.143497 25 C 4.981810 7.997847 8.974256 4.478126 6.119545 26 C 5.266011 2.375624 3.626511 2.358305 3.022818 27 C 6.424585 3.625135 2.348262 2.648239 3.667493 28 C 7.594474 4.079165 1.343870 4.033970 4.687410 29 C 7.840897 3.617635 2.352110 4.947473 5.162535 30 C 6.927196 2.343956 3.609552 4.798193 4.724122 31 C 5.606866 1.355061 4.068234 3.686640 3.691414 32 H 7.989837 6.935882 6.850156 4.793044 3.124563 33 H 6.787564 3.435581 5.061910 4.297454 2.136527 34 H 4.110216 4.783091 5.739211 0.977188 3.230075 35 H 2.843674 2.290846 6.229623 3.356775 4.117444 36 H 2.449403 7.251536 10.609174 6.046985 6.844226 37 H 4.424572 8.741830 11.366373 6.581591 7.293211 38 H 6.771748 10.820533 12.683033 7.988682 8.802952 39 H 7.122532 9.758327 9.751994 5.804442 7.472267 40 H 4.925501 7.378246 7.964807 3.630051 5.623229 41 H 6.562142 4.514155 2.590321 2.248486 3.778748 42 H 8.874430 4.505248 2.596166 5.991642 6.132071 43 H 7.368072 2.555185 4.509546 5.767774 5.454542 44 H 4.155997 2.315408 6.150328 3.361141 2.073026 45 H 3.492635 3.842524 6.773211 2.725880 2.042647 46 H 4.210565 4.652652 5.473496 2.625125 5.183273 47 H 3.465299 4.391190 6.574229 3.943024 5.961786 48 H 4.611162 3.470750 4.882387 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432215 0.000000 9 N 9.180665 11.265989 7.633309 0.000000 10 C 1.321701 1.358178 5.732459 9.951079 0.000000 11 C 2.203915 1.321597 5.668706 11.343260 2.086470 12 C 2.432576 3.602784 3.376634 10.052636 3.471741 13 C 3.301279 4.418383 2.972953 10.017334 4.295527 14 C 4.609171 5.901770 2.478350 10.053094 5.730164 15 C 5.742094 6.940693 3.172766 10.364951 6.788751 16 C 4.705873 6.430175 1.304637 8.894602 5.979297 17 C 6.019023 8.034527 2.306626 7.760897 7.335310 18 C 5.233571 7.363962 1.378587 6.863107 6.539277 19 C 8.245610 10.389548 6.487469 1.163013 9.101137 20 C 5.623008 7.863526 2.462836 5.393643 6.844609 21 C 6.532195 8.787277 3.732540 4.832382 7.708877 22 C 7.258698 9.510347 4.877774 3.510083 8.326680 23 C 7.189254 9.399142 5.090239 2.592327 8.164218 24 C 6.370144 8.537791 4.251958 3.511639 7.347922 25 C 5.535989 7.732268 2.870936 4.834363 6.648127 26 C 4.037246 4.386128 4.430073 11.353613 4.670794 27 C 4.414877 4.498181 5.186817 11.521170 4.799493 28 C 5.503848 5.081552 6.536376 12.835300 5.652952 29 C 6.196273 5.542014 7.211425 13.926226 6.328006 30 C 5.934065 5.447000 6.692509 13.798053 6.230411 31 C 4.923364 4.889157 5.367315 12.578110 5.451620 32 H 2.100731 2.150797 6.350325 9.650660 1.081825 33 H 3.232730 2.148603 6.165630 12.289078 3.146427 34 H 3.241761 5.025679 1.920199 8.168914 4.381444 35 H 5.086013 6.137245 3.322343 10.949203 6.145971 36 H 6.887772 8.923066 3.350449 7.716746 8.187734 37 H 6.896499 9.106746 4.073182 5.635864 8.097510 38 H 8.087416 10.319557 5.836202 3.491699 9.123164 39 H 6.634068 8.687541 4.891992 3.494972 7.491750 40 H 5.129336 7.219053 2.524409 5.648661 6.218944 41 H 4.202755 4.560324 4.929561 10.713060 4.599589 42 H 7.145092 6.270089 8.284601 14.927874 7.155423 43 H 6.730293 6.118309 7.453594 14.711006 6.999409 44 H 3.259957 3.959145 4.090239 10.984708 4.117629 45 H 2.517239 4.185974 2.765740 9.229116 3.746818 46 H 5.642990 6.971457 2.991180 9.638881 6.673582 47 H 6.639225 7.929340 3.469880 10.543130 7.748052 48 H 6.090164 6.953726 4.180076 11.327881 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452025 2.969482 2.522981 1.504239 2.481340 17 C 7.212315 4.789188 4.818859 3.915598 4.673360 18 C 6.673988 4.387658 4.272269 3.671221 4.347381 19 C 10.380633 8.974880 8.933160 8.921608 9.263528 20 C 7.389524 5.369203 5.285661 4.934194 5.478732 21 C 8.377042 6.411816 6.530865 6.146940 6.769666 22 C 9.257471 7.492600 7.598032 7.345314 7.885376 23 C 9.261804 7.685183 7.633255 7.544548 7.934304 24 C 8.377594 6.841135 6.601960 6.599744 6.872368 25 C 7.400253 5.641989 5.346218 5.237602 5.562129 26 C 3.316565 2.517996 1.524988 2.537873 2.998596 27 C 3.738423 3.586335 2.534189 3.623003 3.665289 28 C 4.405989 4.728159 3.809514 4.770664 4.657431 29 C 4.714832 5.088308 4.354032 5.125969 5.096025 30 C 4.381420 4.399277 3.851600 4.424445 4.636972 31 C 3.686108 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633467 7.639455 33 H 1.081077 2.860789 3.591898 4.875290 5.920102 34 H 4.387220 2.659585 1.923777 2.478443 3.075066 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130628 5.747299 5.878160 4.951790 5.672469 37 H 8.617700 6.563669 6.822164 6.313206 7.047743 38 H 10.093566 8.353488 8.559688 8.276411 8.864261 39 H 8.628636 7.298778 6.943575 7.075684 7.214184 40 H 6.852777 5.155098 4.629920 4.613451 4.790160 41 H 4.023694 3.825699 2.725091 3.862942 3.818324 42 H 5.547751 6.136480 5.437900 6.176761 6.059784 43 H 5.028735 5.080242 4.700942 5.099465 5.349544 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730560 4.176701 46 H 6.078974 4.224998 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229693 1.371860 0.000000 19 C 7.740902 6.611647 5.700101 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801318 24 C 5.544864 4.944254 3.764506 2.453008 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248259 5.758514 10.297911 6.766870 27 C 4.873189 7.238630 6.555015 10.530683 7.372201 28 C 6.128028 8.531623 7.907973 11.865735 8.752136 29 C 6.579246 8.992235 8.555867 12.916997 9.551129 30 C 5.874659 8.222256 7.968544 12.737735 9.099771 31 C 4.533179 6.860413 6.616169 11.497041 7.771500 32 H 6.762825 7.931679 7.047685 8.894229 7.142140 33 H 5.733412 7.629113 7.224374 11.296837 8.087422 34 H 2.433859 4.184540 3.169450 7.105945 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492250 1.080547 2.215559 6.607474 2.940253 37 H 4.829292 2.742228 2.729808 4.583454 2.163039 38 H 6.867092 5.070340 4.648683 2.674500 3.408210 39 H 6.186891 5.883304 4.634008 2.675855 3.408422 40 H 3.782715 4.034319 2.687011 4.593496 2.152080 41 H 4.889794 7.134983 6.275429 9.765556 6.905900 42 H 7.643512 10.058956 9.632283 13.934535 10.621397 43 H 6.520284 8.783568 8.671076 13.632536 9.877078 44 H 3.385061 5.144566 5.013265 9.890822 6.134794 45 H 2.553286 3.924052 3.538627 8.137526 4.485983 46 H 2.767200 4.798651 4.189576 8.574615 5.085547 47 H 2.690894 4.482726 4.394988 9.433036 5.580781 48 H 3.436289 5.707282 5.403943 10.242500 6.526977 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039565 9.081600 9.037358 7.929029 6.717914 27 C 8.704117 9.612668 9.368721 8.147015 7.061715 28 C 10.087426 10.996188 10.727831 9.484145 8.423173 29 C 10.850232 11.858675 11.716586 10.527363 9.385008 30 C 10.333487 11.441873 11.462630 10.367927 9.136644 31 C 8.979494 10.111667 10.193810 9.151506 7.888622 32 H 7.913729 8.364067 8.098999 7.338852 6.830107 33 H 9.102873 10.067576 10.128225 9.226182 8.169180 34 H 5.111072 6.005547 5.852682 4.735861 3.543497 35 H 6.804322 8.074474 8.403943 7.546632 6.171401 36 H 2.932411 4.252805 5.275472 5.287848 4.290948 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255296 9.049232 8.674140 7.400707 6.416701 42 H 11.927483 12.924908 12.753907 11.544061 10.423574 43 H 11.064546 12.225135 12.328824 11.279840 10.015875 44 H 7.099231 8.258179 8.572046 7.795116 6.558477 45 H 5.426100 6.528199 6.829004 6.110337 4.919262 46 H 6.442527 7.429541 7.308348 6.150666 4.920419 47 H 6.778748 7.934591 8.089228 7.123613 5.811806 48 H 7.832753 8.935567 8.935746 7.822572 6.540422 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641963 5.633943 6.461273 7.226125 7.233141 33 H 3.159580 3.675737 4.089461 4.089973 3.621210 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764714 4.042672 5.000779 5.057818 4.104751 36 H 7.302342 8.314802 9.602634 10.032607 9.217939 37 H 8.342185 9.147974 10.518389 11.167571 10.526389 38 H 10.059774 10.636405 12.022199 12.855333 12.392434 39 H 8.152404 8.185652 9.468485 10.604070 10.586462 40 H 5.899027 6.126367 7.465011 8.475704 8.319276 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740687 3.990158 4.929836 4.987095 4.052833 45 H 3.462661 4.491469 5.717442 6.140856 5.435489 46 H 3.324067 3.654133 4.734216 5.439198 5.222370 47 H 4.008189 4.727352 5.639128 5.959723 5.405590 48 H 2.666691 3.192150 3.927895 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490851 0.000000 33 H 3.119217 4.162229 0.000000 34 H 4.435809 5.012590 4.964664 0.000000 35 H 2.833298 7.123864 4.786840 3.481435 0.000000 36 H 7.858163 8.734156 8.552670 5.226875 5.206687 37 H 9.148981 8.368025 9.279046 5.639159 6.817559 38 H 11.046151 9.117437 10.907636 7.028894 8.943162 39 H 9.447323 7.395227 9.501423 5.023902 8.084837 40 H 7.130735 6.469571 7.582232 2.759437 5.630025 41 H 3.369485 5.291249 4.230554 3.170952 4.522795 42 H 3.390732 8.010115 4.857156 6.933381 6.064863 43 H 2.136296 8.022619 4.128639 6.557717 4.576868 44 H 2.807664 5.154801 2.684978 3.642343 2.563056 45 H 4.106990 4.595870 3.790688 2.555954 3.020460 46 H 4.248092 7.417251 6.255345 2.653779 3.062839 47 H 4.428318 8.595656 6.840215 3.884645 2.513981 48 H 3.064999 7.890088 5.743618 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313136 0.000000 38 H 4.713086 2.457439 0.000000 39 H 6.301829 4.959450 4.305411 0.000000 40 H 4.762712 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809946 10.094671 7.337674 5.436630 42 H 11.095404 12.250700 13.926897 11.579323 9.493992 43 H 9.730048 11.174312 13.144509 11.550550 9.240084 44 H 6.035826 7.110402 9.065759 8.310196 6.115964 45 H 4.829718 5.526734 7.346544 6.682387 4.607596 46 H 5.809675 6.878673 8.454968 6.376985 4.040942 47 H 5.372868 6.965423 8.864080 7.541879 5.154645 48 H 6.703383 8.112802 9.925003 8.087729 5.702615 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475165 5.987252 4.531885 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494973 6.393851 6.057146 4.767436 4.407280 47 H 4.896813 6.873349 5.984933 4.911369 4.822664 48 H 3.556671 5.131636 4.543203 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722161 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499696803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000003 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000222 0.000000104 -0.000000051 2 9 0.000000198 0.000000657 0.000000463 3 9 0.000000081 0.000000822 0.000000166 4 8 0.000000067 0.000000058 -0.000000038 5 7 0.000000315 0.000000015 0.000000470 6 7 0.000000288 -0.000000264 0.000000461 7 7 0.000000320 -0.000000036 0.000000735 8 7 -0.000000026 -0.000000175 0.000000088 9 7 -0.000000429 -0.000001489 -0.000000743 10 6 0.000000224 -0.000000325 0.000000656 11 6 0.000000360 0.000000125 0.000000646 12 6 0.000000170 0.000000019 0.000000371 13 6 0.000000158 0.000000292 0.000000118 14 6 0.000000088 0.000000335 -0.000000177 15 6 -0.000000103 0.000000482 -0.000000309 16 6 0.000000027 0.000000109 -0.000000063 17 6 0.000000020 -0.000000232 -0.000000233 18 6 -0.000000242 -0.000000330 -0.000000362 19 6 -0.000000362 -0.000001257 -0.000000649 20 6 -0.000000233 -0.000000556 -0.000000338 21 6 -0.000000237 -0.000000728 -0.000000509 22 6 -0.000000314 -0.000000985 -0.000000507 23 6 -0.000000326 -0.000001054 -0.000000547 24 6 -0.000000333 -0.000000790 -0.000000629 25 6 -0.000000307 -0.000000562 -0.000000436 26 6 0.000000085 0.000000524 0.000000173 27 6 0.000000145 0.000000567 0.000000073 28 6 0.000000136 0.000000751 0.000000290 29 6 0.000000241 0.000000965 0.000000321 30 6 0.000000269 0.000000942 0.000000335 31 6 0.000000190 0.000000706 0.000000377 32 1 0.000000282 -0.000000421 0.000000625 33 1 0.000000377 0.000000305 0.000000691 34 1 -0.000000167 0.000000015 0.000000004 35 1 -0.000000016 0.000000524 0.000000028 36 1 -0.000000094 -0.000000349 -0.000000360 37 1 -0.000000157 -0.000000769 -0.000000320 38 1 -0.000000282 -0.000001186 -0.000000468 39 1 -0.000000327 -0.000000855 -0.000000622 40 1 -0.000000245 -0.000000430 -0.000000426 41 1 0.000000013 0.000000438 0.000000019 42 1 0.000000243 0.000001134 0.000000416 43 1 0.000000275 0.000001080 0.000000515 44 1 0.000000170 0.000000263 0.000000363 45 1 0.000000101 -0.000000111 0.000000307 46 1 -0.000000159 0.000000405 -0.000000360 47 1 -0.000000190 0.000000562 -0.000000356 48 1 -0.000000072 0.000000703 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001489 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000059 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 5.23D-11 DEPred=-7.30D-12 R=-7.16D+00 Trust test=-7.16D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.02131385D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 -0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26630 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 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3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13946 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 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-0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.418566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964714 7.977474 6.695200 2 9 0 -2.003132 10.812762 2.790480 3 9 0 2.382342 9.359622 -0.049469 4 8 0 1.084529 8.430860 4.470821 5 7 0 1.112608 11.208241 5.094552 6 7 0 2.114113 10.936111 5.958489 7 7 0 2.699029 12.629230 4.575614 8 7 0 -0.487525 7.380561 6.491538 9 7 0 3.764017 4.202879 11.977348 10 6 0 3.038400 11.812943 5.606706 11 6 0 1.479354 12.215169 4.279700 12 6 0 -0.110893 10.438692 5.110343 13 6 0 -0.054231 9.196522 4.177880 14 6 0 -1.351264 8.341294 4.376553 15 6 0 -1.364423 7.115300 3.453925 16 6 0 -1.472840 7.893723 5.807508 17 6 0 -2.182963 7.278235 8.052161 18 6 0 -0.862866 7.032154 7.771473 19 6 0 2.980632 4.685561 11.266064 20 6 0 0.124827 6.437177 8.682567 21 6 0 -0.109505 6.367914 10.064138 22 6 0 0.820641 5.792465 10.914128 23 6 0 2.016762 5.277900 10.392548 24 6 0 2.266449 5.349235 9.015125 25 6 0 1.326676 5.924063 8.173671 26 6 0 0.066394 9.648061 2.726277 27 6 0 1.183174 9.291834 1.968385 28 6 0 1.294980 9.718863 0.653793 29 6 0 0.327565 10.500702 0.041342 30 6 0 -0.791201 10.863452 0.784792 31 6 0 -0.900689 10.436250 2.098345 32 1 0 3.989762 11.868492 6.118732 33 1 0 0.834740 12.611517 3.507620 34 1 0 0.911039 7.992851 5.326943 35 1 0 -2.211544 8.973723 4.140460 36 1 0 -2.733147 7.070310 8.958607 37 1 0 -1.019368 6.782837 10.485363 38 1 0 0.631904 5.746191 11.981249 39 1 0 3.191831 4.951972 8.611893 40 1 0 1.515533 5.972934 7.107174 41 1 0 1.958842 8.682253 2.414589 42 1 0 0.449149 10.815762 -0.988882 43 1 0 -1.580382 11.472998 0.358538 44 1 0 -0.939878 11.090009 4.828546 45 1 0 -0.258191 10.114532 6.141986 46 1 0 -0.481603 6.497545 3.633680 47 1 0 -2.257016 6.511265 3.636150 48 1 0 -1.367276 7.422568 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920401 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642176 4.246252 4.793739 0.000000 5 N 5.442838 3.895252 5.611645 2.846695 0.000000 6 N 5.923746 5.196461 6.217140 3.090224 1.350354 7 N 7.629513 5.347576 5.672919 4.499322 2.192085 8 N 2.556217 5.270190 7.411990 2.767270 4.377571 9 N 9.350106 12.702327 13.158471 9.022385 10.172411 10 C 7.206457 5.860763 6.200122 4.067719 2.082461 11 C 6.598670 4.038840 5.264147 3.809646 1.346250 12 C 4.088235 3.016996 5.831318 2.422687 1.445479 13 C 4.036570 2.887097 4.882004 1.403149 2.499762 14 C 2.848107 3.008108 5.879326 2.439262 3.847801 15 C 3.716199 3.810425 5.599018 2.960091 5.057618 16 C 1.738016 4.231366 7.163482 2.935198 4.263670 17 C 1.715054 6.341175 9.529459 4.983076 5.920573 18 C 2.543572 6.356374 8.781549 4.079587 5.339298 19 C 8.190032 11.585164 12.257491 7.987353 9.171828 20 C 3.983391 7.641377 9.480797 4.757584 6.050836 21 C 4.700281 8.732045 10.837189 6.080022 7.044084 22 C 6.074745 9.958451 11.634603 6.967566 7.955083 23 C 6.765588 10.226715 11.217389 6.773261 8.003450 24 C 6.297202 9.318029 9.912795 5.616409 7.143542 25 C 4.981807 7.997859 8.974270 4.478143 6.119586 26 C 5.266007 2.375623 3.626511 2.358307 3.022821 27 C 6.424585 3.625135 2.348262 2.648243 3.667494 28 C 7.594474 4.079165 1.343870 4.033973 4.687413 29 C 7.840894 3.617635 2.352109 4.947476 5.162541 30 C 6.927190 2.343956 3.609552 4.798195 4.724129 31 C 5.606858 1.355062 4.068234 3.686641 3.691421 32 H 7.989811 6.935892 6.850177 4.793047 3.124562 33 H 6.787554 3.435597 5.061894 4.297447 2.136527 34 H 4.110210 4.783088 5.739216 0.977188 3.230072 35 H 2.843673 2.290840 6.229623 3.356775 4.117444 36 H 2.449404 7.251529 10.609176 6.046981 6.844212 37 H 4.424574 8.741814 11.366359 6.581571 7.293172 38 H 6.771750 10.820527 12.683024 7.988670 8.802935 39 H 7.122529 9.758348 9.752018 5.804469 7.472333 40 H 4.925496 7.378264 7.964832 3.630085 5.623294 41 H 6.562145 4.514155 2.590321 2.248490 3.778746 42 H 8.874427 4.505248 2.596165 5.991645 6.132078 43 H 7.368063 2.555185 4.509546 5.767775 5.454550 44 H 4.155988 2.315403 6.150318 3.361140 2.073026 45 H 3.492611 3.842517 6.773213 2.725884 2.042647 46 H 4.210574 4.652649 5.473505 2.625126 5.183272 47 H 3.465313 4.391183 6.574235 3.943025 5.961785 48 H 4.611170 3.470747 4.882392 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432217 0.000000 9 N 9.180700 11.266022 7.633308 0.000000 10 C 1.321700 1.358179 5.732459 9.951114 0.000000 11 C 2.203915 1.321597 5.668709 11.343291 2.086470 12 C 2.432577 3.602784 3.376643 10.052664 3.471741 13 C 3.301281 4.418383 2.972957 10.017345 4.295529 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940695 3.172760 10.364933 6.788753 16 C 4.705864 6.430170 1.304637 8.894601 5.979289 17 C 6.019001 8.034511 2.306626 7.760895 7.335288 18 C 5.233564 7.363957 1.378586 6.863107 6.539268 19 C 8.245640 10.389576 6.487468 1.163013 9.101167 20 C 5.623012 7.863530 2.462835 5.393642 6.844610 21 C 6.532171 8.787254 3.732536 4.832383 7.708848 22 C 7.258686 9.510334 4.877771 3.510083 8.326664 23 C 7.189277 9.399163 5.090238 2.592328 8.164240 24 C 6.370197 8.537840 4.251959 3.511639 7.347976 25 C 5.536037 7.732311 2.870938 4.834363 6.648174 26 C 4.037254 4.386135 4.430075 11.353622 4.670804 27 C 4.414887 4.498185 5.186821 11.521178 4.799504 28 C 5.503860 5.081561 6.536379 12.835308 5.652967 29 C 6.196287 5.542030 7.211427 13.926235 6.328024 30 C 5.934077 5.447017 6.692510 13.798063 6.230428 31 C 4.923373 4.889170 5.367316 12.578120 5.451633 32 H 2.100731 2.150797 6.350323 9.650698 1.081825 33 H 3.232730 2.148603 6.165635 12.289107 3.146427 34 H 3.241761 5.025675 1.920198 8.168921 4.381442 35 H 5.086011 6.137248 3.322345 10.949206 6.145971 36 H 6.887747 8.923047 3.350449 7.716742 8.187708 37 H 6.896446 9.106696 4.073176 5.635865 8.097452 38 H 8.087388 10.319528 5.836199 3.491699 9.123130 39 H 6.634150 8.687617 4.891995 3.494971 7.491836 40 H 5.129415 7.219122 2.524414 5.648661 6.219022 41 H 4.202762 4.560321 4.929566 10.713067 4.599596 42 H 7.145107 6.270106 8.284603 14.927883 7.155444 43 H 6.730305 6.118330 7.453594 14.711016 6.999427 44 H 3.259957 3.959144 4.090252 10.984742 4.117629 45 H 2.517239 4.185974 2.765751 9.229152 3.746817 46 H 5.642991 6.971458 2.991171 9.638858 6.673584 47 H 6.639223 7.929342 3.469872 10.543106 7.748052 48 H 6.090167 6.953731 4.180070 11.327863 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969480 2.522980 1.504239 2.481340 17 C 7.212304 4.789181 4.818857 3.915598 4.673363 18 C 6.673987 4.387662 4.272270 3.671221 4.347377 19 C 10.380660 8.974906 8.933169 8.921607 9.263511 20 C 7.389531 5.369215 5.285665 4.934194 5.478723 21 C 8.377027 6.411811 6.530859 6.146936 6.769662 22 C 9.257465 7.492603 7.598029 7.345311 7.885368 23 C 9.261825 7.685205 7.633264 7.544547 7.934289 24 C 8.377638 6.841173 6.601978 6.599744 6.872347 25 C 7.400292 5.642026 5.346236 5.237602 5.562109 26 C 3.316568 2.517995 1.524987 2.537873 2.998597 27 C 3.738420 3.586334 2.534190 3.623006 3.665293 28 C 4.405989 4.728157 3.809514 4.770665 4.657435 29 C 4.714838 5.088306 4.354032 5.125969 5.096027 30 C 4.381431 4.399276 3.851600 4.424443 4.636971 31 C 3.686118 3.113826 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221131 6.633466 7.639458 33 H 1.081077 2.860789 3.591895 4.875291 5.920102 34 H 4.387216 2.659586 1.923776 2.478441 3.075064 35 H 4.914172 2.738530 2.169111 1.093521 2.154688 36 H 8.130615 5.747291 5.878157 4.951790 5.672473 37 H 8.617661 6.563645 6.822148 6.313201 7.047745 38 H 10.093547 8.353482 8.559681 8.276408 8.864256 39 H 8.628702 7.298831 6.943601 7.075685 7.214158 40 H 6.852839 5.155152 4.629950 4.613453 4.790133 41 H 4.023685 3.825698 2.725092 3.862946 3.818331 42 H 5.547758 6.136479 5.437900 6.176760 6.059785 43 H 5.028749 5.080240 4.700942 5.099461 5.349541 44 H 2.723950 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730556 4.176698 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207345 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161199 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297919 6.766873 27 C 4.873191 7.238631 6.555017 10.530690 7.372204 28 C 6.128029 8.531623 7.907975 11.865742 8.752139 29 C 6.579245 8.992233 8.555867 12.917005 9.551131 30 C 5.874657 8.222252 7.968543 12.737744 9.099773 31 C 4.533177 6.860408 6.616168 11.497049 7.771502 32 H 6.762815 7.931654 7.047674 8.894260 7.142139 33 H 5.733411 7.629108 7.224375 11.296862 8.087431 34 H 2.433855 4.184535 3.169448 7.105951 3.781331 35 H 2.119230 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215558 6.607470 2.940251 37 H 4.829288 2.742234 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883299 4.634008 2.675855 3.408422 40 H 3.782715 4.034313 2.687009 4.593497 2.152080 41 H 4.889798 7.134986 6.275433 9.765563 6.905905 42 H 7.643511 10.058954 9.632283 13.934542 10.621399 43 H 6.520280 8.783562 8.671074 13.632545 9.877079 44 H 3.385064 5.144567 5.013275 9.890853 6.134812 45 H 2.553280 3.924041 3.538631 8.137560 4.486000 46 H 2.767199 4.798653 4.189570 8.574593 5.085534 47 H 2.690895 4.482731 4.394983 9.433013 5.580769 48 H 3.436289 5.707285 5.403939 10.242484 6.526969 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039559 9.081597 9.037364 7.929045 6.717929 27 C 8.704111 9.612665 9.368727 8.147031 7.061731 28 C 10.087420 10.996185 10.727836 9.484159 8.423187 29 C 10.850226 11.858672 11.716591 10.527377 9.385021 30 C 10.333481 11.441870 11.462636 10.367940 9.136657 31 C 8.979487 10.111664 10.193817 9.151521 7.888636 32 H 7.913695 8.364046 8.099021 7.338911 6.830157 33 H 9.102863 10.067574 10.128245 9.226221 8.169215 34 H 5.111062 6.005540 5.852686 4.735877 3.543515 35 H 6.804321 8.074474 8.403945 7.546635 6.171404 36 H 2.932416 4.252806 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255291 9.049229 8.674146 7.400724 6.416718 42 H 11.927477 12.924905 12.753912 11.544074 10.423586 43 H 11.064540 12.225132 12.328830 11.279853 10.015886 44 H 7.099234 8.258190 8.572074 7.795156 6.558515 45 H 5.426098 6.528207 6.829034 6.110384 4.919307 46 H 6.442519 7.429529 7.308328 6.150638 4.920393 47 H 6.778745 7.934583 8.089208 7.123582 5.811777 48 H 7.832748 8.935559 8.935731 7.822552 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641975 5.633958 6.461293 7.226148 7.233161 33 H 3.159577 3.675724 4.089450 4.089970 3.621216 34 H 3.196343 3.611277 4.996485 5.879399 5.636409 35 H 2.764714 4.042673 5.000779 5.057816 4.104748 36 H 7.302340 8.314803 9.602634 10.032605 9.217936 37 H 8.342169 9.147959 10.518375 11.167556 10.526374 38 H 10.059766 10.636396 12.022190 12.855325 12.392427 39 H 8.152428 8.185677 9.468508 10.604092 10.586484 40 H 5.899052 6.126394 7.465035 8.475726 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740680 3.990151 4.929827 4.987085 4.052824 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654140 4.734223 5.439202 5.222371 47 H 4.008190 4.727357 5.639132 5.959723 5.405588 48 H 2.666692 3.192154 3.927898 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490865 0.000000 33 H 3.119224 4.162229 0.000000 34 H 4.435809 5.012590 4.964658 0.000000 35 H 2.833295 7.123864 4.786845 3.481433 0.000000 36 H 7.858158 8.734126 8.552664 5.226869 5.206688 37 H 9.148966 8.367958 9.279015 5.639140 6.817555 38 H 11.046144 9.117395 10.907623 7.028883 8.943162 39 H 9.447345 7.395323 9.501480 5.023928 8.084841 40 H 7.130756 6.469654 7.582285 2.759474 5.630029 41 H 3.369485 5.291260 4.230536 3.170958 4.522798 42 H 3.390732 8.010140 4.857154 6.933384 6.064861 43 H 2.136295 8.022640 4.128651 6.557717 4.576863 44 H 2.807656 5.154800 2.684978 3.642345 2.563057 45 H 4.106986 4.595870 3.790688 2.555958 3.020453 46 H 4.248093 7.417255 6.255343 2.653777 3.062839 47 H 4.428315 8.595657 6.840216 3.884643 2.513980 48 H 3.064998 7.890095 5.743619 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809932 10.094663 7.337700 5.436661 42 H 11.095402 12.250686 13.926889 11.579344 9.494012 43 H 9.730042 11.174297 13.144503 11.550570 9.240102 44 H 6.035826 7.110388 9.065762 8.310248 6.116015 45 H 4.829705 5.526708 7.346541 6.682449 4.607659 46 H 5.809678 6.878672 8.454959 6.376952 4.040907 47 H 5.372875 6.965432 8.864078 7.541840 5.154603 48 H 6.703387 8.112801 9.924998 8.087705 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475159 5.987243 4.531876 0.000000 45 H 4.567291 7.200092 6.086205 1.772392 0.000000 46 H 3.494983 6.393855 6.057146 4.767436 4.407279 47 H 4.896821 6.873350 5.984928 4.911369 4.822659 48 H 3.556677 5.131637 4.543201 4.416431 4.737033 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2494859173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000001 0.000011 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2458 1407. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000163 0.000000033 -0.000000186 2 9 0.000000244 0.000000716 0.000000318 3 9 0.000000146 0.000000776 0.000000168 4 8 -0.000000099 0.000000193 0.000000046 5 7 0.000000193 -0.000000048 0.000000535 6 7 0.000000091 -0.000000209 0.000000416 7 7 0.000000458 -0.000000056 0.000000754 8 7 -0.000000154 -0.000000053 -0.000000529 9 7 -0.000000412 -0.000001455 -0.000000733 10 6 0.000000358 -0.000000226 0.000000563 11 6 0.000000259 0.000000091 0.000000667 12 6 0.000000201 0.000000232 0.000000282 13 6 -0.000000025 0.000000169 0.000000117 14 6 -0.000000113 0.000000350 0.000000106 15 6 -0.000000130 0.000000554 -0.000000218 16 6 -0.000000237 0.000000124 -0.000000228 17 6 -0.000000285 -0.000000246 -0.000000284 18 6 -0.000000054 -0.000000300 -0.000000108 19 6 -0.000000373 -0.000001309 -0.000000658 20 6 -0.000000177 -0.000000553 -0.000000440 21 6 -0.000000207 -0.000000844 -0.000000272 22 6 -0.000000305 -0.000001025 -0.000000426 23 6 -0.000000328 -0.000000996 -0.000000607 24 6 -0.000000262 -0.000000824 -0.000000522 25 6 -0.000000219 -0.000000567 -0.000000473 26 6 0.000000183 0.000000486 0.000000222 27 6 0.000000036 0.000000531 0.000000215 28 6 0.000000140 0.000000804 0.000000143 29 6 0.000000213 0.000000953 0.000000383 30 6 0.000000199 0.000000941 0.000000482 31 6 0.000000189 0.000000711 0.000000303 32 1 0.000000309 -0.000000470 0.000000621 33 1 0.000000379 0.000000306 0.000000789 34 1 0.000000092 -0.000000072 -0.000000225 35 1 0.000000134 0.000000390 0.000000107 36 1 -0.000000226 -0.000000347 -0.000000200 37 1 -0.000000224 -0.000000790 -0.000000318 38 1 -0.000000302 -0.000001196 -0.000000520 39 1 -0.000000351 -0.000000777 -0.000000609 40 1 -0.000000224 -0.000000368 -0.000000464 41 1 0.000000050 0.000000357 0.000000061 42 1 0.000000254 0.000001151 0.000000401 43 1 0.000000321 0.000001085 0.000000505 44 1 0.000000298 0.000000178 0.000000564 45 1 0.000000180 -0.000000018 0.000000242 46 1 -0.000000169 0.000000386 -0.000000374 47 1 -0.000000135 0.000000545 -0.000000405 48 1 -0.000000081 0.000000687 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001455 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000067 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -2.82D-11 DEPred=-1.42D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-8.06614150D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.918358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964726 7.977452 6.695193 2 9 0 -2.003122 10.812784 2.790492 3 9 0 2.382330 9.359607 -0.049473 4 8 0 1.084523 8.430845 4.470813 5 7 0 1.112621 11.208227 5.094552 6 7 0 2.114136 10.936085 5.958474 7 7 0 2.699044 12.629209 4.575602 8 7 0 -0.487532 7.380560 6.491536 9 7 0 3.764033 4.202930 11.977361 10 6 0 3.038424 11.812914 5.606685 11 6 0 1.479363 12.215158 4.279703 12 6 0 -0.110882 10.438683 5.110351 13 6 0 -0.054233 9.196516 4.177881 14 6 0 -1.351272 8.341297 4.376553 15 6 0 -1.364442 7.115308 3.453919 16 6 0 -1.472849 7.893718 5.807506 17 6 0 -2.182975 7.278213 8.052153 18 6 0 -0.862874 7.032145 7.771469 19 6 0 2.980642 4.685600 11.266074 20 6 0 0.124822 6.437176 8.682566 21 6 0 -0.109529 6.367878 10.064133 22 6 0 0.820621 5.792441 10.914126 23 6 0 2.016767 5.277924 10.392554 24 6 0 2.266473 5.349294 9.015136 25 6 0 1.326695 5.924109 8.173679 26 6 0 0.066391 9.648061 2.726280 27 6 0 1.183165 9.291824 1.968384 28 6 0 1.294973 9.718857 0.653793 29 6 0 0.327565 10.500710 0.041348 30 6 0 -0.791194 10.863469 0.784802 31 6 0 -0.900685 10.436263 2.098353 32 1 0 3.989793 11.868453 6.118699 33 1 0 0.834741 12.611517 3.507634 34 1 0 0.911034 7.992835 5.326935 35 1 0 -2.211548 8.973733 4.140466 36 1 0 -2.733162 7.070284 8.958597 37 1 0 -1.019412 6.782762 10.485352 38 1 0 0.631869 5.746140 11.981243 39 1 0 3.191873 4.952069 8.611911 40 1 0 1.515568 5.973007 7.107186 41 1 0 1.958827 8.682232 2.414583 42 1 0 0.449151 10.815774 -0.988875 43 1 0 -1.580370 11.473026 0.358552 44 1 0 -0.939868 11.090003 4.828568 45 1 0 -0.258170 10.114517 6.141993 46 1 0 -0.481625 6.497546 3.633667 47 1 0 -2.257037 6.511277 3.636142 48 1 0 -1.367296 7.422582 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920415 0.000000 3 F 8.717331 5.423035 0.000000 4 O 4.642181 4.246253 4.793734 0.000000 5 N 5.442859 3.895244 5.611643 2.846698 0.000000 6 N 5.923774 5.196454 6.217125 3.090221 1.350354 7 N 7.629535 5.347559 5.672912 4.499325 2.192085 8 N 2.556217 5.270190 7.411986 2.767269 4.377567 9 N 9.350107 12.702315 13.158463 9.022378 10.172376 10 C 7.206485 5.860750 6.200105 4.067717 2.082461 11 C 6.598687 4.038824 5.264151 3.809652 1.346250 12 C 4.088252 3.016997 5.831320 2.422687 1.445478 13 C 4.036576 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008114 5.879323 2.439262 3.847802 15 C 3.716189 3.810430 5.599011 2.960091 5.057618 16 C 1.738015 4.231372 7.163479 2.935200 4.263676 17 C 1.715054 6.341184 9.529456 4.983080 5.920588 18 C 2.543572 6.356377 8.781546 4.079588 5.339300 19 C 8.190033 11.585154 12.257484 7.987346 9.171797 20 C 3.983391 7.641376 9.480793 4.757583 6.050828 21 C 4.700280 8.732053 10.837196 6.080034 7.044101 22 C 6.074744 9.958454 11.634608 6.967574 7.955089 23 C 6.765590 10.226707 11.217384 6.773257 8.003424 24 C 6.297205 9.318013 9.912778 5.616390 7.143490 25 C 4.981810 7.997845 8.974254 4.478123 6.119539 26 C 5.266011 2.375624 3.626511 2.358305 3.022817 27 C 6.424585 3.625135 2.348262 2.648239 3.667493 28 C 7.594474 4.079165 1.343870 4.033969 4.687410 29 C 7.840897 3.617635 2.352110 4.947473 5.162534 30 C 6.927197 2.343956 3.609553 4.798193 4.724120 31 C 5.606866 1.355061 4.068234 3.686640 3.691413 32 H 7.989841 6.935880 6.850152 4.793044 3.124563 33 H 6.787565 3.435579 5.061913 4.297455 2.136527 34 H 4.110217 4.783092 5.739210 0.977187 3.230075 35 H 2.843674 2.290847 6.229622 3.356775 4.117444 36 H 2.449403 7.251537 10.609174 6.046986 6.844228 37 H 4.424571 8.741832 11.366376 6.581594 7.293218 38 H 6.771748 10.820534 12.683035 7.988685 8.802956 39 H 7.122532 9.758324 9.751991 5.804438 7.472257 40 H 4.925502 7.378243 7.964804 3.630045 5.623219 41 H 6.562142 4.514155 2.590321 2.248485 3.778749 42 H 8.874431 4.505248 2.596166 5.991642 6.132070 43 H 7.368073 2.555185 4.509547 5.767773 5.454540 44 H 4.155997 2.315408 6.150329 3.361141 2.073026 45 H 3.492638 3.842525 6.773211 2.725879 2.042647 46 H 4.210564 4.652653 5.473495 2.625124 5.183273 47 H 3.465297 4.391191 6.574228 3.943024 5.961786 48 H 4.611161 3.470751 4.882386 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432215 0.000000 9 N 9.180661 11.265985 7.633309 0.000000 10 C 1.321701 1.358178 5.732459 9.951074 0.000000 11 C 2.203915 1.321597 5.668706 11.343256 2.086470 12 C 2.432576 3.602784 3.376633 10.052631 3.471741 13 C 3.301278 4.418382 2.972953 10.017333 4.295527 14 C 4.609171 5.901769 2.478350 10.053094 5.730164 15 C 5.742094 6.940692 3.172767 10.364954 6.788751 16 C 4.705874 6.430176 1.304637 8.894603 5.979298 17 C 6.019026 8.034530 2.306626 7.760897 7.335313 18 C 5.233573 7.363963 1.378587 6.863108 6.539278 19 C 8.245606 10.389545 6.487469 1.163013 9.101133 20 C 5.623008 7.863526 2.462836 5.393643 6.844609 21 C 6.532200 8.787282 3.732540 4.832382 7.708882 22 C 7.258700 9.510350 4.877774 3.510083 8.326684 23 C 7.189251 9.399140 5.090239 2.592327 8.164216 24 C 6.370136 8.537784 4.251957 3.511639 7.347914 25 C 5.535982 7.732262 2.870936 4.834363 6.648120 26 C 4.037245 4.386126 4.430073 11.353612 4.670793 27 C 4.414876 4.498180 5.186817 11.521169 4.799492 28 C 5.503846 5.081551 6.536376 12.835299 5.652949 29 C 6.196271 5.542011 7.211425 13.926225 6.328003 30 C 5.934063 5.446997 6.692510 13.798052 6.230408 31 C 4.923363 4.889154 5.367315 12.578109 5.451618 32 H 2.100731 2.150797 6.350325 9.650655 1.081825 33 H 3.232730 2.148603 6.165630 12.289075 3.146427 34 H 3.241762 5.025679 1.920199 8.168913 4.381444 35 H 5.086013 6.137245 3.322343 10.949203 6.145971 36 H 6.887775 8.923069 3.350449 7.716747 8.187738 37 H 6.896508 9.106755 4.073183 5.635864 8.097521 38 H 8.087421 10.319562 5.836203 3.491699 9.123170 39 H 6.634056 8.687529 4.891992 3.494972 7.491737 40 H 5.129324 7.219042 2.524409 5.648661 6.218931 41 H 4.202754 4.560324 4.929561 10.713059 4.599589 42 H 7.145090 6.270086 8.284601 14.927874 7.155420 43 H 6.730290 6.118305 7.453595 14.711005 6.999406 44 H 3.259957 3.959145 4.090237 10.984703 4.117630 45 H 2.517239 4.185974 2.765738 9.229111 3.746817 46 H 5.642990 6.971456 2.991181 9.638885 6.673581 47 H 6.639225 7.929340 3.469881 10.543134 7.748052 48 H 6.090163 6.953725 4.180077 11.327884 6.995300 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798820 2.544810 1.566263 0.000000 15 C 5.897255 3.919184 2.563629 1.534430 0.000000 16 C 5.452025 2.969482 2.522981 1.504239 2.481340 17 C 7.212317 4.789189 4.818860 3.915598 4.673360 18 C 6.673989 4.387658 4.272269 3.671221 4.347382 19 C 10.380630 8.974877 8.933158 8.921609 9.263531 20 C 7.389524 5.369202 5.285660 4.934195 5.478734 21 C 8.377046 6.411818 6.530866 6.146940 6.769667 22 C 9.257473 7.492600 7.598032 7.345314 7.885377 23 C 9.261802 7.685180 7.633254 7.544548 7.934306 24 C 8.377587 6.841129 6.601957 6.599744 6.872372 25 C 7.400247 5.641984 5.346215 5.237602 5.562132 26 C 3.316564 2.517996 1.524988 2.537873 2.998596 27 C 3.738424 3.586335 2.534189 3.623003 3.665288 28 C 4.405989 4.728159 3.809513 4.770663 4.657431 29 C 4.714830 5.088308 4.354032 5.125970 5.096025 30 C 4.381418 4.399277 3.851600 4.424445 4.636972 31 C 3.686106 3.113828 2.564739 3.127636 3.616818 32 H 3.131193 4.458311 5.221127 6.633466 7.639455 33 H 1.081077 2.860789 3.591898 4.875290 5.920102 34 H 4.387221 2.659585 1.923777 2.478443 3.075067 35 H 4.914168 2.738531 2.169110 1.093521 2.154688 36 H 8.130630 5.747300 5.878160 4.951789 5.672469 37 H 8.617707 6.563673 6.822167 6.313207 7.047743 38 H 10.093570 8.353490 8.559690 8.276412 8.864262 39 H 8.628626 7.298770 6.943570 7.075683 7.214187 40 H 6.852767 5.155089 4.629915 4.613450 4.790164 41 H 4.023695 3.825699 2.725090 3.862941 3.818322 42 H 5.547749 6.136480 5.437900 6.176761 6.059784 43 H 5.028732 5.080242 4.700943 5.099465 5.349545 44 H 2.723950 1.091255 2.189300 2.815841 4.227071 45 H 3.301491 1.091358 2.177626 2.730561 4.176702 46 H 6.078974 4.224998 2.786265 2.169696 1.092385 47 H 6.849023 4.712090 3.515158 2.172001 1.093063 48 H 5.880954 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229693 1.371860 0.000000 19 C 7.740902 6.611647 5.700101 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029184 2.503015 3.718048 1.403015 22 C 5.979376 4.406813 3.774561 2.452480 2.424805 23 C 6.327912 5.207348 4.270797 1.429315 2.801318 24 C 5.544864 4.944254 3.764506 2.453008 2.425027 25 C 4.161199 3.763794 2.486710 3.719187 1.402391 26 C 3.865350 6.248259 5.758514 10.297910 6.766870 27 C 4.873188 7.238630 6.555015 10.530682 7.372201 28 C 6.128028 8.531623 7.907973 11.865735 8.752135 29 C 6.579246 8.992235 8.555867 12.916996 9.551129 30 C 5.874660 8.222256 7.968544 12.737734 9.099771 31 C 4.533180 6.860413 6.616169 11.497040 7.771500 32 H 6.762826 7.931683 7.047687 8.894225 7.142141 33 H 5.733411 7.629114 7.224374 11.296833 8.087421 34 H 2.433859 4.184541 3.169451 7.105945 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492250 1.080547 2.215560 6.607475 2.940253 37 H 4.829293 2.742227 2.729808 4.583454 2.163039 38 H 6.867092 5.070339 4.648683 2.674500 3.408210 39 H 6.186891 5.883304 4.634008 2.675856 3.408422 40 H 3.782715 4.034321 2.687011 4.593496 2.152080 41 H 4.889793 7.134983 6.275429 9.765555 6.905900 42 H 7.643512 10.058956 9.632283 13.934534 10.621397 43 H 6.520284 8.783569 8.671076 13.632535 9.877078 44 H 3.385060 5.144566 5.013263 9.890817 6.134791 45 H 2.553287 3.924054 3.538626 8.137521 4.485981 46 H 2.767200 4.798650 4.189577 8.574618 5.085548 47 H 2.690894 4.482725 4.394988 9.433040 5.580783 48 H 3.436289 5.707282 5.403943 10.242503 6.526979 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039566 9.081601 9.037357 7.929027 6.717912 27 C 8.704118 9.612670 9.368721 8.147013 7.061713 28 C 10.087427 10.996189 10.727830 9.484143 8.423171 29 C 10.850234 11.858676 11.716585 10.527361 9.385006 30 C 10.333489 11.441874 11.462629 10.367925 9.136642 31 C 8.979495 10.111667 10.193809 9.151504 7.888620 32 H 7.913736 8.364071 8.098996 7.338843 6.830099 33 H 9.102876 10.067577 10.128223 9.226176 8.169175 34 H 5.111074 6.005548 5.852682 4.735858 3.543494 35 H 6.804322 8.074474 8.403943 7.546631 6.171400 36 H 2.932411 4.252805 5.275472 5.287849 4.290950 37 H 1.085100 2.133144 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255298 9.049234 8.674139 7.400705 6.416698 42 H 11.927484 12.924909 12.753906 11.544059 10.423572 43 H 11.064547 12.225136 12.328823 11.279838 10.015873 44 H 7.099230 8.258178 8.572042 7.795109 6.558471 45 H 5.426101 6.528198 6.829000 6.110329 4.919254 46 H 6.442528 7.429542 7.308351 6.150670 4.920423 47 H 6.778747 7.934592 8.089231 7.123617 5.811810 48 H 7.832754 8.935568 8.935748 7.822575 6.540424 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641961 5.633941 6.461270 7.226121 7.233138 33 H 3.159580 3.675739 4.089463 4.089973 3.621208 34 H 3.196342 3.611273 4.996481 5.879397 5.636408 35 H 2.764714 4.042672 5.000779 5.057818 4.104752 36 H 7.302342 8.314802 9.602634 10.032607 9.217940 37 H 8.342187 9.147976 10.518392 11.167573 10.526391 38 H 10.059775 10.636407 12.022201 12.855335 12.392435 39 H 8.152400 8.185648 9.468482 10.604067 10.586459 40 H 5.899023 6.126363 7.465007 8.475701 8.319273 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740688 3.990159 4.929838 4.987096 4.052834 45 H 3.462661 4.491468 5.717442 6.140856 5.435489 46 H 3.324066 3.654132 4.734216 5.439197 5.222370 47 H 4.008189 4.727351 5.639127 5.959723 5.405591 48 H 2.666691 3.192149 3.927894 4.235058 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490848 0.000000 33 H 3.119215 4.162229 0.000000 34 H 4.435809 5.012590 4.964665 0.000000 35 H 2.833298 7.123864 4.786839 3.481435 0.000000 36 H 7.858163 8.734161 8.552671 5.226876 5.206687 37 H 9.148984 8.368037 9.279052 5.639163 6.817559 38 H 11.046152 9.117445 10.907639 7.028896 8.943163 39 H 9.447320 7.395212 9.501414 5.023898 8.084836 40 H 7.130731 6.469558 7.582223 2.759431 5.630025 41 H 3.369485 5.291247 4.230556 3.170951 4.522794 42 H 3.390732 8.010111 4.857156 6.933381 6.064863 43 H 2.136296 8.022615 4.128636 6.557717 4.576869 44 H 2.807665 5.154801 2.684978 3.642343 2.563056 45 H 4.106990 4.595870 3.790688 2.555953 3.020461 46 H 4.248093 7.417250 6.255345 2.653779 3.062839 47 H 4.428318 8.595656 6.840214 3.884645 2.513981 48 H 3.064999 7.890086 5.743618 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313134 0.000000 38 H 4.713085 2.457439 0.000000 39 H 6.301830 4.959450 4.305411 0.000000 40 H 4.762714 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809949 10.094673 7.337670 5.436626 42 H 11.095404 12.250703 13.926899 11.579320 9.493989 43 H 9.730048 11.174315 13.144511 11.550547 9.240081 44 H 6.035825 7.110405 9.065759 8.310187 6.115956 45 H 4.829720 5.526738 7.346545 6.682377 4.607586 46 H 5.809675 6.878673 8.454969 6.376990 4.040947 47 H 5.372867 6.965421 8.864080 7.541885 5.154651 48 H 6.703383 8.112802 9.925004 8.087733 5.702619 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475167 5.987254 4.531886 0.000000 45 H 4.567286 7.200093 6.086210 1.772392 0.000000 46 H 3.494971 6.393851 6.057146 4.767435 4.407280 47 H 4.896812 6.873349 5.984934 4.911369 4.822665 48 H 3.556670 5.131636 4.543203 4.416433 4.737037 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722161 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2500479933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000000 -0.000013 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3108 757. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000288 0.000000115 -0.000000068 2 9 0.000000233 0.000000641 0.000000458 3 9 0.000000093 0.000000823 0.000000143 4 8 0.000000087 0.000000014 -0.000000082 5 7 0.000000264 0.000000062 0.000000424 6 7 0.000000367 -0.000000292 0.000000481 7 7 0.000000282 -0.000000040 0.000000744 8 7 -0.000000060 -0.000000172 0.000000145 9 7 -0.000000480 -0.000001470 -0.000000787 10 6 0.000000225 -0.000000319 0.000000652 11 6 0.000000419 0.000000129 0.000000659 12 6 0.000000100 -0.000000058 0.000000372 13 6 0.000000203 0.000000414 0.000000116 14 6 0.000000117 0.000000312 -0.000000201 15 6 -0.000000080 0.000000446 -0.000000309 16 6 0.000000097 0.000000090 -0.000000022 17 6 0.000000067 -0.000000229 -0.000000210 18 6 -0.000000247 -0.000000338 -0.000000406 19 6 -0.000000248 -0.000001316 -0.000000546 20 6 -0.000000241 -0.000000555 -0.000000325 21 6 -0.000000232 -0.000000719 -0.000000541 22 6 -0.000000337 -0.000000971 -0.000000520 23 6 -0.000000389 -0.000001020 -0.000000578 24 6 -0.000000356 -0.000000770 -0.000000691 25 6 -0.000000305 -0.000000571 -0.000000418 26 6 0.000000078 0.000000526 0.000000154 27 6 0.000000133 0.000000573 0.000000082 28 6 0.000000130 0.000000727 0.000000336 29 6 0.000000224 0.000000984 0.000000301 30 6 0.000000277 0.000000935 0.000000335 31 6 0.000000168 0.000000705 0.000000415 32 1 0.000000273 -0.000000413 0.000000621 33 1 0.000000382 0.000000301 0.000000685 34 1 -0.000000196 0.000000026 0.000000061 35 1 -0.000000045 0.000000546 0.000000011 36 1 -0.000000083 -0.000000362 -0.000000362 37 1 -0.000000160 -0.000000773 -0.000000319 38 1 -0.000000276 -0.000001200 -0.000000455 39 1 -0.000000307 -0.000000858 -0.000000614 40 1 -0.000000246 -0.000000429 -0.000000423 41 1 0.000000012 0.000000448 0.000000008 42 1 0.000000245 0.000001134 0.000000414 43 1 0.000000272 0.000001083 0.000000519 44 1 0.000000185 0.000000268 0.000000332 45 1 0.000000089 -0.000000126 0.000000329 46 1 -0.000000176 0.000000420 -0.000000363 47 1 -0.000000202 0.000000567 -0.000000348 48 1 -0.000000071 0.000000709 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001470 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000070 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -4.55D-13 DEPred=-1.92D-11 R= 2.37D-02 Trust test= 2.37D-02 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-7.29728599D-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= 2.25815733D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85814 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 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0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 0.00000 0.00000 -0.00000 -0.00000 0.91814 D31 3.03379 0.00000 0.00000 -0.00001 -0.00001 3.03379 D32 -1.13545 -0.00000 0.00000 -0.00001 -0.00001 -1.13545 D33 3.04831 0.00000 0.00000 -0.00001 -0.00001 3.04830 D34 -1.11923 0.00000 0.00000 -0.00001 -0.00001 -1.11923 D35 0.99472 -0.00000 0.00000 -0.00001 -0.00001 0.99471 D36 -1.14766 0.00000 0.00000 -0.00001 -0.00001 -1.14767 D37 0.96799 -0.00000 0.00000 -0.00001 -0.00001 0.96798 D38 3.08193 -0.00000 0.00000 -0.00001 -0.00001 3.08192 D39 -1.05376 -0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 0.00000 0.00000 0.00000 0.00000 1.01135 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11129 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 -0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36134 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80827 -0.00000 0.00000 -0.00001 -0.00001 -0.80829 D65 -1.77115 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 D66 1.34242 -0.00000 0.00000 -0.00001 -0.00001 1.34241 D67 0.30104 -0.00000 0.00000 -0.00001 -0.00001 0.30103 D68 -2.86857 -0.00000 0.00000 -0.00001 -0.00001 -2.86858 D69 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D70 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02292 0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86905 -0.00000 0.00000 -0.00002 -0.00002 2.86903 D74 -0.27413 -0.00000 0.00000 -0.00002 -0.00002 -0.27415 D75 -0.28885 -0.00000 0.00000 -0.00002 -0.00002 -0.28888 D76 2.85115 -0.00000 0.00000 -0.00003 -0.00003 2.85112 D77 3.12941 -0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11182 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11635 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13946 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.399455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964715 7.977470 6.695199 2 9 0 -2.003130 10.812766 2.790483 3 9 0 2.382337 9.359619 -0.049472 4 8 0 1.084529 8.430858 4.470819 5 7 0 1.112611 11.208239 5.094551 6 7 0 2.114119 10.936107 5.958485 7 7 0 2.699032 12.629227 4.575611 8 7 0 -0.487525 7.380562 6.491538 9 7 0 3.764018 4.202885 11.977352 10 6 0 3.038405 11.812939 5.606702 11 6 0 1.479356 12.215168 4.279700 12 6 0 -0.110890 10.438691 5.110344 13 6 0 -0.054230 9.196521 4.177880 14 6 0 -1.351264 8.341295 4.376553 15 6 0 -1.364425 7.115301 3.453925 16 6 0 -1.472841 7.893723 5.807508 17 6 0 -2.182965 7.278232 8.052159 18 6 0 -0.862866 7.032153 7.771472 19 6 0 2.980632 4.685566 11.266067 20 6 0 0.124826 6.437177 8.682567 21 6 0 -0.109510 6.367906 10.064138 22 6 0 0.820636 5.792459 10.914128 23 6 0 2.016762 5.277903 10.392550 24 6 0 2.266453 5.349246 9.015128 25 6 0 1.326680 5.924072 8.173673 26 6 0 0.066394 9.648061 2.726277 27 6 0 1.183172 9.291832 1.968384 28 6 0 1.294977 9.718862 0.653791 29 6 0 0.327562 10.500703 0.041342 30 6 0 -0.791201 10.863455 0.784794 31 6 0 -0.900688 10.436253 2.098347 32 1 0 3.989768 11.868487 6.118725 33 1 0 0.834740 12.611518 3.507622 34 1 0 0.911039 7.992850 5.326942 35 1 0 -2.211543 8.973725 4.140460 36 1 0 -2.733150 7.070305 8.958605 37 1 0 -1.019377 6.782822 10.485360 38 1 0 0.631895 5.746179 11.981248 39 1 0 3.191839 4.951990 8.611898 40 1 0 1.515541 5.972949 7.107177 41 1 0 1.958839 8.682250 2.414586 42 1 0 0.449146 10.815764 -0.988881 43 1 0 -1.580382 11.473003 0.358541 44 1 0 -0.939875 11.090008 4.828549 45 1 0 -0.258187 10.114530 6.141987 46 1 0 -0.481606 6.497545 3.633679 47 1 0 -2.257018 6.511267 3.636150 48 1 0 -1.367278 7.422570 2.405309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920401 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642177 4.246252 4.793740 0.000000 5 N 5.442842 3.895249 5.611646 2.846696 0.000000 6 N 5.923751 5.196459 6.217139 3.090223 1.350354 7 N 7.629517 5.347573 5.672921 4.499323 2.192085 8 N 2.556217 5.270189 7.411991 2.767270 4.377570 9 N 9.350106 12.702325 13.158475 9.022386 10.172408 10 C 7.206463 5.860760 6.200121 4.067718 2.082461 11 C 6.598673 4.038837 5.264149 3.809648 1.346250 12 C 4.088238 3.016995 5.831319 2.422687 1.445479 13 C 4.036571 2.887096 4.882004 1.403149 2.499762 14 C 2.848107 3.008108 5.879325 2.439262 3.847801 15 C 3.716197 3.810426 5.599016 2.960091 5.057618 16 C 1.738016 4.231366 7.163482 2.935199 4.263670 17 C 1.715054 6.341175 9.529459 4.983077 5.920576 18 C 2.543572 6.356374 8.781550 4.079588 5.339299 19 C 8.190032 11.585162 12.257494 7.987353 9.171825 20 C 3.983391 7.641376 9.480799 4.757585 6.050836 21 C 4.700281 8.732045 10.837193 6.080025 7.044089 22 C 6.074745 9.958451 11.634607 6.967569 7.955087 23 C 6.765588 10.226713 11.217392 6.773262 8.003447 24 C 6.297203 9.318025 9.912795 5.616406 7.143534 25 C 4.981808 7.997856 8.974270 4.478140 6.119579 26 C 5.266007 2.375623 3.626511 2.358307 3.022821 27 C 6.424585 3.625135 2.348262 2.648243 3.667494 28 C 7.594473 4.079165 1.343870 4.033974 4.687414 29 C 7.840893 3.617635 2.352109 4.947477 5.162541 30 C 6.927189 2.343956 3.609552 4.798195 4.724127 31 C 5.606858 1.355062 4.068234 3.686641 3.691419 32 H 7.989817 6.935889 6.850175 4.793047 3.124562 33 H 6.787555 3.435594 5.061900 4.297449 2.136527 34 H 4.110211 4.783088 5.739217 0.977188 3.230072 35 H 2.843674 2.290840 6.229622 3.356775 4.117444 36 H 2.449404 7.251528 10.609176 6.046983 6.844216 37 H 4.424573 8.741816 11.366365 6.581577 7.293183 38 H 6.771749 10.820528 12.683030 7.988675 8.802942 39 H 7.122529 9.758343 9.752017 5.804464 7.472320 40 H 4.925497 7.378260 7.964829 3.630078 5.623280 41 H 6.562145 4.514155 2.590321 2.248491 3.778748 42 H 8.874427 4.505248 2.596165 5.991646 6.132077 43 H 7.368063 2.555185 4.509546 5.767775 5.454548 44 H 4.155989 2.315402 6.150320 3.361140 2.073026 45 H 3.492616 3.842517 6.773214 2.725883 2.042647 46 H 4.210572 4.652650 5.473504 2.625125 5.183273 47 H 3.465309 4.391185 6.574233 3.943024 5.961785 48 H 4.611168 3.470749 4.882390 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432217 0.000000 9 N 9.180697 11.266020 7.633308 0.000000 10 C 1.321700 1.358179 5.732459 9.951112 0.000000 11 C 2.203915 1.321597 5.668709 11.343289 2.086470 12 C 2.432577 3.602784 3.376641 10.052660 3.471741 13 C 3.301280 4.418383 2.972957 10.017344 4.295529 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940695 3.172761 10.364936 6.788752 16 C 4.705865 6.430171 1.304637 8.894602 5.979291 17 C 6.019007 8.034515 2.306626 7.760895 7.335294 18 C 5.233566 7.363959 1.378586 6.863107 6.539271 19 C 8.245637 10.389575 6.487468 1.163013 9.101165 20 C 5.623013 7.863531 2.462835 5.393642 6.844612 21 C 6.532179 8.787262 3.732537 4.832383 7.708858 22 C 7.258692 9.510341 4.877772 3.510084 8.326672 23 C 7.189275 9.399162 5.090238 2.592328 8.164239 24 C 6.370188 8.537832 4.251958 3.511639 7.347967 25 C 5.536028 7.732303 2.870938 4.834363 6.648165 26 C 4.037253 4.386134 4.430076 11.353622 4.670802 27 C 4.414886 4.498186 5.186821 11.521180 4.799503 28 C 5.503858 5.081561 6.536379 12.835310 5.652966 29 C 6.196285 5.542028 7.211427 13.926237 6.328022 30 C 5.934075 5.447015 6.692510 13.798063 6.230425 31 C 4.923371 4.889168 5.367316 12.578119 5.451630 32 H 2.100731 2.150797 6.350324 9.650696 1.081825 33 H 3.232730 2.148603 6.165634 12.289105 3.146427 34 H 3.241760 5.025675 1.920199 8.168921 4.381442 35 H 5.086011 6.137247 3.322345 10.949206 6.145971 36 H 6.887754 8.923052 3.350449 7.716743 8.187715 37 H 6.896461 9.106710 4.073177 5.635865 8.097468 38 H 8.087399 10.319539 5.836200 3.491699 9.123142 39 H 6.634134 8.687603 4.891994 3.494971 7.491820 40 H 5.129398 7.219108 2.524413 5.648661 6.219005 41 H 4.202762 4.560323 4.929567 10.713070 4.599596 42 H 7.145105 6.270104 8.284603 14.927885 7.155441 43 H 6.730302 6.118326 7.453594 14.711015 6.999424 44 H 3.259957 3.959144 4.090249 10.984737 4.117629 45 H 2.517239 4.185974 2.765748 9.229147 3.746818 46 H 5.642991 6.971458 2.991173 9.638862 6.673583 47 H 6.639223 7.929341 3.469874 10.543109 7.748052 48 H 6.090166 6.953730 4.180071 11.327866 6.995305 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969480 2.522980 1.504239 2.481340 17 C 7.212307 4.789183 4.818858 3.915598 4.673362 18 C 6.673988 4.387662 4.272270 3.671221 4.347377 19 C 10.380658 8.974903 8.933169 8.921608 9.263514 20 C 7.389531 5.369214 5.285665 4.934194 5.478724 21 C 8.377033 6.411814 6.530862 6.146937 6.769662 22 C 9.257469 7.492605 7.598031 7.345312 7.885368 23 C 9.261824 7.685202 7.633263 7.544547 7.934291 24 C 8.377630 6.841166 6.601975 6.599744 6.872351 25 C 7.400285 5.642019 5.346233 5.237602 5.562113 26 C 3.316568 2.517995 1.524987 2.537873 2.998597 27 C 3.738422 3.586334 2.534190 3.623005 3.665292 28 C 4.405991 4.728158 3.809514 4.770664 4.657434 29 C 4.714838 5.088307 4.354032 5.125968 5.096027 30 C 4.381429 4.399276 3.851600 4.424443 4.636971 31 C 3.686116 3.113826 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639457 33 H 1.081077 2.860789 3.591896 4.875291 5.920103 34 H 4.387216 2.659585 1.923776 2.478441 3.075065 35 H 4.914171 2.738530 2.169110 1.093521 2.154688 36 H 8.130619 5.747293 5.878158 4.951790 5.672472 37 H 8.617672 6.563652 6.822153 6.313202 7.047743 38 H 10.093555 8.353486 8.559684 8.276409 8.864256 39 H 8.628690 7.298821 6.943596 7.075685 7.214163 40 H 6.852826 5.155140 4.629944 4.613452 4.790138 41 H 4.023688 3.825699 2.725092 3.862946 3.818329 42 H 5.547758 6.136479 5.437900 6.176759 6.059785 43 H 5.028746 5.080240 4.700942 5.099461 5.349542 44 H 2.723949 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730556 4.176699 46 H 6.078974 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029185 2.503015 3.718048 1.403014 22 C 5.979374 4.406813 3.774560 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544863 4.944251 3.764505 2.453008 2.425027 25 C 4.161199 3.763791 2.486709 3.719187 1.402391 26 C 3.865349 6.248257 5.758515 10.297920 6.766874 27 C 4.873191 7.238631 6.555018 10.530692 7.372206 28 C 6.128029 8.531623 7.907975 11.865745 8.752140 29 C 6.579245 8.992233 8.555868 12.917006 9.551132 30 C 5.874657 8.222252 7.968543 12.737744 9.099773 31 C 4.533176 6.860408 6.616168 11.497049 7.771502 32 H 6.762817 7.931661 7.047678 8.894259 7.142142 33 H 5.733411 7.629109 7.224376 11.296860 8.087430 34 H 2.433856 4.184537 3.169449 7.105952 3.781332 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215558 6.607471 2.940251 37 H 4.829289 2.742232 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675856 3.408422 40 H 3.782715 4.034315 2.687010 4.593497 2.152080 41 H 4.889798 7.134987 6.275434 9.765565 6.905907 42 H 7.643511 10.058954 9.632283 13.934544 10.621399 43 H 6.520280 8.783562 8.671074 13.632544 9.877079 44 H 3.385062 5.144567 5.013273 9.890849 6.134809 45 H 2.553281 3.924043 3.538631 8.137555 4.485998 46 H 2.767200 4.798652 4.189570 8.574597 5.085536 47 H 2.690895 4.482729 4.394983 9.433017 5.580771 48 H 3.436289 5.707284 5.403939 10.242487 6.526970 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039562 9.081600 9.037364 7.929043 6.717927 27 C 8.704114 9.612669 9.368729 8.147030 7.061730 28 C 10.087423 10.996188 10.727838 9.484159 8.423186 29 C 10.850229 11.858675 11.716593 10.527376 9.385020 30 C 10.333483 11.441872 11.462636 10.367939 9.136655 31 C 8.979489 10.111665 10.193816 9.151518 7.888633 32 H 7.913706 8.364055 8.099020 7.338901 6.830148 33 H 9.102867 10.067577 10.128244 9.226214 8.169209 34 H 5.111065 6.005543 5.852687 4.735875 3.543512 35 H 6.804321 8.074474 8.403945 7.546634 6.171403 36 H 2.932414 4.252806 5.275468 5.287842 4.290943 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410170 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255295 9.049233 8.674148 7.400723 6.416717 42 H 11.927479 12.924908 12.753913 11.544074 10.423585 43 H 11.064541 12.225133 12.328829 11.279851 10.015884 44 H 7.099235 8.258190 8.572069 7.795148 6.558508 45 H 5.426100 6.528207 6.829029 6.110375 4.919298 46 H 6.442520 7.429530 7.308331 6.150643 4.920398 47 H 6.778744 7.934583 8.089211 7.123587 5.811782 48 H 7.832748 8.935560 8.935734 7.822556 6.540407 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641973 5.633956 6.461291 7.226144 7.233157 33 H 3.159578 3.675728 4.089454 4.089972 3.621216 34 H 3.196343 3.611278 4.996485 5.879400 5.636409 35 H 2.764713 4.042672 5.000777 5.057815 4.104747 36 H 7.302340 8.314803 9.602634 10.032605 9.217935 37 H 8.342174 9.147964 10.518380 11.167560 10.526377 38 H 10.059770 10.636401 12.022195 12.855329 12.392429 39 H 8.152424 8.185674 9.468506 10.604090 10.586481 40 H 5.899047 6.126390 7.465032 8.475723 8.319293 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740681 3.990152 4.929829 4.987086 4.052824 45 H 3.462660 4.491471 5.717443 6.140855 5.435486 46 H 3.324069 3.654140 4.734222 5.439202 5.222372 47 H 4.008190 4.727356 5.639131 5.959723 5.405588 48 H 2.666692 3.192153 3.927897 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490862 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012589 4.964660 0.000000 35 H 2.833294 7.123864 4.786843 3.481433 0.000000 36 H 7.858158 8.734134 8.552666 5.226871 5.206688 37 H 9.148969 8.367977 9.279024 5.639145 6.817556 38 H 11.046146 9.117409 10.907629 7.028887 8.943162 39 H 9.447341 7.395304 9.501469 5.023924 8.084840 40 H 7.130752 6.469637 7.582275 2.759467 5.630028 41 H 3.369485 5.291259 4.230541 3.170958 4.522797 42 H 3.390732 8.010137 4.857156 6.933384 6.064860 43 H 2.136296 8.022636 4.128649 6.557717 4.576862 44 H 2.807656 5.154800 2.684977 3.642344 2.563056 45 H 4.106986 4.595870 3.790688 2.555956 3.020454 46 H 4.248093 7.417254 6.255344 2.653778 3.062839 47 H 4.428315 8.595657 6.840216 3.884643 2.513980 48 H 3.064998 7.890093 5.743619 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313146 0.000000 38 H 4.713089 2.457440 0.000000 39 H 6.301822 4.959450 4.305412 0.000000 40 H 4.762704 4.300445 4.958712 2.473160 0.000000 41 H 8.212022 8.809938 10.094668 7.337698 5.436657 42 H 11.095402 12.250690 13.926893 11.579343 9.494010 43 H 9.730042 11.174300 13.144505 11.550567 9.240098 44 H 6.035826 7.110393 9.065764 8.310238 6.116004 45 H 4.829708 5.526716 7.346544 6.682436 4.607645 46 H 5.809677 6.878671 8.454960 6.376959 4.040914 47 H 5.372872 6.965428 8.864076 7.541847 5.154611 48 H 6.703386 8.112801 9.924998 8.087710 5.702596 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987244 4.531876 0.000000 45 H 4.567291 7.200092 6.086205 1.772392 0.000000 46 H 3.494982 6.393855 6.057146 4.767436 4.407279 47 H 4.896819 6.873349 5.984929 4.911369 4.822660 48 H 3.556675 5.131636 4.543202 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2494857177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000003 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 2605 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 2818 2697. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 0.000000031 -0.000000126 2 9 0.000000167 0.000000743 0.000000334 3 9 0.000000114 0.000000792 0.000000195 4 8 -0.000000058 0.000000192 0.000000018 5 7 0.000000226 -0.000000077 0.000000539 6 7 0.000000083 -0.000000202 0.000000394 7 7 0.000000442 -0.000000071 0.000000762 8 7 -0.000000135 -0.000000098 -0.000000448 9 7 -0.000000374 -0.000001469 -0.000000701 10 6 0.000000339 -0.000000222 0.000000576 11 6 0.000000280 0.000000092 0.000000683 12 6 0.000000258 0.000000251 0.000000346 13 6 -0.000000064 0.000000145 0.000000124 14 6 -0.000000116 0.000000398 0.000000032 15 6 -0.000000138 0.000000562 -0.000000223 16 6 -0.000000139 0.000000070 -0.000000205 17 6 -0.000000274 -0.000000260 -0.000000241 18 6 -0.000000095 -0.000000231 -0.000000246 19 6 -0.000000552 -0.000001208 -0.000000815 20 6 -0.000000190 -0.000000561 -0.000000384 21 6 -0.000000224 -0.000000825 -0.000000294 22 6 -0.000000221 -0.000001066 -0.000000453 23 6 -0.000000244 -0.000001056 -0.000000534 24 6 -0.000000257 -0.000000848 -0.000000420 25 6 -0.000000232 -0.000000561 -0.000000495 26 6 0.000000155 0.000000491 0.000000268 27 6 0.000000070 0.000000521 0.000000186 28 6 0.000000155 0.000000813 0.000000101 29 6 0.000000199 0.000000954 0.000000419 30 6 0.000000225 0.000000927 0.000000458 31 6 0.000000238 0.000000719 0.000000218 32 1 0.000000308 -0.000000463 0.000000627 33 1 0.000000363 0.000000308 0.000000754 34 1 0.000000085 -0.000000088 -0.000000212 35 1 0.000000114 0.000000387 0.000000111 36 1 -0.000000199 -0.000000334 -0.000000236 37 1 -0.000000200 -0.000000775 -0.000000321 38 1 -0.000000301 -0.000001177 -0.000000521 39 1 -0.000000369 -0.000000788 -0.000000618 40 1 -0.000000234 -0.000000378 -0.000000463 41 1 0.000000071 0.000000351 0.000000079 42 1 0.000000252 0.000001142 0.000000416 43 1 0.000000323 0.000001074 0.000000513 44 1 0.000000262 0.000000203 0.000000537 45 1 0.000000172 -0.000000023 0.000000242 46 1 -0.000000150 0.000000376 -0.000000365 47 1 -0.000000141 0.000000549 -0.000000397 48 1 -0.000000080 0.000000690 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001469 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000060 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 1.96D-11 DEPred=-1.40D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.82262028D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85814 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 -0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 0.00000 0.00000 1.26630 D6 -0.83813 0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00000 0.00000 -1.56632 D15 2.57044 -0.00000 0.00000 0.00000 0.00000 2.57044 D16 0.53113 0.00000 0.00000 0.00000 0.00000 0.53113 D17 1.54006 0.00000 0.00000 -0.00000 -0.00000 1.54006 D18 -0.60637 -0.00000 0.00000 -0.00000 -0.00000 -0.60637 D19 -2.64567 0.00000 0.00000 -0.00000 -0.00000 -2.64567 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 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0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.672387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964723 7.977457 6.695195 2 9 0 -2.003126 10.812778 2.790486 3 9 0 2.382336 9.359612 -0.049469 4 8 0 1.084523 8.430849 4.470815 5 7 0 1.112617 11.208230 5.094553 6 7 0 2.114128 10.936092 5.958480 7 7 0 2.699040 12.629214 4.575607 8 7 0 -0.487531 7.380560 6.491536 9 7 0 3.764030 4.202918 11.977356 10 6 0 3.038416 11.812921 5.606693 11 6 0 1.479360 12.215160 4.279703 12 6 0 -0.110886 10.438685 5.110349 13 6 0 -0.054234 9.196518 4.177881 14 6 0 -1.351271 8.341296 4.376553 15 6 0 -1.364438 7.115306 3.453920 16 6 0 -1.472848 7.893718 5.807506 17 6 0 -2.182972 7.278219 8.052155 18 6 0 -0.862872 7.032147 7.771470 19 6 0 2.980641 4.685590 11.266070 20 6 0 0.124824 6.437177 8.682565 21 6 0 -0.109520 6.367891 10.064134 22 6 0 0.820629 5.792452 10.914126 23 6 0 2.016767 5.277918 10.392551 24 6 0 2.266465 5.349275 9.015131 25 6 0 1.326689 5.924094 8.173675 26 6 0 0.066391 9.648061 2.726280 27 6 0 1.183168 9.291827 1.968386 28 6 0 1.294977 9.718859 0.653795 29 6 0 0.327567 10.500707 0.041347 30 6 0 -0.791195 10.863464 0.784799 31 6 0 -0.900686 10.436259 2.098350 32 1 0 3.989782 11.868463 6.118711 33 1 0 0.834741 12.611516 3.507631 34 1 0 0.911034 7.992838 5.326937 35 1 0 -2.211548 8.973730 4.140464 36 1 0 -2.733157 7.070291 8.958600 37 1 0 -1.019396 6.782789 10.485355 38 1 0 0.631883 5.746160 11.981245 39 1 0 3.191860 4.952038 8.611904 40 1 0 1.515555 5.972982 7.107181 41 1 0 1.958831 8.682239 2.414587 42 1 0 0.449153 10.815770 -0.988876 43 1 0 -1.580371 11.473018 0.358547 44 1 0 -0.939872 11.090005 4.828562 45 1 0 -0.258178 10.114521 6.141992 46 1 0 -0.481620 6.497546 3.633670 47 1 0 -2.257032 6.511274 3.636144 48 1 0 -1.367292 7.422579 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920413 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642179 4.246253 4.793734 0.000000 5 N 5.442853 3.895248 5.611643 2.846697 0.000000 6 N 5.923766 5.196458 6.217128 3.090222 1.350354 7 N 7.629529 5.347566 5.672912 4.499324 2.192085 8 N 2.556217 5.270191 7.411986 2.767268 4.377567 9 N 9.350107 12.702319 13.158461 9.022378 10.172383 10 C 7.206477 5.860755 6.200108 4.067718 2.082461 11 C 6.598682 4.038830 5.264148 3.809650 1.346250 12 C 4.088248 3.016999 5.831319 2.422687 1.445478 13 C 4.036574 2.887099 4.882003 1.403149 2.499763 14 C 2.848106 3.008113 5.879324 2.439262 3.847802 15 C 3.716192 3.810428 5.599013 2.960091 5.057618 16 C 1.738015 4.231372 7.163479 2.935200 4.263674 17 C 1.715054 6.341183 9.529456 4.983078 5.920583 18 C 2.543572 6.356378 8.781545 4.079587 5.339298 19 C 8.190033 11.585157 12.257482 7.987347 9.171803 20 C 3.983391 7.641378 9.480792 4.757582 6.050828 21 C 4.700281 8.732051 10.837191 6.080029 7.044093 22 C 6.074745 9.958453 11.634602 6.967570 7.955083 23 C 6.765589 10.226710 11.217382 6.773257 8.003429 24 C 6.297204 9.318019 9.912780 5.616395 7.143505 25 C 4.981809 7.997851 8.974256 4.478129 6.119552 26 C 5.266010 2.375624 3.626511 2.358305 3.022818 27 C 6.424585 3.625135 2.348262 2.648239 3.667492 28 C 7.594475 4.079165 1.343870 4.033969 4.687410 29 C 7.840897 3.617635 2.352110 4.947473 5.162536 30 C 6.927196 2.343956 3.609552 4.798193 4.724123 31 C 5.606865 1.355062 4.068234 3.686640 3.691416 32 H 7.989832 6.935885 6.850158 4.793045 3.124563 33 H 6.787562 3.435585 5.061906 4.297452 2.136527 34 H 4.110215 4.783092 5.739210 0.977188 3.230075 35 H 2.843674 2.290846 6.229624 3.356775 4.117444 36 H 2.449403 7.251536 10.609174 6.046984 6.844222 37 H 4.424572 8.741827 11.366368 6.581585 7.293200 38 H 6.771749 10.820532 12.683027 7.988678 8.802945 39 H 7.122531 9.758332 9.751996 5.804447 7.472279 40 H 4.925500 7.378251 7.964810 3.630058 5.623242 41 H 6.562142 4.514155 2.590321 2.248485 3.778747 42 H 8.874431 4.505248 2.596166 5.991642 6.132072 43 H 7.368072 2.555185 4.509546 5.767773 5.454544 44 H 4.155996 2.315409 6.150326 3.361141 2.073026 45 H 3.492630 3.842524 6.773211 2.725881 2.042647 46 H 4.210567 4.652651 5.473498 2.625125 5.183273 47 H 3.465302 4.391189 6.574230 3.943024 5.961786 48 H 4.611164 3.470749 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437858 6.432215 0.000000 9 N 9.180668 11.265991 7.633308 0.000000 10 C 1.321701 1.358178 5.732458 9.951081 0.000000 11 C 2.203915 1.321597 5.668706 11.343263 2.086470 12 C 2.432576 3.602784 3.376636 10.052639 3.471741 13 C 3.301279 4.418383 2.972953 10.017335 4.295527 14 C 4.609171 5.901770 2.478350 10.053094 5.730164 15 C 5.742094 6.940693 3.172765 10.364948 6.788751 16 C 4.705871 6.430174 1.304637 8.894602 5.979296 17 C 6.019017 8.034523 2.306626 7.760896 7.335305 18 C 5.233568 7.363960 1.378587 6.863107 6.539274 19 C 8.245612 10.389550 6.487468 1.163013 9.101139 20 C 5.623007 7.863525 2.462836 5.393643 6.844607 21 C 6.532187 8.787269 3.732539 4.832382 7.708867 22 C 7.258691 9.510340 4.877773 3.510083 8.326673 23 C 7.189255 9.399143 5.090238 2.592327 8.164219 24 C 6.370153 8.537799 4.251958 3.511639 7.347930 25 C 5.535998 7.732275 2.870937 4.834363 6.648135 26 C 4.037248 4.386129 4.430073 11.353613 4.670796 27 C 4.414878 4.498180 5.186817 11.521169 4.799494 28 C 5.503849 5.081552 6.536375 12.835298 5.652954 29 C 6.196275 5.542016 7.211425 13.926225 6.328008 30 C 5.934067 5.447003 6.692510 13.798054 6.230414 31 C 4.923367 4.889159 5.367316 12.578111 5.451623 32 H 2.100731 2.150797 6.350324 9.650662 1.081825 33 H 3.232730 2.148603 6.165631 12.289081 3.146427 34 H 3.241762 5.025678 1.920198 8.168914 4.381444 35 H 5.086013 6.137246 3.322344 10.949204 6.145971 36 H 6.887765 8.923061 3.350449 7.716746 8.187727 37 H 6.896484 9.106732 4.073181 5.635865 8.097494 38 H 8.087406 10.319546 5.836201 3.491699 9.123152 39 H 6.634084 8.687554 4.891993 3.494971 7.491766 40 H 5.129352 7.219067 2.524410 5.648661 6.218959 41 H 4.202755 4.560321 4.929561 10.713058 4.599589 42 H 7.145094 6.270091 8.284601 14.927873 7.155426 43 H 6.730295 6.118313 7.453595 14.711007 6.999413 44 H 3.259957 3.959145 4.090242 10.984713 4.117629 45 H 2.517239 4.185974 2.765742 9.229122 3.746817 46 H 5.642991 6.971456 2.991178 9.638878 6.673582 47 H 6.639225 7.929340 3.469879 10.543127 7.748052 48 H 6.090165 6.953726 4.180075 11.327878 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544809 1.566263 0.000000 15 C 5.897255 3.919184 2.563630 1.534430 0.000000 16 C 5.452025 2.969482 2.522980 1.504239 2.481340 17 C 7.212313 4.789186 4.818858 3.915598 4.673361 18 C 6.673987 4.387658 4.272268 3.671221 4.347381 19 C 10.380635 8.974884 8.933160 8.921608 9.263526 20 C 7.389524 5.369205 5.285661 4.934194 5.478731 21 C 8.377036 6.411813 6.530863 6.146939 6.769666 22 C 9.257466 7.492599 7.598030 7.345313 7.885375 23 C 9.261806 7.685186 7.633256 7.544548 7.934302 24 C 8.377601 6.841142 6.601963 6.599744 6.872365 25 C 7.400260 5.641996 5.346221 5.237602 5.562125 26 C 3.316565 2.517996 1.524988 2.537874 2.998596 27 C 3.738422 3.586334 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809513 4.770664 4.657432 29 C 4.714832 5.088308 4.354032 5.125970 5.096026 30 C 4.381422 4.399278 3.851601 4.424445 4.636971 31 C 3.686110 3.113828 2.564739 3.127636 3.616817 32 H 3.131193 4.458311 5.221128 6.633467 7.639456 33 H 1.081077 2.860789 3.591897 4.875290 5.920101 34 H 4.387219 2.659586 1.923777 2.478443 3.075066 35 H 4.914170 2.738531 2.169111 1.093521 2.154688 36 H 8.130625 5.747297 5.878159 4.951790 5.672471 37 H 8.617689 6.563662 6.822159 6.313205 7.047745 38 H 10.093558 8.353484 8.559685 8.276410 8.864261 39 H 8.628648 7.298789 6.943580 7.075684 7.214179 40 H 6.852790 5.155109 4.629926 4.613451 4.790154 41 H 4.023690 3.825698 2.725090 3.862943 3.818325 42 H 5.547751 6.136480 5.437900 6.176761 6.059784 43 H 5.028737 5.080242 4.700943 5.099465 5.349543 44 H 2.723950 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730560 4.176701 46 H 6.078973 4.224998 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722891 3.029185 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758513 10.297911 6.766870 27 C 4.873189 7.238630 6.555014 10.530682 7.372200 28 C 6.128028 8.531623 7.907972 11.865734 8.752135 29 C 6.579246 8.992235 8.555867 12.916996 9.551128 30 C 5.874660 8.222256 7.968544 12.737736 9.099771 31 C 4.533180 6.860413 6.616169 11.497042 7.771500 32 H 6.762823 7.931673 7.047681 8.894231 7.142138 33 H 5.733412 7.629112 7.224373 11.296839 8.087422 34 H 2.433858 4.184539 3.169450 7.105945 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492250 1.080547 2.215559 6.607473 2.940253 37 H 4.829291 2.742229 2.729808 4.583454 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186891 5.883303 4.634008 2.675855 3.408422 40 H 3.782715 4.034318 2.687011 4.593496 2.152080 41 H 4.889793 7.134982 6.275428 9.765554 6.905899 42 H 7.643512 10.058956 9.632282 13.934534 10.621396 43 H 6.520284 8.783568 8.671076 13.632537 9.877078 44 H 3.385062 5.144566 5.013267 9.890827 6.134797 45 H 2.553286 3.924049 3.538627 8.137531 4.485986 46 H 2.767200 4.798652 4.189575 8.574611 5.085545 47 H 2.690894 4.482728 4.394988 9.433033 5.580780 48 H 3.436289 5.707283 5.403942 10.242498 6.526976 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039563 9.081598 9.037357 7.929032 6.717916 27 C 8.704113 9.612665 9.368720 8.147016 7.061717 28 C 10.087422 10.996185 10.727829 9.484145 8.423174 29 C 10.850230 11.858673 11.716585 10.527364 9.385010 30 C 10.333486 11.441871 11.462630 10.367929 9.136646 31 C 8.979492 10.111665 10.193811 9.151509 7.888625 32 H 7.913718 8.364058 8.098999 7.338862 6.830115 33 H 9.102869 10.067572 10.128227 9.226188 8.169186 34 H 5.111069 6.005544 5.852682 4.735863 3.543500 35 H 6.804321 8.074474 8.403943 7.546632 6.171401 36 H 2.932413 4.252805 5.275471 5.287846 4.290947 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255292 9.049228 8.674138 7.400707 6.416702 42 H 11.927480 12.924905 12.753905 11.544062 10.423575 43 H 11.064545 12.225134 12.328824 11.279842 10.015877 44 H 7.099229 8.258179 8.572050 7.795123 6.558484 45 H 5.426098 6.528198 6.829008 6.110346 4.919270 46 H 6.442526 7.429539 7.308345 6.150661 4.920414 47 H 6.778749 7.934591 8.089226 7.123608 5.811801 48 H 7.832753 8.935566 8.935744 7.822568 6.540419 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641965 5.633945 6.461276 7.226128 7.233145 33 H 3.159579 3.675733 4.089457 4.089971 3.621211 34 H 3.196342 3.611273 4.996481 5.879397 5.636408 35 H 2.764715 4.042673 5.000780 5.057819 4.104752 36 H 7.302341 8.314801 9.602634 10.032607 9.217940 37 H 8.342180 9.147968 10.518384 11.167566 10.526385 38 H 10.059771 10.636400 12.022194 12.855329 12.392431 39 H 8.152408 8.185655 9.468487 10.604073 10.586466 40 H 5.899031 6.126371 7.465014 8.475708 8.319280 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987094 4.052832 45 H 3.462661 4.491469 5.717442 6.140856 5.435489 46 H 3.324067 3.654134 4.734217 5.439198 5.222370 47 H 4.008189 4.727353 5.639129 5.959723 5.405590 48 H 2.666691 3.192151 3.927896 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490854 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012590 4.964663 0.000000 35 H 2.833299 7.123864 4.786841 3.481435 0.000000 36 H 7.858163 8.734148 8.552669 5.226873 5.206687 37 H 9.148977 8.368007 9.279037 5.639154 6.817557 38 H 11.046148 9.117422 10.907630 7.028890 8.943162 39 H 9.447327 7.395244 9.501433 5.023907 8.084838 40 H 7.130739 6.469588 7.582242 2.759444 5.630026 41 H 3.369485 5.291250 4.230549 3.170951 4.522796 42 H 3.390732 8.010119 4.857155 6.933381 6.064864 43 H 2.136296 8.022623 4.128641 6.557717 4.576869 44 H 2.807663 5.154801 2.684978 3.642344 2.563057 45 H 4.106990 4.595870 3.790688 2.555956 3.020459 46 H 4.248092 7.417252 6.255344 2.653779 3.062839 47 H 4.428317 8.595657 6.840214 3.884645 2.513980 48 H 3.064998 7.890089 5.743617 3.748586 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313140 0.000000 38 H 4.713088 2.457439 0.000000 39 H 6.301827 4.959450 4.305411 0.000000 40 H 4.762709 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809940 10.094666 7.337676 5.436635 42 H 11.095404 12.250696 13.926893 11.579325 9.493995 43 H 9.730048 11.174309 13.144507 11.550553 9.240088 44 H 6.035825 7.110397 9.065757 8.310206 6.115975 45 H 4.829714 5.526726 7.346541 6.682399 4.607609 46 H 5.809676 6.878674 8.454967 6.376979 4.040935 47 H 5.372871 6.965426 8.864081 7.541872 5.154636 48 H 6.703385 8.112802 9.925003 8.087725 5.702611 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987251 4.531884 0.000000 45 H 4.567287 7.200093 6.086210 1.772392 0.000000 46 H 3.494975 6.393851 6.057145 4.767436 4.407280 47 H 4.896815 6.873350 5.984932 4.911370 4.822664 48 H 3.556673 5.131636 4.543202 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499503698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000007 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2642 485. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 725. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000129 0.000000106 -0.000000097 2 9 0.000000258 0.000000632 0.000000464 3 9 0.000000109 0.000000809 0.000000149 4 8 0.000000043 0.000000062 0.000000013 5 7 0.000000258 0.000000040 0.000000448 6 7 0.000000281 -0.000000289 0.000000502 7 7 0.000000303 -0.000000061 0.000000747 8 7 -0.000000066 -0.000000122 -0.000000050 9 7 -0.000000429 -0.000001495 -0.000000740 10 6 0.000000255 -0.000000267 0.000000601 11 6 0.000000406 0.000000139 0.000000649 12 6 0.000000147 -0.000000001 0.000000330 13 6 0.000000155 0.000000261 0.000000100 14 6 0.000000076 0.000000311 -0.000000102 15 6 -0.000000104 0.000000494 -0.000000305 16 6 -0.000000024 0.000000152 -0.000000084 17 6 -0.000000050 -0.000000218 -0.000000256 18 6 -0.000000200 -0.000000364 -0.000000278 19 6 -0.000000454 -0.000001192 -0.000000736 20 6 -0.000000212 -0.000000554 -0.000000365 21 6 -0.000000218 -0.000000757 -0.000000420 22 6 -0.000000219 -0.000001025 -0.000000537 23 6 -0.000000305 -0.000001064 -0.000000529 24 6 -0.000000347 -0.000000796 -0.000000517 25 6 -0.000000238 -0.000000592 -0.000000432 26 6 0.000000053 0.000000554 0.000000134 27 6 0.000000122 0.000000572 0.000000097 28 6 0.000000138 0.000000754 0.000000289 29 6 0.000000235 0.000000972 0.000000303 30 6 0.000000248 0.000000943 0.000000378 31 6 0.000000191 0.000000690 0.000000406 32 1 0.000000276 -0.000000432 0.000000623 33 1 0.000000389 0.000000297 0.000000727 34 1 -0.000000158 0.000000026 -0.000000008 35 1 0.000000016 0.000000518 0.000000029 36 1 -0.000000124 -0.000000362 -0.000000315 37 1 -0.000000187 -0.000000767 -0.000000320 38 1 -0.000000297 -0.000001183 -0.000000497 39 1 -0.000000350 -0.000000834 -0.000000627 40 1 -0.000000247 -0.000000422 -0.000000445 41 1 0.000000004 0.000000439 0.000000011 42 1 0.000000246 0.000001139 0.000000404 43 1 0.000000280 0.000001082 0.000000510 44 1 0.000000185 0.000000248 0.000000382 45 1 0.000000111 -0.000000104 0.000000302 46 1 -0.000000170 0.000000406 -0.000000368 47 1 -0.000000179 0.000000559 -0.000000366 48 1 -0.000000072 0.000000693 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000054 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -1.59D-11 DEPred=-6.67D-12 R= 2.39D+00 Trust test= 2.39D+00 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-4.64858368D-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= 2.25815735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 0.00000 0.00000 1.98171 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.483084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964714 7.977474 6.695200 2 9 0 -2.003131 10.812763 2.790481 3 9 0 2.382341 9.359622 -0.049470 4 8 0 1.084530 8.430859 4.470821 5 7 0 1.112609 11.208241 5.094551 6 7 0 2.114115 10.936110 5.958488 7 7 0 2.699029 12.629230 4.575612 8 7 0 -0.487525 7.380561 6.491538 9 7 0 3.764017 4.202881 11.977349 10 6 0 3.038401 11.812943 5.606704 11 6 0 1.479354 12.215169 4.279700 12 6 0 -0.110892 10.438692 5.110343 13 6 0 -0.054230 9.196522 4.177880 14 6 0 -1.351264 8.341294 4.376553 15 6 0 -1.364423 7.115300 3.453925 16 6 0 -1.472840 7.893723 5.807508 17 6 0 -2.182963 7.278235 8.052160 18 6 0 -0.862866 7.032154 7.771473 19 6 0 2.980632 4.685562 11.266065 20 6 0 0.124827 6.437176 8.682567 21 6 0 -0.109506 6.367912 10.064138 22 6 0 0.820639 5.792463 10.914128 23 6 0 2.016762 5.277900 10.392549 24 6 0 2.266450 5.349237 9.015126 25 6 0 1.326677 5.924065 8.173672 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183173 9.291833 1.968385 28 6 0 1.294979 9.718863 0.653793 29 6 0 0.327564 10.500702 0.041342 30 6 0 -0.791200 10.863453 0.784793 31 6 0 -0.900689 10.436251 2.098346 32 1 0 3.989763 11.868492 6.118729 33 1 0 0.834739 12.611518 3.507620 34 1 0 0.911039 7.992851 5.326943 35 1 0 -2.211544 8.973724 4.140460 36 1 0 -2.733148 7.070310 8.958607 37 1 0 -1.019370 6.782833 10.485362 38 1 0 0.631901 5.746187 11.981249 39 1 0 3.191833 4.951976 8.611895 40 1 0 1.515535 5.972938 7.107175 41 1 0 1.958841 8.682252 2.414588 42 1 0 0.449148 10.815763 -0.988881 43 1 0 -1.580382 11.473000 0.358539 44 1 0 -0.939878 11.090008 4.828548 45 1 0 -0.258189 10.114531 6.141986 46 1 0 -0.481604 6.497544 3.633680 47 1 0 -2.257016 6.511266 3.636150 48 1 0 -1.367276 7.422569 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920401 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642176 4.246252 4.793739 0.000000 5 N 5.442839 3.895250 5.611645 2.846695 0.000000 6 N 5.923747 5.196460 6.217139 3.090224 1.350354 7 N 7.629513 5.347574 5.672919 4.499323 2.192085 8 N 2.556217 5.270189 7.411990 2.767270 4.377571 9 N 9.350106 12.702326 13.158472 9.022385 10.172411 10 C 7.206458 5.860761 6.200122 4.067719 2.082461 11 C 6.598670 4.038838 5.264147 3.809647 1.346250 12 C 4.088235 3.016995 5.831318 2.422687 1.445479 13 C 4.036570 2.887096 4.882004 1.403149 2.499762 14 C 2.848107 3.008108 5.879326 2.439262 3.847801 15 C 3.716199 3.810425 5.599017 2.960091 5.057618 16 C 1.738016 4.231366 7.163482 2.935198 4.263670 17 C 1.715054 6.341175 9.529459 4.983076 5.920574 18 C 2.543572 6.356374 8.781550 4.079587 5.339298 19 C 8.190032 11.585163 12.257492 7.987353 9.171828 20 C 3.983391 7.641377 9.480797 4.757584 6.050837 21 C 4.700281 8.732045 10.837191 6.080023 7.044086 22 C 6.074745 9.958451 11.634604 6.967567 7.955085 23 C 6.765588 10.226714 11.217390 6.773262 8.003450 24 C 6.297202 9.318028 9.912795 5.616408 7.143541 25 C 4.981807 7.997858 8.974271 4.478143 6.119585 26 C 5.266007 2.375623 3.626511 2.358307 3.022821 27 C 6.424585 3.625135 2.348262 2.648243 3.667494 28 C 7.594474 4.079165 1.343870 4.033974 4.687413 29 C 7.840893 3.617635 2.352110 4.947477 5.162541 30 C 6.927189 2.343956 3.609552 4.798195 4.724128 31 C 5.606858 1.355062 4.068234 3.686641 3.691420 32 H 7.989812 6.935890 6.850176 4.793047 3.124562 33 H 6.787553 3.435595 5.061896 4.297448 2.136527 34 H 4.110210 4.783088 5.739216 0.977188 3.230073 35 H 2.843673 2.290840 6.229623 3.356775 4.117444 36 H 2.449404 7.251528 10.609176 6.046981 6.844212 37 H 4.424574 8.741814 11.366361 6.581573 7.293176 38 H 6.771750 10.820527 12.683026 7.988671 8.802938 39 H 7.122529 9.758347 9.752018 5.804468 7.472330 40 H 4.925497 7.378263 7.964832 3.630084 5.623291 41 H 6.562145 4.514155 2.590321 2.248491 3.778747 42 H 8.874427 4.505248 2.596165 5.991646 6.132077 43 H 7.368063 2.555185 4.509546 5.767775 5.454549 44 H 4.155986 2.315402 6.150319 3.361140 2.073026 45 H 3.492612 3.842517 6.773213 2.725883 2.042647 46 H 4.210574 4.652649 5.473505 2.625126 5.183273 47 H 3.465313 4.391184 6.574234 3.943025 5.961785 48 H 4.611170 3.470748 4.882391 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432218 0.000000 9 N 9.180700 11.266023 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951115 0.000000 11 C 2.203915 1.321597 5.668710 11.343291 2.086470 12 C 2.432577 3.602784 3.376643 10.052663 3.471741 13 C 3.301281 4.418384 2.972957 10.017344 4.295529 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940695 3.172760 10.364933 6.788753 16 C 4.705865 6.430170 1.304637 8.894601 5.979290 17 C 6.019003 8.034512 2.306626 7.760895 7.335290 18 C 5.233565 7.363958 1.378586 6.863107 6.539270 19 C 8.245640 10.389577 6.487468 1.163013 9.101168 20 C 5.623013 7.863531 2.462835 5.393642 6.844612 21 C 6.532174 8.787257 3.732537 4.832382 7.708852 22 C 7.258688 9.510337 4.877772 3.510083 8.326668 23 C 7.189278 9.399164 5.090238 2.592327 8.164241 24 C 6.370196 8.537839 4.251959 3.511639 7.347975 25 C 5.536036 7.732310 2.870938 4.834363 6.648173 26 C 4.037253 4.386134 4.430075 11.353622 4.670803 27 C 4.414886 4.498185 5.186821 11.521179 4.799503 28 C 5.503859 5.081561 6.536379 12.835308 5.652966 29 C 6.196286 5.542028 7.211427 13.926235 6.328022 30 C 5.934076 5.447016 6.692510 13.798063 6.230426 31 C 4.923372 4.889169 5.367316 12.578120 5.451632 32 H 2.100731 2.150797 6.350325 9.650699 1.081825 33 H 3.232730 2.148603 6.165635 12.289107 3.146427 34 H 3.241762 5.025676 1.920199 8.168921 4.381443 35 H 5.086011 6.137248 3.322345 10.949206 6.145971 36 H 6.887749 8.923048 3.350449 7.716742 8.187710 37 H 6.896451 9.106701 4.073177 5.635865 8.097458 38 H 8.087392 10.319532 5.836199 3.491699 9.123135 39 H 6.634147 8.687615 4.891995 3.494971 7.491834 40 H 5.129412 7.219120 2.524413 5.648661 6.219019 41 H 4.202762 4.560322 4.929567 10.713068 4.599596 42 H 7.145106 6.270105 8.284603 14.927883 7.155442 43 H 6.730303 6.118327 7.453594 14.711016 6.999425 44 H 3.259957 3.959144 4.090251 10.984740 4.117629 45 H 2.517239 4.185974 2.765750 9.229151 3.746817 46 H 5.642991 6.971458 2.991171 9.638859 6.673584 47 H 6.639224 7.929342 3.469872 10.543106 7.748052 48 H 6.090167 6.953731 4.180070 11.327864 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969479 2.522980 1.504239 2.481340 17 C 7.212305 4.789181 4.818857 3.915598 4.673363 18 C 6.673988 4.387661 4.272270 3.671221 4.347377 19 C 10.380660 8.974905 8.933169 8.921607 9.263512 20 C 7.389531 5.369215 5.285665 4.934194 5.478724 21 C 8.377029 6.411812 6.530860 6.146937 6.769662 22 C 9.257467 7.492604 7.598030 7.345311 7.885368 23 C 9.261826 7.685205 7.633264 7.544547 7.934289 24 C 8.377637 6.841172 6.601977 6.599744 6.872348 25 C 7.400292 5.642025 5.346235 5.237602 5.562110 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738421 3.586334 2.534190 3.623005 3.665293 28 C 4.405989 4.728157 3.809514 4.770665 4.657435 29 C 4.714837 5.088306 4.354032 5.125969 5.096027 30 C 4.381430 4.399276 3.851600 4.424443 4.636971 31 C 3.686117 3.113826 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639458 33 H 1.081077 2.860789 3.591896 4.875291 5.920102 34 H 4.387217 2.659586 1.923776 2.478441 3.075064 35 H 4.914171 2.738529 2.169110 1.093521 2.154688 36 H 8.130616 5.747291 5.878157 4.951790 5.672473 37 H 8.617664 6.563647 6.822149 6.313201 7.047744 38 H 10.093550 8.353483 8.559682 8.276408 8.864256 39 H 8.628700 7.298829 6.943600 7.075685 7.214159 40 H 6.852837 5.155149 4.629949 4.613453 4.790134 41 H 4.023686 3.825699 2.725092 3.862946 3.818330 42 H 5.547757 6.136479 5.437900 6.176760 6.059785 43 H 5.028747 5.080240 4.700942 5.099461 5.349542 44 H 2.723950 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730556 4.176699 46 H 6.078974 4.224998 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248257 5.758514 10.297919 6.766874 27 C 4.873191 7.238631 6.555017 10.530691 7.372205 28 C 6.128029 8.531623 7.907975 11.865743 8.752139 29 C 6.579245 8.992233 8.555867 12.917005 9.551131 30 C 5.874657 8.222252 7.968543 12.737744 9.099773 31 C 4.533176 6.860408 6.616168 11.497049 7.771502 32 H 6.762816 7.931656 7.047676 8.894262 7.142141 33 H 5.733410 7.629107 7.224375 11.296862 8.087431 34 H 2.433855 4.184536 3.169448 7.105951 3.781331 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607470 2.940251 37 H 4.829289 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889798 7.134986 6.275433 9.765563 6.905906 42 H 7.643511 10.058954 9.632283 13.934543 10.621399 43 H 6.520280 8.783562 8.671074 13.632545 9.877079 44 H 3.385063 5.144565 5.013274 9.890852 6.134811 45 H 2.553281 3.924041 3.538631 8.137558 4.485999 46 H 2.767200 4.798653 4.189570 8.574593 5.085535 47 H 2.690895 4.482731 4.394983 9.433014 5.580770 48 H 3.436289 5.707285 5.403939 10.242484 6.526969 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081598 9.037364 7.929045 6.717929 27 C 8.704112 9.612666 9.368728 8.147031 7.061731 28 C 10.087421 10.996186 10.727837 9.484159 8.423187 29 C 10.850227 11.858673 11.716592 10.527377 9.385021 30 C 10.333482 11.441870 11.462636 10.367940 9.136656 31 C 8.979488 10.111664 10.193817 9.151520 7.888635 32 H 7.913700 8.364050 8.099023 7.338911 6.830156 33 H 9.102865 10.067575 10.128246 9.226220 8.169215 34 H 5.111063 6.005541 5.852687 4.735877 3.543514 35 H 6.804321 8.074474 8.403945 7.546635 6.171403 36 H 2.932415 4.252806 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255292 9.049230 8.674147 7.400724 6.416718 42 H 11.927477 12.924906 12.753912 11.544074 10.423586 43 H 11.064540 12.225132 12.328830 11.279853 10.015886 44 H 7.099234 8.258189 8.572072 7.795154 6.558513 45 H 5.426098 6.528207 6.829032 6.110382 4.919305 46 H 6.442519 7.429529 7.308329 6.150640 4.920394 47 H 6.778745 7.934583 8.089208 7.123583 5.811778 48 H 7.832748 8.935559 8.935732 7.822553 6.540405 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641974 5.633957 6.461292 7.226145 7.233159 33 H 3.159577 3.675725 4.089451 4.089970 3.621215 34 H 3.196343 3.611277 4.996485 5.879399 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104748 36 H 7.302340 8.314803 9.602634 10.032605 9.217935 37 H 8.342171 9.147961 10.518377 11.167557 10.526375 38 H 10.059767 10.636398 12.022192 12.855326 12.392427 39 H 8.152427 8.185676 9.468508 10.604092 10.586483 40 H 5.899051 6.126393 7.465034 8.475725 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740681 3.990151 4.929828 4.987086 4.052824 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654140 4.734223 5.439202 5.222372 47 H 4.008190 4.727356 5.639132 5.959723 5.405588 48 H 2.666692 3.192154 3.927898 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490864 0.000000 33 H 3.119223 4.162229 0.000000 34 H 4.435809 5.012590 4.964659 0.000000 35 H 2.833294 7.123864 4.786844 3.481433 0.000000 36 H 7.858158 8.734128 8.552664 5.226870 5.206688 37 H 9.148967 8.367965 9.279018 5.639141 6.817556 38 H 11.046144 9.117400 10.907625 7.028884 8.943162 39 H 9.447344 7.395320 9.501478 5.023927 8.084841 40 H 7.130755 6.469651 7.582283 2.759473 5.630029 41 H 3.369485 5.291260 4.230538 3.170958 4.522797 42 H 3.390732 8.010138 4.857154 6.933384 6.064860 43 H 2.136296 8.022638 4.128649 6.557717 4.576863 44 H 2.807656 5.154800 2.684978 3.642345 2.563056 45 H 4.106986 4.595870 3.790688 2.555958 3.020454 46 H 4.248093 7.417255 6.255343 2.653777 3.062839 47 H 4.428315 8.595657 6.840216 3.884643 2.513980 48 H 3.064998 7.890094 5.743619 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762703 4.300445 4.958712 2.473160 0.000000 41 H 8.212022 8.809934 10.094664 7.337700 5.436660 42 H 11.095402 12.250687 13.926890 11.579344 9.494012 43 H 9.730042 11.174298 13.144503 11.550569 9.240101 44 H 6.035824 7.110389 9.065762 8.310245 6.116012 45 H 4.829705 5.526710 7.346542 6.682445 4.607655 46 H 5.809678 6.878672 8.454959 6.376954 4.040908 47 H 5.372875 6.965431 8.864077 7.541842 5.154605 48 H 6.703387 8.112801 9.924998 8.087706 5.702593 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987243 4.531876 0.000000 45 H 4.567291 7.200092 6.086205 1.772392 0.000000 46 H 3.494983 6.393855 6.057146 4.767436 4.407279 47 H 4.896820 6.873350 5.984929 4.911369 4.822660 48 H 3.556676 5.131637 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495029767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000005 0.000008 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3167. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3148 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3167. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2419 2239. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000000042 -0.000000124 2 9 0.000000190 0.000000732 0.000000322 3 9 0.000000123 0.000000791 0.000000184 4 8 -0.000000058 0.000000192 -0.000000032 5 7 0.000000210 -0.000000053 0.000000537 6 7 0.000000118 -0.000000203 0.000000405 7 7 0.000000449 -0.000000047 0.000000751 8 7 -0.000000075 -0.000000133 -0.000000311 9 7 -0.000000383 -0.000001472 -0.000000708 10 6 0.000000335 -0.000000261 0.000000598 11 6 0.000000257 0.000000080 0.000000658 12 6 0.000000233 0.000000230 0.000000314 13 6 0.000000013 0.000000218 0.000000145 14 6 -0.000000079 0.000000355 -0.000000005 15 6 -0.000000133 0.000000536 -0.000000231 16 6 -0.000000205 0.000000079 -0.000000176 17 6 -0.000000174 -0.000000254 -0.000000276 18 6 -0.000000110 -0.000000267 -0.000000222 19 6 -0.000000437 -0.000001270 -0.000000713 20 6 -0.000000213 -0.000000542 -0.000000432 21 6 -0.000000223 -0.000000813 -0.000000332 22 6 -0.000000307 -0.000001017 -0.000000441 23 6 -0.000000284 -0.000001033 -0.000000556 24 6 -0.000000275 -0.000000824 -0.000000537 25 6 -0.000000257 -0.000000554 -0.000000478 26 6 0.000000188 0.000000462 0.000000259 27 6 0.000000074 0.000000522 0.000000185 28 6 0.000000130 0.000000808 0.000000136 29 6 0.000000208 0.000000948 0.000000407 30 6 0.000000229 0.000000932 0.000000447 31 6 0.000000183 0.000000740 0.000000250 32 1 0.000000308 -0.000000458 0.000000626 33 1 0.000000367 0.000000313 0.000000756 34 1 0.000000052 -0.000000085 -0.000000177 35 1 0.000000089 0.000000413 0.000000100 36 1 -0.000000191 -0.000000333 -0.000000258 37 1 -0.000000194 -0.000000783 -0.000000322 38 1 -0.000000300 -0.000001184 -0.000000508 39 1 -0.000000349 -0.000000796 -0.000000618 40 1 -0.000000230 -0.000000384 -0.000000447 41 1 0.000000060 0.000000358 0.000000073 42 1 0.000000251 0.000001144 0.000000416 43 1 0.000000319 0.000001078 0.000000511 44 1 0.000000277 0.000000198 0.000000537 45 1 0.000000163 -0.000000038 0.000000256 46 1 -0.000000155 0.000000387 -0.000000363 47 1 -0.000000148 0.000000548 -0.000000392 48 1 -0.000000080 0.000000698 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001472 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000050 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -7.28D-12 DEPred=-8.48D-12 R= 8.58D-01 Trust test= 8.58D-01 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.71889227D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 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1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.808182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964722 7.977460 6.695196 2 9 0 -2.003127 10.812775 2.790485 3 9 0 2.382337 9.359614 -0.049468 4 8 0 1.084524 8.430851 4.470816 5 7 0 1.112615 11.208232 5.094553 6 7 0 2.114125 10.936095 5.958482 7 7 0 2.699037 12.629217 4.575609 8 7 0 -0.487530 7.380559 6.491536 9 7 0 3.764029 4.202912 11.977354 10 6 0 3.038413 11.812925 5.606696 11 6 0 1.479358 12.215161 4.279703 12 6 0 -0.110888 10.438686 5.110349 13 6 0 -0.054234 9.196518 4.177881 14 6 0 -1.351270 8.341295 4.376552 15 6 0 -1.364435 7.115305 3.453920 16 6 0 -1.472847 7.893718 5.807506 17 6 0 -2.182970 7.278222 8.052156 18 6 0 -0.862871 7.032148 7.771470 19 6 0 2.980640 4.685586 11.266068 20 6 0 0.124824 6.437176 8.682565 21 6 0 -0.109516 6.367897 10.064135 22 6 0 0.820632 5.792456 10.914126 23 6 0 2.016766 5.277915 10.392550 24 6 0 2.266462 5.349266 9.015130 25 6 0 1.326685 5.924086 8.173674 26 6 0 0.066392 9.648061 2.726280 27 6 0 1.183169 9.291828 1.968386 28 6 0 1.294978 9.718860 0.653795 29 6 0 0.327568 10.500707 0.041346 30 6 0 -0.791195 10.863463 0.784798 31 6 0 -0.900686 10.436258 2.098350 32 1 0 3.989779 11.868468 6.118714 33 1 0 0.834740 12.611516 3.507630 34 1 0 0.911035 7.992839 5.326937 35 1 0 -2.211548 8.973728 4.140463 36 1 0 -2.733155 7.070295 8.958602 37 1 0 -1.019390 6.782801 10.485356 38 1 0 0.631888 5.746169 11.981245 39 1 0 3.191853 4.952023 8.611901 40 1 0 1.515550 5.972970 7.107179 41 1 0 1.958833 8.682241 2.414588 42 1 0 0.449154 10.815770 -0.988876 43 1 0 -1.580372 11.473015 0.358545 44 1 0 -0.939874 11.090005 4.828561 45 1 0 -0.258180 10.114522 6.141991 46 1 0 -0.481617 6.497545 3.633671 47 1 0 -2.257029 6.511272 3.636144 48 1 0 -1.367289 7.422577 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920411 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793735 0.000000 5 N 5.442850 3.895248 5.611643 2.846696 0.000000 6 N 5.923762 5.196458 6.217129 3.090222 1.350354 7 N 7.629525 5.347567 5.672912 4.499323 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377568 9 N 9.350106 12.702320 13.158461 9.022379 10.172387 10 C 7.206473 5.860756 6.200109 4.067718 2.082461 11 C 6.598679 4.038831 5.264147 3.809649 1.346250 12 C 4.088245 3.016998 5.831319 2.422687 1.445478 13 C 4.036573 2.887099 4.882003 1.403149 2.499763 14 C 2.848107 3.008113 5.879324 2.439262 3.847802 15 C 3.716194 3.810428 5.599014 2.960091 5.057618 16 C 1.738016 4.231372 7.163480 2.935199 4.263673 17 C 1.715054 6.341182 9.529456 4.983078 5.920580 18 C 2.543572 6.356377 8.781546 4.079587 5.339298 19 C 8.190032 11.585158 12.257482 7.987347 9.171806 20 C 3.983391 7.641378 9.480792 4.757582 6.050829 21 C 4.700281 8.732049 10.837189 6.080027 7.044089 22 C 6.074745 9.958452 11.634601 6.967568 7.955081 23 C 6.765589 10.226711 11.217382 6.773257 8.003432 24 C 6.297204 9.318021 9.912782 5.616398 7.143512 25 C 4.981808 7.997853 8.974258 4.478132 6.119559 26 C 5.266009 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648239 3.667492 28 C 7.594475 4.079165 1.343870 4.033970 4.687410 29 C 7.840897 3.617635 2.352110 4.947473 5.162537 30 C 6.927195 2.343956 3.609552 4.798193 4.724124 31 C 5.606864 1.355062 4.068234 3.686640 3.691417 32 H 7.989828 6.935886 6.850159 4.793045 3.124563 33 H 6.787560 3.435586 5.061904 4.297451 2.136527 34 H 4.110214 4.783092 5.739211 0.977188 3.230075 35 H 2.843674 2.290846 6.229624 3.356775 4.117444 36 H 2.449403 7.251535 10.609174 6.046983 6.844219 37 H 4.424573 8.741824 11.366364 6.581581 7.293192 38 H 6.771749 10.820530 12.683025 7.988676 8.802940 39 H 7.122530 9.758336 9.751999 5.804452 7.472290 40 H 4.925499 7.378255 7.964814 3.630064 5.623253 41 H 6.562142 4.514155 2.590321 2.248486 3.778747 42 H 8.874431 4.505248 2.596166 5.991642 6.132073 43 H 7.368071 2.555185 4.509546 5.767774 5.454545 44 H 4.155993 2.315408 6.150325 3.361141 2.073026 45 H 3.492626 3.842524 6.773211 2.725881 2.042647 46 H 4.210569 4.652651 5.473498 2.625125 5.183273 47 H 3.465305 4.391188 6.574231 3.943024 5.961786 48 H 4.611165 3.470749 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180673 11.265995 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951085 0.000000 11 C 2.203915 1.321597 5.668707 11.343266 2.086470 12 C 2.432576 3.602784 3.376637 10.052642 3.471741 13 C 3.301280 4.418383 2.972954 10.017336 4.295528 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940693 3.172764 10.364946 6.788751 16 C 4.705870 6.430173 1.304637 8.894602 5.979295 17 C 6.019014 8.034520 2.306626 7.760896 7.335301 18 C 5.233567 7.363959 1.378587 6.863107 6.539272 19 C 8.245616 10.389553 6.487468 1.163013 9.101142 20 C 5.623007 7.863525 2.462836 5.393642 6.844607 21 C 6.532182 8.787264 3.732538 4.832382 7.708862 22 C 7.258688 9.510337 4.877773 3.510083 8.326669 23 C 7.189258 9.399145 5.090238 2.592327 8.164222 24 C 6.370161 8.537807 4.251958 3.511639 7.347939 25 C 5.536006 7.732283 2.870937 4.834363 6.648143 26 C 4.037248 4.386129 4.430073 11.353614 4.670797 27 C 4.414879 4.498181 5.186817 11.521169 4.799495 28 C 5.503850 5.081553 6.536376 12.835298 5.652955 29 C 6.196277 5.542017 7.211425 13.926226 6.328010 30 C 5.934068 5.447004 6.692510 13.798055 6.230415 31 C 4.923367 4.889160 5.367316 12.578112 5.451624 32 H 2.100731 2.150797 6.350324 9.650667 1.081825 33 H 3.232730 2.148603 6.165631 12.289084 3.146427 34 H 3.241763 5.025678 1.920199 8.168915 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887761 8.923057 3.350449 7.716745 8.187723 37 H 6.896474 9.106723 4.073180 5.635865 8.097484 38 H 8.087399 10.319540 5.836201 3.491699 9.123145 39 H 6.634097 8.687567 4.891993 3.494971 7.491780 40 H 5.129366 7.219079 2.524411 5.648661 6.218973 41 H 4.202756 4.560321 4.929561 10.713058 4.599590 42 H 7.145096 6.270092 8.284601 14.927874 7.155428 43 H 6.730296 6.118314 7.453595 14.711007 6.999414 44 H 3.259957 3.959145 4.090243 10.984716 4.117629 45 H 2.517238 4.185974 2.765744 9.229125 3.746817 46 H 5.642991 6.971456 2.991177 9.638874 6.673582 47 H 6.639225 7.929340 3.469878 10.543124 7.748052 48 H 6.090165 6.953727 4.180074 11.327876 6.995303 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212310 4.789184 4.818857 3.915598 4.673362 18 C 6.673987 4.387658 4.272268 3.671221 4.347381 19 C 10.380638 8.974886 8.933161 8.921608 9.263523 20 C 7.389524 5.369206 5.285661 4.934194 5.478730 21 C 8.377033 6.411811 6.530861 6.146938 6.769666 22 C 9.257464 7.492597 7.598028 7.345312 7.885374 23 C 9.261808 7.685188 7.633257 7.544547 7.934300 24 C 8.377608 6.841147 6.601966 6.599744 6.872362 25 C 7.400266 5.642002 5.346224 5.237602 5.562122 26 C 3.316565 2.517995 1.524987 2.537874 2.998596 27 C 3.738421 3.586334 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809513 4.770664 4.657433 29 C 4.714832 5.088308 4.354032 5.125970 5.096026 30 C 4.381422 4.399278 3.851600 4.424445 4.636972 31 C 3.686111 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639456 33 H 1.081077 2.860789 3.591897 4.875290 5.920101 34 H 4.387219 2.659587 1.923777 2.478443 3.075065 35 H 4.914170 2.738531 2.169111 1.093521 2.154688 36 H 8.130622 5.747294 5.878158 4.951790 5.672472 37 H 8.617681 6.563656 6.822156 6.313203 7.047745 38 H 10.093553 8.353481 8.559683 8.276409 8.864261 39 H 8.628659 7.298797 6.943584 7.075685 7.214175 40 H 6.852801 5.155118 4.629932 4.613452 4.790150 41 H 4.023690 3.825698 2.725090 3.862943 3.818325 42 H 5.547751 6.136480 5.437900 6.176761 6.059784 43 H 5.028738 5.080242 4.700943 5.099465 5.349544 44 H 2.723950 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944252 3.764506 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297912 6.766870 27 C 4.873189 7.238629 6.555014 10.530682 7.372200 28 C 6.128028 8.531622 7.907972 11.865734 8.752135 29 C 6.579246 8.992234 8.555867 12.916997 9.551128 30 C 5.874660 8.222255 7.968544 12.737736 9.099771 31 C 4.533179 6.860412 6.616168 11.497042 7.771501 32 H 6.762822 7.931669 7.047680 8.894234 7.142138 33 H 5.733411 7.629110 7.224373 11.296842 8.087423 34 H 2.433858 4.184538 3.169449 7.105946 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829291 2.742230 2.729808 4.583454 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883302 4.634008 2.675855 3.408422 40 H 3.782715 4.034317 2.687010 4.593496 2.152080 41 H 4.889794 7.134982 6.275428 9.765554 6.905899 42 H 7.643512 10.058955 9.632282 13.934534 10.621396 43 H 6.520284 8.783567 8.671076 13.632538 9.877078 44 H 3.385062 5.144564 5.013267 9.890830 6.134798 45 H 2.553285 3.924047 3.538627 8.137534 4.485987 46 H 2.767200 4.798653 4.189574 8.574608 5.085543 47 H 2.690895 4.482729 4.394987 9.433030 5.580778 48 H 3.436289 5.707284 5.403942 10.242495 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039561 9.081597 9.037358 7.929034 6.717919 27 C 8.704111 9.612664 9.368721 8.147019 7.061719 28 C 10.087421 10.996184 10.727830 9.484147 8.423176 29 C 10.850228 11.858671 11.716585 10.527366 9.385012 30 C 10.333484 11.441870 11.462630 10.367931 9.136648 31 C 8.979490 10.111664 10.193811 9.151511 7.888627 32 H 7.913712 8.364053 8.099002 7.338871 6.830124 33 H 9.102866 10.067570 10.128229 9.226194 8.169192 34 H 5.111067 6.005543 5.852682 4.735866 3.543503 35 H 6.804321 8.074474 8.403943 7.546633 6.171402 36 H 2.932414 4.252806 5.275471 5.287845 4.290946 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255291 9.049227 8.674138 7.400710 6.416704 42 H 11.927478 12.924904 12.753906 11.544064 10.423577 43 H 11.064543 12.225133 12.328825 11.279844 10.015879 44 H 7.099228 8.258179 8.572053 7.795128 6.558490 45 H 5.426095 6.528198 6.829011 6.110352 4.919277 46 H 6.442526 7.429538 7.308342 6.150657 4.920410 47 H 6.778749 7.934591 8.089223 7.123603 5.811796 48 H 7.832752 8.935565 8.935742 7.822566 6.540416 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633946 6.461277 7.226130 7.233146 33 H 3.159578 3.675732 4.089456 4.089970 3.621211 34 H 3.196342 3.611273 4.996481 5.879397 5.636408 35 H 2.764715 4.042673 5.000780 5.057819 4.104752 36 H 7.302341 8.314801 9.602633 10.032606 9.217939 37 H 8.342177 9.147965 10.518381 11.167563 10.526382 38 H 10.059768 10.636398 12.022192 12.855327 12.392429 39 H 8.152412 8.185659 9.468491 10.604076 10.586469 40 H 5.899036 6.126376 7.465019 8.475712 8.319284 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990156 4.929834 4.987093 4.052831 45 H 3.462661 4.491469 5.717442 6.140855 5.435489 46 H 3.324067 3.654135 4.734218 5.439198 5.222370 47 H 4.008190 4.727354 5.639130 5.959723 5.405590 48 H 2.666691 3.192152 3.927896 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012591 4.964663 0.000000 35 H 2.833298 7.123864 4.786841 3.481435 0.000000 36 H 7.858162 8.734143 8.552666 5.226873 5.206687 37 H 9.148974 8.367995 9.279030 5.639151 6.817556 38 H 11.046146 9.117414 10.907626 7.028888 8.943161 39 H 9.447331 7.395260 9.501442 5.023911 8.084838 40 H 7.130743 6.469603 7.582252 2.759451 5.630027 41 H 3.369485 5.291250 4.230547 3.170951 4.522796 42 H 3.390732 8.010121 4.857154 6.933381 6.064864 43 H 2.136296 8.022625 4.128642 6.557717 4.576868 44 H 2.807663 5.154801 2.684978 3.642345 2.563057 45 H 4.106990 4.595870 3.790688 2.555956 3.020459 46 H 4.248092 7.417252 6.255344 2.653777 3.062839 47 H 4.428317 8.595657 6.840215 3.884644 2.513980 48 H 3.064998 7.890090 5.743617 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313142 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305411 0.000000 40 H 4.762708 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809937 10.094664 7.337681 5.436640 42 H 11.095404 12.250693 13.926891 11.579329 9.493999 43 H 9.730047 11.174306 13.144505 11.550557 9.240091 44 H 6.035823 7.110392 9.065755 8.310214 6.115983 45 H 4.829712 5.526720 7.346538 6.682408 4.607619 46 H 5.809678 6.878675 8.454967 6.376974 4.040929 47 H 5.372873 6.965428 8.864082 7.541866 5.154630 48 H 6.703386 8.112803 9.925002 8.087721 5.702607 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987251 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494975 6.393852 6.057146 4.767436 4.407280 47 H 4.896815 6.873350 5.984932 4.911370 4.822663 48 H 3.556673 5.131637 4.543202 4.416432 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499387534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000006 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 3052 2483. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 0.000000096 -0.000000101 2 9 0.000000277 0.000000633 0.000000442 3 9 0.000000114 0.000000807 0.000000141 4 8 0.000000036 0.000000060 0.000000014 5 7 0.000000209 0.000000063 0.000000413 6 7 0.000000323 -0.000000312 0.000000547 7 7 0.000000263 -0.000000102 0.000000761 8 7 -0.000000071 -0.000000136 -0.000000070 9 7 -0.000000474 -0.000001465 -0.000000781 10 6 0.000000263 -0.000000226 0.000000565 11 6 0.000000471 0.000000177 0.000000645 12 6 0.000000116 -0.000000027 0.000000329 13 6 0.000000155 0.000000278 0.000000088 14 6 0.000000064 0.000000316 -0.000000103 15 6 -0.000000098 0.000000492 -0.000000302 16 6 -0.000000047 0.000000170 -0.000000115 17 6 -0.000000051 -0.000000229 -0.000000238 18 6 -0.000000200 -0.000000354 -0.000000252 19 6 -0.000000214 -0.000001343 -0.000000518 20 6 -0.000000213 -0.000000555 -0.000000355 21 6 -0.000000228 -0.000000748 -0.000000482 22 6 -0.000000369 -0.000000962 -0.000000486 23 6 -0.000000386 -0.000001011 -0.000000607 24 6 -0.000000325 -0.000000784 -0.000000678 25 6 -0.000000296 -0.000000562 -0.000000430 26 6 0.000000077 0.000000548 0.000000113 27 6 0.000000097 0.000000576 0.000000115 28 6 0.000000153 0.000000735 0.000000310 29 6 0.000000238 0.000000977 0.000000288 30 6 0.000000228 0.000000946 0.000000392 31 6 0.000000171 0.000000688 0.000000440 32 1 0.000000269 -0.000000439 0.000000623 33 1 0.000000388 0.000000289 0.000000736 34 1 -0.000000141 0.000000022 -0.000000013 35 1 0.000000018 0.000000512 0.000000034 36 1 -0.000000126 -0.000000361 -0.000000317 37 1 -0.000000175 -0.000000777 -0.000000316 38 1 -0.000000280 -0.000001198 -0.000000460 39 1 -0.000000314 -0.000000848 -0.000000613 40 1 -0.000000237 -0.000000422 -0.000000437 41 1 0.000000005 0.000000440 0.000000008 42 1 0.000000248 0.000001143 0.000000395 43 1 0.000000279 0.000001086 0.000000507 44 1 0.000000193 0.000000251 0.000000387 45 1 0.000000116 -0.000000103 0.000000312 46 1 -0.000000173 0.000000407 -0.000000369 47 1 -0.000000180 0.000000560 -0.000000365 48 1 -0.000000073 0.000000693 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001465 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000052 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 1.82D-11 DEPred=-5.81D-12 R=-3.13D+00 Trust test=-3.13D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.76368162D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 -0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 -0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26630 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56633 -0.00000 0.00000 -0.00000 -0.00000 -1.56633 D15 2.57044 -0.00000 0.00000 -0.00000 -0.00000 2.57043 D16 0.53113 -0.00000 0.00000 -0.00000 -0.00000 0.53113 D17 1.54006 -0.00000 0.00000 -0.00000 -0.00000 1.54006 D18 -0.60637 0.00000 0.00000 0.00000 0.00000 -0.60637 D19 -2.64567 -0.00000 0.00000 -0.00000 -0.00000 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 0.00000 0.00000 -0.00000 -0.00000 0.91814 D31 3.03379 0.00000 0.00000 -0.00000 -0.00000 3.03379 D32 -1.13545 -0.00000 0.00000 -0.00000 -0.00000 -1.13545 D33 3.04831 0.00000 0.00000 -0.00000 -0.00000 3.04830 D34 -1.11923 0.00000 0.00000 -0.00000 -0.00000 -1.11923 D35 0.99472 -0.00000 0.00000 -0.00001 -0.00001 0.99471 D36 -1.14767 0.00000 0.00000 -0.00000 -0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 -0.00000 -0.00000 0.96798 D38 3.08193 -0.00000 0.00000 -0.00001 -0.00001 3.08192 D39 -1.05376 -0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 0.00000 0.00000 0.00000 0.00000 1.01135 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11130 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 -0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80829 D65 -1.77116 -0.00000 0.00000 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0.00000 0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.088816D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964714 7.977475 6.695200 2 9 0 -2.003131 10.812763 2.790481 3 9 0 2.382341 9.359622 -0.049470 4 8 0 1.084530 8.430859 4.470821 5 7 0 1.112608 11.208241 5.094551 6 7 0 2.114115 10.936111 5.958488 7 7 0 2.699028 12.629230 4.575611 8 7 0 -0.487525 7.380560 6.491538 9 7 0 3.764017 4.202880 11.977349 10 6 0 3.038401 11.812944 5.606704 11 6 0 1.479353 12.215169 4.279700 12 6 0 -0.110892 10.438691 5.110344 13 6 0 -0.054230 9.196521 4.177880 14 6 0 -1.351264 8.341294 4.376553 15 6 0 -1.364422 7.115300 3.453925 16 6 0 -1.472840 7.893723 5.807508 17 6 0 -2.182963 7.278236 8.052161 18 6 0 -0.862866 7.032154 7.771473 19 6 0 2.980632 4.685561 11.266065 20 6 0 0.124827 6.437176 8.682567 21 6 0 -0.109506 6.367913 10.064139 22 6 0 0.820640 5.792464 10.914129 23 6 0 2.016762 5.277900 10.392549 24 6 0 2.266449 5.349235 9.015126 25 6 0 1.326676 5.924063 8.173671 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183173 9.291834 1.968385 28 6 0 1.294980 9.718863 0.653793 29 6 0 0.327564 10.500703 0.041343 30 6 0 -0.791200 10.863453 0.784793 31 6 0 -0.900689 10.436251 2.098346 32 1 0 3.989763 11.868493 6.118728 33 1 0 0.834738 12.611518 3.507620 34 1 0 0.911039 7.992850 5.326942 35 1 0 -2.211543 8.973723 4.140459 36 1 0 -2.733148 7.070312 8.958608 37 1 0 -1.019369 6.782835 10.485362 38 1 0 0.631902 5.746190 11.981249 39 1 0 3.191831 4.951973 8.611894 40 1 0 1.515534 5.972935 7.107174 41 1 0 1.958841 8.682252 2.414588 42 1 0 0.449149 10.815764 -0.988881 43 1 0 -1.580382 11.473000 0.358540 44 1 0 -0.939878 11.090007 4.828549 45 1 0 -0.258189 10.114531 6.141986 46 1 0 -0.481603 6.497544 3.633680 47 1 0 -2.257015 6.511265 3.636150 48 1 0 -1.367275 7.422568 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920400 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642176 4.246252 4.793739 0.000000 5 N 5.442838 3.895250 5.611645 2.846696 0.000000 6 N 5.923746 5.196459 6.217139 3.090224 1.350354 7 N 7.629512 5.347573 5.672918 4.499323 2.192085 8 N 2.556217 5.270189 7.411990 2.767270 4.377572 9 N 9.350106 12.702327 13.158472 9.022385 10.172412 10 C 7.206458 5.860760 6.200121 4.067719 2.082461 11 C 6.598668 4.038837 5.264147 3.809647 1.346250 12 C 4.088234 3.016995 5.831318 2.422687 1.445479 13 C 4.036569 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008108 5.879326 2.439262 3.847801 15 C 3.716200 3.810425 5.599017 2.960091 5.057618 16 C 1.738016 4.231366 7.163482 2.935199 4.263670 17 C 1.715054 6.341174 9.529459 4.983076 5.920573 18 C 2.543572 6.356374 8.781550 4.079587 5.339298 19 C 8.190032 11.585163 12.257492 7.987353 9.171829 20 C 3.983391 7.641377 9.480798 4.757584 6.050837 21 C 4.700281 8.732044 10.837190 6.080023 7.044085 22 C 6.074745 9.958450 11.634604 6.967567 7.955084 23 C 6.765588 10.226714 11.217391 6.773262 8.003450 24 C 6.297202 9.318028 9.912796 5.616409 7.143543 25 C 4.981807 7.997858 8.974271 4.478143 6.119587 26 C 5.266006 2.375623 3.626511 2.358307 3.022821 27 C 6.424585 3.625135 2.348262 2.648243 3.667494 28 C 7.594473 4.079165 1.343870 4.033974 4.687413 29 C 7.840893 3.617636 2.352110 4.947477 5.162540 30 C 6.927189 2.343956 3.609552 4.798195 4.724127 31 C 5.606857 1.355062 4.068234 3.686641 3.691419 32 H 7.989811 6.935890 6.850175 4.793047 3.124562 33 H 6.787551 3.435594 5.061896 4.297447 2.136527 34 H 4.110210 4.783088 5.739216 0.977188 3.230073 35 H 2.843673 2.290840 6.229623 3.356775 4.117444 36 H 2.449404 7.251527 10.609176 6.046981 6.844211 37 H 4.424574 8.741813 11.366360 6.581572 7.293174 38 H 6.771750 10.820526 12.683025 7.988671 8.802937 39 H 7.122529 9.758347 9.752019 5.804469 7.472333 40 H 4.925497 7.378264 7.964833 3.630085 5.623294 41 H 6.562145 4.514155 2.590321 2.248491 3.778747 42 H 8.874427 4.505248 2.596165 5.991646 6.132076 43 H 7.368063 2.555185 4.509546 5.767775 5.454548 44 H 4.155984 2.315402 6.150320 3.361140 2.073026 45 H 3.492611 3.842517 6.773213 2.725883 2.042647 46 H 4.210575 4.652650 5.473505 2.625125 5.183273 47 H 3.465314 4.391184 6.574234 3.943025 5.961785 48 H 4.611171 3.470748 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432219 0.000000 9 N 9.180702 11.266025 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951117 0.000000 11 C 2.203915 1.321597 5.668711 11.343292 2.086470 12 C 2.432577 3.602784 3.376643 10.052663 3.471741 13 C 3.301281 4.418383 2.972957 10.017345 4.295529 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742095 6.940694 3.172759 10.364933 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.019003 8.034511 2.306626 7.760895 7.335290 18 C 5.233565 7.363958 1.378586 6.863107 6.539270 19 C 8.245642 10.389579 6.487468 1.163013 9.101170 20 C 5.623014 7.863532 2.462835 5.393642 6.844613 21 C 6.532173 8.787257 3.732537 4.832383 7.708852 22 C 7.258688 9.510337 4.877772 3.510084 8.326668 23 C 7.189279 9.399165 5.090238 2.592328 8.164243 24 C 6.370198 8.537842 4.251959 3.511639 7.347978 25 C 5.536039 7.732312 2.870938 4.834363 6.648176 26 C 4.037253 4.386134 4.430076 11.353622 4.670802 27 C 4.414886 4.498184 5.186821 11.521179 4.799503 28 C 5.503859 5.081560 6.536379 12.835309 5.652965 29 C 6.196285 5.542027 7.211427 13.926236 6.328021 30 C 5.934075 5.447014 6.692510 13.798063 6.230425 31 C 4.923372 4.889168 5.367316 12.578120 5.451631 32 H 2.100731 2.150797 6.350326 9.650701 1.081825 33 H 3.232730 2.148603 6.165635 12.289108 3.146427 34 H 3.241763 5.025677 1.920199 8.168921 4.381444 35 H 5.086011 6.137247 3.322345 10.949206 6.145971 36 H 6.887748 8.923047 3.350449 7.716743 8.187709 37 H 6.896450 9.106699 4.073177 5.635866 8.097456 38 H 8.087391 10.319532 5.836199 3.491699 9.123134 39 H 6.634150 8.687618 4.891995 3.494971 7.491838 40 H 5.129415 7.219123 2.524413 5.648662 6.219023 41 H 4.202763 4.560322 4.929567 10.713069 4.599596 42 H 7.145105 6.270103 8.284603 14.927884 7.155441 43 H 6.730302 6.118326 7.453594 14.711016 6.999424 44 H 3.259957 3.959145 4.090251 10.984740 4.117629 45 H 2.517239 4.185974 2.765750 9.229150 3.746817 46 H 5.642992 6.971458 2.991171 9.638858 6.673584 47 H 6.639224 7.929341 3.469872 10.543106 7.748052 48 H 6.090167 6.953730 4.180070 11.327864 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452022 2.969479 2.522980 1.504239 2.481340 17 C 7.212304 4.789180 4.818856 3.915598 4.673363 18 C 6.673988 4.387661 4.272270 3.671221 4.347377 19 C 10.380661 8.974906 8.933170 8.921607 9.263512 20 C 7.389532 5.369215 5.285665 4.934194 5.478723 21 C 8.377028 6.411811 6.530859 6.146937 6.769662 22 C 9.257467 7.492603 7.598029 7.345311 7.885368 23 C 9.261827 7.685205 7.633264 7.544547 7.934289 24 C 8.377639 6.841172 6.601978 6.599744 6.872348 25 C 7.400293 5.642025 5.346236 5.237602 5.562109 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738420 3.586334 2.534190 3.623005 3.665293 28 C 4.405989 4.728157 3.809514 4.770665 4.657435 29 C 4.714836 5.088306 4.354032 5.125969 5.096027 30 C 4.381428 4.399276 3.851600 4.424443 4.636971 31 C 3.686116 3.113826 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221130 6.633466 7.639458 33 H 1.081077 2.860789 3.591895 4.875291 5.920101 34 H 4.387217 2.659586 1.923776 2.478441 3.075063 35 H 4.914171 2.738530 2.169110 1.093521 2.154688 36 H 8.130614 5.747290 5.878156 4.951790 5.672474 37 H 8.617663 6.563645 6.822149 6.313201 7.047745 38 H 10.093549 8.353482 8.559681 8.276408 8.864256 39 H 8.628703 7.298830 6.943601 7.075685 7.214158 40 H 6.852839 5.155150 4.629950 4.613453 4.790133 41 H 4.023686 3.825699 2.725092 3.862946 3.818330 42 H 5.547756 6.136479 5.437900 6.176760 6.059786 43 H 5.028746 5.080240 4.700942 5.099462 5.349542 44 H 2.723950 1.091256 2.189299 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730556 4.176699 46 H 6.078974 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248256 5.758514 10.297920 6.766874 27 C 4.873191 7.238631 6.555017 10.530691 7.372205 28 C 6.128029 8.531623 7.907975 11.865743 8.752139 29 C 6.579245 8.992233 8.555867 12.917005 9.551131 30 C 5.874657 8.222251 7.968543 12.737744 9.099773 31 C 4.533176 6.860408 6.616167 11.497049 7.771502 32 H 6.762817 7.931656 7.047677 8.894264 7.142143 33 H 5.733410 7.629106 7.224375 11.296863 8.087431 34 H 2.433855 4.184536 3.169448 7.105952 3.781331 35 H 2.119229 4.263437 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829289 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070342 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889798 7.134986 6.275433 9.765564 6.905906 42 H 7.643511 10.058954 9.632283 13.934543 10.621399 43 H 6.520280 8.783562 8.671074 13.632545 9.877079 44 H 3.385062 5.144563 5.013273 9.890852 6.134810 45 H 2.553281 3.924040 3.538630 8.137558 4.485999 46 H 2.767200 4.798654 4.189570 8.574593 5.085534 47 H 2.690895 4.482732 4.394983 9.433014 5.580770 48 H 3.436289 5.707285 5.403939 10.242484 6.526969 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039559 9.081598 9.037364 7.929045 6.717929 27 C 8.704111 9.612666 9.368728 8.147031 7.061731 28 C 10.087420 10.996185 10.727837 9.484160 8.423187 29 C 10.850227 11.858672 11.716592 10.527377 9.385021 30 C 10.333481 11.441870 11.462636 10.367941 9.136657 31 C 8.979487 10.111664 10.193817 9.151521 7.888635 32 H 7.913700 8.364050 8.099025 7.338914 6.830159 33 H 9.102864 10.067574 10.128246 9.226222 8.169216 34 H 5.111062 6.005541 5.852687 4.735877 3.543515 35 H 6.804321 8.074474 8.403945 7.546635 6.171404 36 H 2.932416 4.252806 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410170 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255292 9.049230 8.674147 7.400724 6.416719 42 H 11.927477 12.924905 12.753913 11.544075 10.423586 43 H 11.064540 12.225132 12.328830 11.279853 10.015886 44 H 7.099232 8.258188 8.572072 7.795154 6.558513 45 H 5.426097 6.528206 6.829032 6.110382 4.919305 46 H 6.442519 7.429529 7.308328 6.150639 4.920393 47 H 6.778745 7.934583 8.089208 7.123582 5.811777 48 H 7.832748 8.935559 8.935731 7.822552 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641973 5.633956 6.461291 7.226144 7.233158 33 H 3.159577 3.675725 4.089450 4.089969 3.621214 34 H 3.196343 3.611277 4.996485 5.879399 5.636409 35 H 2.764714 4.042673 5.000778 5.057815 4.104747 36 H 7.302339 8.314802 9.602634 10.032605 9.217935 37 H 8.342170 9.147960 10.518376 11.167557 10.526374 38 H 10.059767 10.636397 12.022191 12.855326 12.392427 39 H 8.152428 8.185677 9.468509 10.604093 10.586484 40 H 5.899052 6.126394 7.465035 8.475726 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987087 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654140 4.734223 5.439202 5.222372 47 H 4.008190 4.727356 5.639132 5.959724 5.405589 48 H 2.666692 3.192153 3.927898 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490863 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012591 4.964660 0.000000 35 H 2.833294 7.123864 4.786843 3.481433 0.000000 36 H 7.858157 8.734128 8.552662 5.226870 5.206687 37 H 9.148966 8.367964 9.279016 5.639141 6.817555 38 H 11.046144 9.117400 10.907624 7.028883 8.943162 39 H 9.447345 7.395324 9.501480 5.023928 8.084841 40 H 7.130756 6.469656 7.582286 2.759474 5.630029 41 H 3.369485 5.291259 4.230538 3.170957 4.522797 42 H 3.390732 8.010137 4.857153 6.933384 6.064860 43 H 2.136296 8.022636 4.128648 6.557717 4.576863 44 H 2.807657 5.154800 2.684979 3.642345 2.563056 45 H 4.106986 4.595870 3.790689 2.555958 3.020455 46 H 4.248093 7.417255 6.255343 2.653776 3.062839 47 H 4.428315 8.595657 6.840215 3.884642 2.513980 48 H 3.064998 7.890094 5.743618 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313149 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305412 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212022 8.809933 10.094664 7.337701 5.436661 42 H 11.095402 12.250686 13.926890 11.579345 9.494013 43 H 9.730041 11.174297 13.144502 11.550570 9.240102 44 H 6.035822 7.110386 9.065760 8.310246 6.116013 45 H 4.829704 5.526708 7.346540 6.682446 4.607656 46 H 5.809679 6.878672 8.454959 6.376952 4.040907 47 H 5.372876 6.965431 8.864078 7.541840 5.154603 48 H 6.703388 8.112802 9.924998 8.087705 5.702592 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987244 4.531877 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494982 6.393856 6.057147 4.767436 4.407279 47 H 4.896820 6.873350 5.984929 4.911369 4.822660 48 H 3.556675 5.131637 4.543202 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722158 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495070906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000006 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 22. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2251 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 22. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3417 3303. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 0.000000048 -0.000000129 2 9 0.000000173 0.000000735 0.000000341 3 9 0.000000109 0.000000794 0.000000193 4 8 -0.000000043 0.000000174 -0.000000035 5 7 0.000000254 -0.000000054 0.000000561 6 7 0.000000094 -0.000000190 0.000000356 7 7 0.000000472 -0.000000010 0.000000736 8 7 -0.000000099 -0.000000104 -0.000000316 9 7 -0.000000390 -0.000001469 -0.000000714 10 6 0.000000323 -0.000000300 0.000000634 11 6 0.000000216 0.000000038 0.000000674 12 6 0.000000247 0.000000237 0.000000330 13 6 0.000000003 0.000000230 0.000000163 14 6 -0.000000080 0.000000351 0.000000002 15 6 -0.000000127 0.000000533 -0.000000227 16 6 -0.000000144 0.000000050 -0.000000145 17 6 -0.000000185 -0.000000246 -0.000000257 18 6 -0.000000108 -0.000000268 -0.000000284 19 6 -0.000000512 -0.000001222 -0.000000780 20 6 -0.000000203 -0.000000552 -0.000000414 21 6 -0.000000211 -0.000000820 -0.000000320 22 6 -0.000000226 -0.000001053 -0.000000465 23 6 -0.000000284 -0.000001033 -0.000000552 24 6 -0.000000283 -0.000000831 -0.000000455 25 6 -0.000000237 -0.000000565 -0.000000467 26 6 0.000000159 0.000000469 0.000000280 27 6 0.000000098 0.000000517 0.000000164 28 6 0.000000121 0.000000823 0.000000107 29 6 0.000000196 0.000000947 0.000000429 30 6 0.000000259 0.000000919 0.000000429 31 6 0.000000199 0.000000746 0.000000212 32 1 0.000000319 -0.000000450 0.000000628 33 1 0.000000364 0.000000323 0.000000739 34 1 0.000000038 -0.000000075 -0.000000168 35 1 0.000000085 0.000000417 0.000000094 36 1 -0.000000190 -0.000000336 -0.000000254 37 1 -0.000000202 -0.000000780 -0.000000320 38 1 -0.000000300 -0.000001184 -0.000000521 39 1 -0.000000360 -0.000000790 -0.000000615 40 1 -0.000000232 -0.000000383 -0.000000451 41 1 0.000000067 0.000000355 0.000000078 42 1 0.000000250 0.000001139 0.000000429 43 1 0.000000323 0.000001073 0.000000517 44 1 0.000000273 0.000000200 0.000000523 45 1 0.000000159 -0.000000042 0.000000246 46 1 -0.000000158 0.000000389 -0.000000364 47 1 -0.000000152 0.000000549 -0.000000392 48 1 -0.000000080 0.000000699 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001469 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000050 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -1.82D-11 DEPred=-6.09D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.59293463D-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= 2.25815737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 -0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26630 0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 -0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 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D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.749799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964722 7.977460 6.695196 2 9 0 -2.003127 10.812775 2.790485 3 9 0 2.382338 9.359614 -0.049468 4 8 0 1.084524 8.430851 4.470816 5 7 0 1.112614 11.208232 5.094553 6 7 0 2.114125 10.936095 5.958482 7 7 0 2.699037 12.629217 4.575609 8 7 0 -0.487530 7.380559 6.491536 9 7 0 3.764029 4.202912 11.977354 10 6 0 3.038412 11.812925 5.606696 11 6 0 1.479358 12.215162 4.279703 12 6 0 -0.110888 10.438686 5.110349 13 6 0 -0.054234 9.196518 4.177881 14 6 0 -1.351270 8.341295 4.376552 15 6 0 -1.364435 7.115304 3.453920 16 6 0 -1.472847 7.893718 5.807506 17 6 0 -2.182970 7.278223 8.052156 18 6 0 -0.862871 7.032148 7.771470 19 6 0 2.980640 4.685586 11.266068 20 6 0 0.124825 6.437176 8.682565 21 6 0 -0.109516 6.367898 10.064135 22 6 0 0.820633 5.792457 10.914127 23 6 0 2.016766 5.277915 10.392550 24 6 0 2.266461 5.349265 9.015130 25 6 0 1.326685 5.924085 8.173674 26 6 0 0.066392 9.648061 2.726280 27 6 0 1.183169 9.291828 1.968386 28 6 0 1.294978 9.718860 0.653795 29 6 0 0.327568 10.500707 0.041346 30 6 0 -0.791195 10.863463 0.784798 31 6 0 -0.900686 10.436258 2.098350 32 1 0 3.989778 11.868468 6.118714 33 1 0 0.834739 12.611517 3.507630 34 1 0 0.911035 7.992839 5.326937 35 1 0 -2.211548 8.973728 4.140463 36 1 0 -2.733155 7.070296 8.958602 37 1 0 -1.019389 6.782802 10.485357 38 1 0 0.631889 5.746171 11.981246 39 1 0 3.191852 4.952021 8.611901 40 1 0 1.515549 5.972969 7.107178 41 1 0 1.958833 8.682241 2.414588 42 1 0 0.449154 10.815770 -0.988876 43 1 0 -1.580372 11.473015 0.358545 44 1 0 -0.939874 11.090005 4.828561 45 1 0 -0.258180 10.114522 6.141991 46 1 0 -0.481616 6.497545 3.633671 47 1 0 -2.257029 6.511271 3.636144 48 1 0 -1.367288 7.422577 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920411 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793735 0.000000 5 N 5.442849 3.895248 5.611643 2.846696 0.000000 6 N 5.923761 5.196458 6.217129 3.090222 1.350354 7 N 7.629525 5.347567 5.672912 4.499323 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377568 9 N 9.350106 12.702320 13.158461 9.022379 10.172387 10 C 7.206472 5.860756 6.200109 4.067718 2.082461 11 C 6.598679 4.038831 5.264147 3.809649 1.346250 12 C 4.088244 3.016998 5.831319 2.422687 1.445478 13 C 4.036573 2.887099 4.882003 1.403149 2.499763 14 C 2.848107 3.008113 5.879324 2.439262 3.847802 15 C 3.716194 3.810428 5.599014 2.960091 5.057618 16 C 1.738015 4.231371 7.163480 2.935199 4.263673 17 C 1.715054 6.341182 9.529456 4.983078 5.920579 18 C 2.543572 6.356377 8.781546 4.079587 5.339297 19 C 8.190032 11.585158 12.257482 7.987347 9.171806 20 C 3.983391 7.641378 9.480792 4.757582 6.050829 21 C 4.700281 8.732049 10.837189 6.080026 7.044088 22 C 6.074745 9.958452 11.634601 6.967568 7.955080 23 C 6.765589 10.226711 11.217382 6.773257 8.003432 24 C 6.297204 9.318021 9.912783 5.616398 7.143513 25 C 4.981808 7.997853 8.974259 4.478132 6.119560 26 C 5.266009 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648239 3.667492 28 C 7.594474 4.079165 1.343870 4.033970 4.687410 29 C 7.840897 3.617635 2.352110 4.947473 5.162537 30 C 6.927195 2.343956 3.609552 4.798193 4.724124 31 C 5.606864 1.355062 4.068234 3.686640 3.691416 32 H 7.989827 6.935885 6.850159 4.793045 3.124563 33 H 6.787559 3.435586 5.061904 4.297451 2.136527 34 H 4.110214 4.783092 5.739211 0.977188 3.230075 35 H 2.843674 2.290846 6.229624 3.356775 4.117444 36 H 2.449403 7.251535 10.609174 6.046983 6.844219 37 H 4.424573 8.741823 11.366364 6.581581 7.293190 38 H 6.771749 10.820530 12.683025 7.988675 8.802939 39 H 7.122530 9.758336 9.752000 5.804453 7.472291 40 H 4.925499 7.378255 7.964815 3.630065 5.623255 41 H 6.562142 4.514155 2.590321 2.248486 3.778747 42 H 8.874430 4.505248 2.596166 5.991642 6.132073 43 H 7.368071 2.555185 4.509546 5.767774 5.454544 44 H 4.155992 2.315408 6.150325 3.361141 2.073026 45 H 3.492626 3.842524 6.773211 2.725881 2.042647 46 H 4.210570 4.652651 5.473498 2.625125 5.183273 47 H 3.465305 4.391189 6.574231 3.943024 5.961786 48 H 4.611166 3.470749 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180673 11.265996 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951086 0.000000 11 C 2.203915 1.321597 5.668707 11.343267 2.086470 12 C 2.432576 3.602784 3.376637 10.052642 3.471741 13 C 3.301279 4.418383 2.972954 10.017336 4.295527 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940693 3.172764 10.364946 6.788751 16 C 4.705870 6.430173 1.304637 8.894602 5.979295 17 C 6.019013 8.034520 2.306626 7.760896 7.335301 18 C 5.233567 7.363959 1.378587 6.863107 6.539272 19 C 8.245616 10.389554 6.487468 1.163013 9.101143 20 C 5.623007 7.863525 2.462835 5.393642 6.844607 21 C 6.532181 8.787263 3.732538 4.832382 7.708861 22 C 7.258687 9.510336 4.877773 3.510083 8.326668 23 C 7.189258 9.399146 5.090238 2.592327 8.164222 24 C 6.370162 8.537808 4.251958 3.511639 7.347940 25 C 5.536007 7.732283 2.870937 4.834363 6.648144 26 C 4.037248 4.386129 4.430073 11.353614 4.670797 27 C 4.414879 4.498181 5.186817 11.521170 4.799495 28 C 5.503850 5.081553 6.536376 12.835299 5.652955 29 C 6.196277 5.542017 7.211425 13.926226 6.328010 30 C 5.934068 5.447004 6.692510 13.798055 6.230415 31 C 4.923367 4.889160 5.367316 12.578112 5.451624 32 H 2.100731 2.150797 6.350324 9.650667 1.081825 33 H 3.232730 2.148604 6.165632 12.289084 3.146427 34 H 3.241763 5.025678 1.920198 8.168915 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887760 8.923057 3.350449 7.716745 8.187722 37 H 6.896473 9.106721 4.073179 5.635865 8.097482 38 H 8.087398 10.319538 5.836201 3.491699 9.123143 39 H 6.634099 8.687569 4.891993 3.494971 7.491782 40 H 5.129368 7.219081 2.524411 5.648661 6.218975 41 H 4.202756 4.560321 4.929561 10.713058 4.599590 42 H 7.145096 6.270092 8.284601 14.927874 7.155428 43 H 6.730296 6.118314 7.453595 14.711008 6.999414 44 H 3.259957 3.959145 4.090243 10.984716 4.117629 45 H 2.517238 4.185974 2.765744 9.229125 3.746817 46 H 5.642990 6.971456 2.991177 9.638874 6.673582 47 H 6.639225 7.929340 3.469877 10.543123 7.748052 48 H 6.090165 6.953727 4.180074 11.327876 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212310 4.789184 4.818857 3.915598 4.673362 18 C 6.673986 4.387658 4.272268 3.671221 4.347381 19 C 10.380639 8.974886 8.933161 8.921608 9.263523 20 C 7.389524 5.369206 5.285661 4.934194 5.478730 21 C 8.377032 6.411810 6.530860 6.146938 6.769666 22 C 9.257463 7.492597 7.598028 7.345312 7.885374 23 C 9.261808 7.685188 7.633257 7.544547 7.934300 24 C 8.377609 6.841148 6.601966 6.599744 6.872361 25 C 7.400267 5.642003 5.346224 5.237602 5.562122 26 C 3.316565 2.517995 1.524988 2.537874 2.998596 27 C 3.738421 3.586334 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809513 4.770664 4.657433 29 C 4.714832 5.088308 4.354032 5.125970 5.096026 30 C 4.381422 4.399278 3.851601 4.424445 4.636972 31 C 3.686110 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639456 33 H 1.081077 2.860789 3.591897 4.875290 5.920101 34 H 4.387219 2.659587 1.923777 2.478442 3.075065 35 H 4.914170 2.738531 2.169111 1.093521 2.154688 36 H 8.130621 5.747294 5.878158 4.951790 5.672472 37 H 8.617679 6.563655 6.822155 6.313203 7.047745 38 H 10.093552 8.353480 8.559683 8.276409 8.864261 39 H 8.628661 7.298798 6.943584 7.075685 7.214174 40 H 6.852802 5.155119 4.629933 4.613452 4.790150 41 H 4.023690 3.825698 2.725090 3.862943 3.818325 42 H 5.547751 6.136480 5.437900 6.176761 6.059784 43 H 5.028738 5.080242 4.700943 5.099465 5.349544 44 H 2.723950 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078973 4.224998 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764506 2.453008 2.425027 25 C 4.161200 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297912 6.766870 27 C 4.873189 7.238629 6.555014 10.530682 7.372200 28 C 6.128028 8.531622 7.907972 11.865735 8.752135 29 C 6.579246 8.992234 8.555867 12.916997 9.551128 30 C 5.874660 8.222255 7.968544 12.737736 9.099771 31 C 4.533179 6.860412 6.616168 11.497043 7.771501 32 H 6.762822 7.931669 7.047680 8.894235 7.142137 33 H 5.733411 7.629109 7.224373 11.296842 8.087423 34 H 2.433858 4.184538 3.169449 7.105946 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742230 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883302 4.634008 2.675855 3.408422 40 H 3.782716 4.034317 2.687010 4.593496 2.152080 41 H 4.889794 7.134982 6.275428 9.765554 6.905899 42 H 7.643512 10.058955 9.632282 13.934534 10.621396 43 H 6.520284 8.783567 8.671076 13.632538 9.877078 44 H 3.385061 5.144564 5.013267 9.890830 6.134798 45 H 2.553285 3.924046 3.538626 8.137534 4.485987 46 H 2.767200 4.798653 4.189575 8.574608 5.085543 47 H 2.690895 4.482729 4.394987 9.433030 5.580778 48 H 3.436289 5.707284 5.403942 10.242495 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039561 9.081597 9.037358 7.929034 6.717919 27 C 8.704111 9.612664 9.368721 8.147019 7.061720 28 C 10.087420 10.996183 10.727830 9.484148 8.423176 29 C 10.850228 11.858671 11.716585 10.527367 9.385012 30 C 10.333484 11.441870 11.462630 10.367931 9.136649 31 C 8.979490 10.111664 10.193811 9.151511 7.888628 32 H 7.913711 8.364052 8.099002 7.338872 6.830125 33 H 9.102865 10.067570 10.128229 9.226195 8.169193 34 H 5.111066 6.005542 5.852682 4.735866 3.543503 35 H 6.804320 8.074473 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275471 5.287845 4.290945 37 H 1.085100 2.133145 3.389916 3.874714 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674138 7.400710 6.416705 42 H 11.927478 12.924904 12.753906 11.544064 10.423577 43 H 11.064543 12.225132 12.328825 11.279845 10.015879 44 H 7.099227 8.258178 8.572053 7.795129 6.558490 45 H 5.426095 6.528197 6.829011 6.110353 4.919277 46 H 6.442526 7.429538 7.308342 6.150657 4.920410 47 H 6.778749 7.934591 8.089223 7.123602 5.811796 48 H 7.832752 8.935565 8.935741 7.822565 6.540416 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633946 6.461277 7.226130 7.233146 33 H 3.159578 3.675732 4.089456 4.089971 3.621211 34 H 3.196342 3.611273 4.996481 5.879397 5.636408 35 H 2.764715 4.042673 5.000780 5.057819 4.104752 36 H 7.302340 8.314801 9.602633 10.032606 9.217939 37 H 8.342176 9.147965 10.518381 11.167563 10.526381 38 H 10.059768 10.636398 12.022191 12.855327 12.392429 39 H 8.152413 8.185660 9.468492 10.604077 10.586470 40 H 5.899037 6.126377 7.465019 8.475712 8.319285 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990156 4.929835 4.987093 4.052832 45 H 3.462661 4.491469 5.717442 6.140855 5.435489 46 H 3.324067 3.654135 4.734218 5.439199 5.222370 47 H 4.008190 4.727354 5.639130 5.959723 5.405591 48 H 2.666691 3.192152 3.927896 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012591 4.964663 0.000000 35 H 2.833298 7.123864 4.786841 3.481435 0.000000 36 H 7.858161 8.734143 8.552666 5.226872 5.206687 37 H 9.148973 8.367993 9.279028 5.639150 6.817556 38 H 11.046146 9.117413 10.907625 7.028888 8.943161 39 H 9.447332 7.395262 9.501444 5.023912 8.084839 40 H 7.130744 6.469605 7.582254 2.759452 5.630027 41 H 3.369485 5.291250 4.230547 3.170952 4.522796 42 H 3.390732 8.010121 4.857154 6.933381 6.064864 43 H 2.136296 8.022625 4.128642 6.557717 4.576868 44 H 2.807663 5.154801 2.684978 3.642345 2.563057 45 H 4.106990 4.595870 3.790688 2.555956 3.020459 46 H 4.248092 7.417252 6.255344 2.653777 3.062839 47 H 4.428317 8.595656 6.840215 3.884644 2.513980 48 H 3.064998 7.890090 5.743617 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313143 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305411 0.000000 40 H 4.762708 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809936 10.094663 7.337681 5.436641 42 H 11.095404 12.250692 13.926891 11.579329 9.494000 43 H 9.730047 11.174306 13.144505 11.550557 9.240092 44 H 6.035823 7.110391 9.065754 8.310215 6.115984 45 H 4.829711 5.526718 7.346537 6.682409 4.607620 46 H 5.809678 6.878675 8.454967 6.376974 4.040929 47 H 5.372873 6.965429 8.864082 7.541865 5.154629 48 H 6.703386 8.112803 9.925002 8.087721 5.702607 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987251 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494975 6.393852 6.057146 4.767436 4.407280 47 H 4.896815 6.873350 5.984932 4.911370 4.822663 48 H 3.556673 5.131637 4.543202 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499424380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000006 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 0.000000093 -0.000000118 2 9 0.000000269 0.000000636 0.000000444 3 9 0.000000115 0.000000808 0.000000141 4 8 0.000000039 0.000000055 0.000000015 5 7 0.000000214 0.000000055 0.000000414 6 7 0.000000320 -0.000000308 0.000000537 7 7 0.000000268 -0.000000102 0.000000765 8 7 -0.000000108 -0.000000110 -0.000000149 9 7 -0.000000447 -0.000001480 -0.000000756 10 6 0.000000266 -0.000000220 0.000000566 11 6 0.000000471 0.000000177 0.000000653 12 6 0.000000110 -0.000000029 0.000000342 13 6 0.000000131 0.000000281 0.000000076 14 6 0.000000051 0.000000324 -0.000000074 15 6 -0.000000098 0.000000492 -0.000000297 16 6 -0.000000018 0.000000163 -0.000000117 17 6 -0.000000101 -0.000000223 -0.000000225 18 6 -0.000000197 -0.000000344 -0.000000244 19 6 -0.000000405 -0.000001226 -0.000000690 20 6 -0.000000202 -0.000000563 -0.000000343 21 6 -0.000000225 -0.000000759 -0.000000405 22 6 -0.000000240 -0.000001023 -0.000000530 23 6 -0.000000318 -0.000001053 -0.000000546 24 6 -0.000000337 -0.000000797 -0.000000532 25 6 -0.000000229 -0.000000595 -0.000000441 26 6 0.000000073 0.000000553 0.000000121 27 6 0.000000092 0.000000575 0.000000122 28 6 0.000000161 0.000000730 0.000000311 29 6 0.000000232 0.000000983 0.000000288 30 6 0.000000225 0.000000946 0.000000396 31 6 0.000000192 0.000000679 0.000000432 32 1 0.000000266 -0.000000437 0.000000620 33 1 0.000000390 0.000000287 0.000000733 34 1 -0.000000127 0.000000017 -0.000000013 35 1 0.000000024 0.000000503 0.000000033 36 1 -0.000000125 -0.000000367 -0.000000302 37 1 -0.000000188 -0.000000767 -0.000000322 38 1 -0.000000295 -0.000001186 -0.000000490 39 1 -0.000000344 -0.000000832 -0.000000624 40 1 -0.000000248 -0.000000414 -0.000000453 41 1 0.000000007 0.000000440 0.000000007 42 1 0.000000249 0.000001142 0.000000393 43 1 0.000000278 0.000001086 0.000000508 44 1 0.000000195 0.000000251 0.000000383 45 1 0.000000117 -0.000000097 0.000000310 46 1 -0.000000175 0.000000406 -0.000000372 47 1 -0.000000176 0.000000561 -0.000000367 48 1 -0.000000073 0.000000691 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001480 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000047 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 2.00D-11 DEPred=-5.75D-12 R=-3.48D+00 Trust test=-3.48D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.42307477D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 -0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.931569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964713 7.977476 6.695201 2 9 0 -2.003131 10.812763 2.790481 3 9 0 2.382342 9.359622 -0.049469 4 8 0 1.084530 8.430860 4.470821 5 7 0 1.112607 11.208241 5.094551 6 7 0 2.114114 10.936112 5.958488 7 7 0 2.699027 12.629231 4.575611 8 7 0 -0.487526 7.380560 6.491538 9 7 0 3.764017 4.202879 11.977348 10 6 0 3.038400 11.812945 5.606704 11 6 0 1.479352 12.215169 4.279699 12 6 0 -0.110893 10.438692 5.110344 13 6 0 -0.054230 9.196522 4.177880 14 6 0 -1.351264 8.341294 4.376553 15 6 0 -1.364422 7.115300 3.453925 16 6 0 -1.472840 7.893723 5.807508 17 6 0 -2.182963 7.278237 8.052161 18 6 0 -0.862866 7.032154 7.771473 19 6 0 2.980631 4.685561 11.266064 20 6 0 0.124827 6.437176 8.682567 21 6 0 -0.109505 6.367914 10.064139 22 6 0 0.820641 5.792465 10.914128 23 6 0 2.016762 5.277899 10.392548 24 6 0 2.266448 5.349234 9.015125 25 6 0 1.326676 5.924062 8.173671 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183174 9.291834 1.968385 28 6 0 1.294980 9.718863 0.653793 29 6 0 0.327565 10.500703 0.041343 30 6 0 -0.791200 10.863453 0.784793 31 6 0 -0.900688 10.436251 2.098346 32 1 0 3.989762 11.868494 6.118729 33 1 0 0.834738 12.611518 3.507620 34 1 0 0.911039 7.992850 5.326943 35 1 0 -2.211544 8.973723 4.140459 36 1 0 -2.733147 7.070313 8.958608 37 1 0 -1.019368 6.782837 10.485363 38 1 0 0.631904 5.746191 11.981249 39 1 0 3.191830 4.951971 8.611894 40 1 0 1.515533 5.972933 7.107174 41 1 0 1.958841 8.682253 2.414589 42 1 0 0.449150 10.815763 -0.988881 43 1 0 -1.580381 11.473000 0.358539 44 1 0 -0.939879 11.090007 4.828548 45 1 0 -0.258189 10.114531 6.141986 46 1 0 -0.481602 6.497544 3.633680 47 1 0 -2.257015 6.511265 3.636150 48 1 0 -1.367275 7.422568 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920400 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642176 4.246252 4.793739 0.000000 5 N 5.442837 3.895250 5.611645 2.846696 0.000000 6 N 5.923745 5.196460 6.217138 3.090224 1.350354 7 N 7.629511 5.347574 5.672918 4.499322 2.192085 8 N 2.556217 5.270190 7.411990 2.767270 4.377572 9 N 9.350106 12.702327 13.158471 9.022385 10.172412 10 C 7.206457 5.860760 6.200121 4.067719 2.082461 11 C 6.598668 4.038837 5.264146 3.809647 1.346250 12 C 4.088233 3.016995 5.831318 2.422687 1.445479 13 C 4.036569 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008108 5.879326 2.439262 3.847801 15 C 3.716201 3.810425 5.599018 2.960091 5.057618 16 C 1.738016 4.231366 7.163482 2.935199 4.263670 17 C 1.715054 6.341174 9.529459 4.983076 5.920572 18 C 2.543572 6.356374 8.781549 4.079587 5.339298 19 C 8.190032 11.585163 12.257491 7.987352 9.171829 20 C 3.983391 7.641377 9.480797 4.757584 6.050837 21 C 4.700282 8.732045 10.837189 6.080022 7.044084 22 C 6.074745 9.958450 11.634603 6.967566 7.955084 23 C 6.765588 10.226714 11.217390 6.773261 8.003451 24 C 6.297202 9.318029 9.912795 5.616409 7.143544 25 C 4.981807 7.997859 8.974271 4.478143 6.119588 26 C 5.266006 2.375623 3.626511 2.358307 3.022821 27 C 6.424585 3.625135 2.348262 2.648243 3.667494 28 C 7.594473 4.079165 1.343870 4.033973 4.687413 29 C 7.840893 3.617635 2.352110 4.947476 5.162540 30 C 6.927189 2.343956 3.609552 4.798195 4.724127 31 C 5.606857 1.355062 4.068234 3.686641 3.691419 32 H 7.989810 6.935890 6.850175 4.793047 3.124562 33 H 6.787551 3.435594 5.061895 4.297447 2.136527 34 H 4.110210 4.783089 5.739216 0.977188 3.230074 35 H 2.843673 2.290840 6.229623 3.356775 4.117444 36 H 2.449404 7.251527 10.609176 6.046981 6.844210 37 H 4.424574 8.741813 11.366360 6.581571 7.293173 38 H 6.771750 10.820526 12.683024 7.988670 8.802936 39 H 7.122529 9.758348 9.752018 5.804469 7.472334 40 H 4.925497 7.378264 7.964832 3.630086 5.623295 41 H 6.562145 4.514155 2.590321 2.248490 3.778747 42 H 8.874427 4.505248 2.596165 5.991646 6.132076 43 H 7.368063 2.555185 4.509546 5.767775 5.454548 44 H 4.155984 2.315403 6.150320 3.361140 2.073026 45 H 3.492610 3.842518 6.773213 2.725883 2.042647 46 H 4.210575 4.652650 5.473505 2.625125 5.183273 47 H 3.465315 4.391184 6.574235 3.943025 5.961785 48 H 4.611171 3.470748 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432219 0.000000 9 N 9.180702 11.266025 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951117 0.000000 11 C 2.203915 1.321597 5.668711 11.343293 2.086470 12 C 2.432577 3.602784 3.376643 10.052663 3.471741 13 C 3.301281 4.418383 2.972957 10.017344 4.295529 14 C 4.609169 5.901770 2.478349 10.053093 5.730164 15 C 5.742095 6.940694 3.172759 10.364932 6.788753 16 C 4.705865 6.430170 1.304637 8.894601 5.979290 17 C 6.019002 8.034511 2.306626 7.760895 7.335289 18 C 5.233565 7.363958 1.378587 6.863107 6.539270 19 C 8.245642 10.389579 6.487468 1.163013 9.101170 20 C 5.623014 7.863532 2.462835 5.393642 6.844613 21 C 6.532173 8.787256 3.732537 4.832382 7.708851 22 C 7.258688 9.510337 4.877772 3.510083 8.326667 23 C 7.189279 9.399166 5.090238 2.592327 8.164243 24 C 6.370200 8.537843 4.251959 3.511639 7.347980 25 C 5.536040 7.732313 2.870938 4.834363 6.648177 26 C 4.037253 4.386133 4.430076 11.353622 4.670803 27 C 4.414886 4.498184 5.186821 11.521178 4.799503 28 C 5.503859 5.081559 6.536379 12.835308 5.652965 29 C 6.196285 5.542027 7.211427 13.926235 6.328021 30 C 5.934075 5.447014 6.692510 13.798063 6.230425 31 C 4.923372 4.889168 5.367316 12.578120 5.451631 32 H 2.100731 2.150797 6.350326 9.650702 1.081825 33 H 3.232730 2.148603 6.165636 12.289108 3.146427 34 H 3.241763 5.025677 1.920199 8.168920 4.381444 35 H 5.086011 6.137247 3.322345 10.949206 6.145971 36 H 6.887747 8.923046 3.350449 7.716743 8.187708 37 H 6.896448 9.106698 4.073177 5.635865 8.097455 38 H 8.087390 10.319531 5.836199 3.491699 9.123133 39 H 6.634152 8.687620 4.891995 3.494971 7.491840 40 H 5.129417 7.219125 2.524414 5.648661 6.219025 41 H 4.202762 4.560321 4.929566 10.713068 4.599596 42 H 7.145105 6.270103 8.284603 14.927883 7.155440 43 H 6.730302 6.118326 7.453594 14.711016 6.999424 44 H 3.259957 3.959145 4.090251 10.984740 4.117629 45 H 2.517238 4.185974 2.765751 9.229151 3.746817 46 H 5.642992 6.971458 2.991170 9.638857 6.673584 47 H 6.639224 7.929341 3.469871 10.543105 7.748052 48 H 6.090167 6.953730 4.180069 11.327863 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452021 2.969479 2.522980 1.504239 2.481340 17 C 7.212303 4.789179 4.818856 3.915598 4.673364 18 C 6.673987 4.387661 4.272269 3.671221 4.347377 19 C 10.380662 8.974906 8.933169 8.921607 9.263511 20 C 7.389532 5.369215 5.285665 4.934194 5.478723 21 C 8.377028 6.411811 6.530859 6.146937 6.769662 22 C 9.257466 7.492603 7.598029 7.345311 7.885368 23 C 9.261827 7.685205 7.633263 7.544547 7.934288 24 C 8.377640 6.841173 6.601978 6.599744 6.872347 25 C 7.400294 5.642026 5.346236 5.237602 5.562109 26 C 3.316567 2.517995 1.524987 2.537873 2.998597 27 C 3.738420 3.586334 2.534190 3.623005 3.665293 28 C 4.405988 4.728157 3.809514 4.770665 4.657435 29 C 4.714836 5.088306 4.354032 5.125969 5.096027 30 C 4.381428 4.399276 3.851600 4.424443 4.636972 31 C 3.686116 3.113826 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221131 6.633466 7.639458 33 H 1.081077 2.860789 3.591895 4.875291 5.920101 34 H 4.387217 2.659587 1.923776 2.478441 3.075063 35 H 4.914171 2.738530 2.169110 1.093521 2.154688 36 H 8.130614 5.747289 5.878156 4.951790 5.672474 37 H 8.617661 6.563645 6.822148 6.313201 7.047745 38 H 10.093548 8.353482 8.559681 8.276408 8.864256 39 H 8.628704 7.298831 6.943601 7.075685 7.214157 40 H 6.852841 5.155152 4.629950 4.613453 4.790132 41 H 4.023686 3.825699 2.725092 3.862946 3.818330 42 H 5.547756 6.136479 5.437900 6.176760 6.059786 43 H 5.028746 5.080240 4.700942 5.099462 5.349542 44 H 2.723950 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730556 4.176699 46 H 6.078974 4.224997 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248256 5.758514 10.297919 6.766873 27 C 4.873191 7.238631 6.555017 10.530690 7.372204 28 C 6.128029 8.531623 7.907975 11.865743 8.752139 29 C 6.579245 8.992233 8.555867 12.917005 9.551131 30 C 5.874657 8.222251 7.968543 12.737744 9.099773 31 C 4.533176 6.860408 6.616167 11.497049 7.771502 32 H 6.762817 7.931655 7.047676 8.894265 7.142143 33 H 5.733410 7.629106 7.224375 11.296863 8.087431 34 H 2.433855 4.184535 3.169448 7.105951 3.781331 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829289 2.742233 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883299 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134986 6.275433 9.765563 6.905905 42 H 7.643511 10.058954 9.632283 13.934542 10.621399 43 H 6.520280 8.783562 8.671074 13.632545 9.877079 44 H 3.385062 5.144563 5.013273 9.890852 6.134810 45 H 2.553280 3.924039 3.538630 8.137558 4.485999 46 H 2.767200 4.798654 4.189570 8.574592 5.085534 47 H 2.690895 4.482732 4.394983 9.433013 5.580769 48 H 3.436289 5.707286 5.403939 10.242483 6.526969 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039559 9.081597 9.037364 7.929045 6.717929 27 C 8.704111 9.612665 9.368728 8.147031 7.061731 28 C 10.087420 10.996185 10.727836 9.484159 8.423187 29 C 10.850226 11.858672 11.716592 10.527377 9.385021 30 C 10.333481 11.441870 11.462636 10.367941 9.136657 31 C 8.979487 10.111664 10.193817 9.151521 7.888636 32 H 7.913699 8.364049 8.099025 7.338915 6.830160 33 H 9.102863 10.067574 10.128247 9.226222 8.169217 34 H 5.111062 6.005540 5.852687 4.735877 3.543515 35 H 6.804321 8.074474 8.403945 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255291 9.049229 8.674146 7.400724 6.416718 42 H 11.927477 12.924905 12.753912 11.544075 10.423586 43 H 11.064540 12.225132 12.328830 11.279853 10.015886 44 H 7.099232 8.258188 8.572072 7.795155 6.558514 45 H 5.426096 6.528205 6.829032 6.110383 4.919306 46 H 6.442519 7.429529 7.308327 6.150638 4.920393 47 H 6.778746 7.934583 8.089207 7.123581 5.811776 48 H 7.832748 8.935558 8.935731 7.822552 6.540404 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641973 5.633957 6.461291 7.226144 7.233158 33 H 3.159576 3.675725 4.089450 4.089968 3.621214 34 H 3.196343 3.611277 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104748 36 H 7.302339 8.314802 9.602634 10.032605 9.217935 37 H 8.342169 9.147959 10.518375 11.167556 10.526374 38 H 10.059766 10.636396 12.022190 12.855325 12.392426 39 H 8.152428 8.185677 9.468509 10.604093 10.586484 40 H 5.899052 6.126394 7.465036 8.475726 8.319297 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987087 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654140 4.734223 5.439202 5.222372 47 H 4.008190 4.727356 5.639132 5.959724 5.405589 48 H 2.666692 3.192154 3.927898 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490863 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012592 4.964660 0.000000 35 H 2.833294 7.123864 4.786843 3.481433 0.000000 36 H 7.858157 8.734126 8.552662 5.226869 5.206688 37 H 9.148965 8.367962 9.279015 5.639140 6.817555 38 H 11.046143 9.117399 10.907623 7.028883 8.943162 39 H 9.447345 7.395327 9.501482 5.023928 8.084841 40 H 7.130756 6.469658 7.582287 2.759475 5.630029 41 H 3.369485 5.291259 4.230538 3.170957 4.522797 42 H 3.390732 8.010137 4.857152 6.933384 6.064860 43 H 2.136296 8.022636 4.128648 6.557717 4.576863 44 H 2.807657 5.154800 2.684979 3.642345 2.563056 45 H 4.106986 4.595870 3.790689 2.555958 3.020455 46 H 4.248093 7.417255 6.255343 2.653776 3.062839 47 H 4.428316 8.595657 6.840215 3.884642 2.513980 48 H 3.064998 7.890094 5.743618 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809932 10.094663 7.337700 5.436662 42 H 11.095402 12.250686 13.926889 11.579345 9.494013 43 H 9.730041 11.174297 13.144502 11.550570 9.240102 44 H 6.035822 7.110385 9.065760 8.310247 6.116014 45 H 4.829703 5.526707 7.346540 6.682447 4.607658 46 H 5.809679 6.878672 8.454959 6.376951 4.040906 47 H 5.372876 6.965432 8.864078 7.541839 5.154602 48 H 6.703388 8.112802 9.924997 8.087705 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987244 4.531877 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494982 6.393856 6.057147 4.767436 4.407279 47 H 4.896820 6.873350 5.984929 4.911369 4.822660 48 H 3.556676 5.131638 4.543202 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722158 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495322742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000006 0.000007 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1614 1398. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000027 0.000000054 -0.000000118 2 9 0.000000180 0.000000730 0.000000341 3 9 0.000000111 0.000000793 0.000000189 4 8 -0.000000041 0.000000174 -0.000000038 5 7 0.000000268 -0.000000056 0.000000560 6 7 0.000000098 -0.000000187 0.000000355 7 7 0.000000471 -0.000000003 0.000000730 8 7 -0.000000076 -0.000000124 -0.000000253 9 7 -0.000000390 -0.000001470 -0.000000714 10 6 0.000000318 -0.000000314 0.000000645 11 6 0.000000201 0.000000037 0.000000673 12 6 0.000000245 0.000000236 0.000000325 13 6 0.000000019 0.000000235 0.000000162 14 6 -0.000000065 0.000000353 -0.000000020 15 6 -0.000000127 0.000000530 -0.000000232 16 6 -0.000000147 0.000000046 -0.000000131 17 6 -0.000000150 -0.000000251 -0.000000269 18 6 -0.000000111 -0.000000272 -0.000000292 19 6 -0.000000445 -0.000001262 -0.000000719 20 6 -0.000000217 -0.000000544 -0.000000422 21 6 -0.000000228 -0.000000806 -0.000000350 22 6 -0.000000286 -0.000001024 -0.000000451 23 6 -0.000000284 -0.000001034 -0.000000552 24 6 -0.000000283 -0.000000820 -0.000000527 25 6 -0.000000260 -0.000000554 -0.000000477 26 6 0.000000167 0.000000468 0.000000272 27 6 0.000000098 0.000000519 0.000000162 28 6 0.000000121 0.000000818 0.000000126 29 6 0.000000203 0.000000948 0.000000417 30 6 0.000000254 0.000000924 0.000000426 31 6 0.000000186 0.000000746 0.000000232 32 1 0.000000321 -0.000000449 0.000000627 33 1 0.000000366 0.000000322 0.000000738 34 1 0.000000028 -0.000000073 -0.000000164 35 1 0.000000077 0.000000424 0.000000090 36 1 -0.000000184 -0.000000333 -0.000000265 37 1 -0.000000195 -0.000000784 -0.000000322 38 1 -0.000000301 -0.000001187 -0.000000507 39 1 -0.000000347 -0.000000796 -0.000000618 40 1 -0.000000232 -0.000000384 -0.000000441 41 1 0.000000061 0.000000359 0.000000073 42 1 0.000000250 0.000001140 0.000000426 43 1 0.000000320 0.000001075 0.000000516 44 1 0.000000266 0.000000201 0.000000519 45 1 0.000000158 -0.000000043 0.000000249 46 1 -0.000000156 0.000000390 -0.000000362 47 1 -0.000000155 0.000000549 -0.000000389 48 1 -0.000000080 0.000000701 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001470 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000046 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -4.27D-11 DEPred=-5.93D-12 R= 7.21D+00 Trust test= 7.21D+00 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.21142885D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 -0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 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2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 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3.14088 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11634 0.00000 0.00000 -0.00000 -0.00000 -3.11634 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 -0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.462907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977461 6.695196 2 9 0 -2.003127 10.812775 2.790485 3 9 0 2.382338 9.359615 -0.049468 4 8 0 1.084524 8.430851 4.470816 5 7 0 1.112614 11.208232 5.094553 6 7 0 2.114124 10.936095 5.958482 7 7 0 2.699036 12.629217 4.575609 8 7 0 -0.487530 7.380558 6.491536 9 7 0 3.764028 4.202911 11.977354 10 6 0 3.038412 11.812925 5.606696 11 6 0 1.479357 12.215162 4.279703 12 6 0 -0.110888 10.438686 5.110349 13 6 0 -0.054233 9.196518 4.177881 14 6 0 -1.351270 8.341295 4.376552 15 6 0 -1.364434 7.115304 3.453920 16 6 0 -1.472846 7.893718 5.807506 17 6 0 -2.182970 7.278223 8.052156 18 6 0 -0.862870 7.032148 7.771470 19 6 0 2.980639 4.685585 11.266068 20 6 0 0.124825 6.437176 8.682565 21 6 0 -0.109515 6.367899 10.064135 22 6 0 0.820633 5.792458 10.914127 23 6 0 2.016766 5.277915 10.392550 24 6 0 2.266460 5.349264 9.015129 25 6 0 1.326684 5.924084 8.173673 26 6 0 0.066392 9.648061 2.726280 27 6 0 1.183169 9.291829 1.968386 28 6 0 1.294978 9.718861 0.653795 29 6 0 0.327568 10.500707 0.041346 30 6 0 -0.791195 10.863463 0.784798 31 6 0 -0.900686 10.436258 2.098350 32 1 0 3.989778 11.868469 6.118715 33 1 0 0.834739 12.611517 3.507630 34 1 0 0.911035 7.992840 5.326937 35 1 0 -2.211548 8.973727 4.140463 36 1 0 -2.733155 7.070297 8.958602 37 1 0 -1.019388 6.782804 10.485357 38 1 0 0.631890 5.746173 11.981246 39 1 0 3.191851 4.952019 8.611901 40 1 0 1.515548 5.972966 7.107178 41 1 0 1.958833 8.682242 2.414588 42 1 0 0.449154 10.815770 -0.988876 43 1 0 -1.580373 11.473015 0.358545 44 1 0 -0.939874 11.090005 4.828560 45 1 0 -0.258181 10.114522 6.141991 46 1 0 -0.481616 6.497545 3.633671 47 1 0 -2.257028 6.511271 3.636144 48 1 0 -1.367288 7.422576 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793735 0.000000 5 N 5.442849 3.895248 5.611643 2.846696 0.000000 6 N 5.923760 5.196458 6.217129 3.090222 1.350354 7 N 7.629524 5.347567 5.672912 4.499323 2.192085 8 N 2.556217 5.270192 7.411986 2.767269 4.377569 9 N 9.350106 12.702320 13.158462 9.022379 10.172387 10 C 7.206471 5.860756 6.200110 4.067717 2.082461 11 C 6.598678 4.038831 5.264147 3.809649 1.346250 12 C 4.088243 3.016998 5.831319 2.422687 1.445478 13 C 4.036573 2.887098 4.882003 1.403149 2.499763 14 C 2.848107 3.008112 5.879324 2.439262 3.847802 15 C 3.716195 3.810428 5.599014 2.960091 5.057618 16 C 1.738015 4.231371 7.163480 2.935199 4.263673 17 C 1.715054 6.341181 9.529456 4.983077 5.920579 18 C 2.543572 6.356377 8.781546 4.079587 5.339297 19 C 8.190032 11.585158 12.257483 7.987347 9.171807 20 C 3.983391 7.641377 9.480792 4.757582 6.050829 21 C 4.700281 8.732048 10.837189 6.080026 7.044087 22 C 6.074745 9.958452 11.634601 6.967568 7.955080 23 C 6.765589 10.226711 11.217382 6.773257 8.003432 24 C 6.297204 9.318022 9.912783 5.616399 7.143514 25 C 4.981808 7.997853 8.974259 4.478133 6.119561 26 C 5.266009 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648239 3.667492 28 C 7.594474 4.079165 1.343870 4.033970 4.687410 29 C 7.840896 3.617635 2.352110 4.947473 5.162537 30 C 6.927195 2.343956 3.609552 4.798193 4.724124 31 C 5.606864 1.355062 4.068234 3.686640 3.691417 32 H 7.989826 6.935886 6.850160 4.793045 3.124563 33 H 6.787559 3.435586 5.061904 4.297451 2.136527 34 H 4.110214 4.783092 5.739211 0.977188 3.230075 35 H 2.843674 2.290846 6.229624 3.356775 4.117444 36 H 2.449403 7.251534 10.609174 6.046983 6.844218 37 H 4.424573 8.741822 11.366364 6.581580 7.293189 38 H 6.771749 10.820529 12.683024 7.988675 8.802938 39 H 7.122530 9.758337 9.752001 5.804453 7.472293 40 H 4.925499 7.378256 7.964816 3.630066 5.623257 41 H 6.562142 4.514155 2.590321 2.248486 3.778747 42 H 8.874430 4.505248 2.596166 5.991642 6.132073 43 H 7.368071 2.555185 4.509546 5.767774 5.454545 44 H 4.155991 2.315408 6.150325 3.361141 2.073026 45 H 3.492625 3.842524 6.773211 2.725881 2.042647 46 H 4.210570 4.652651 5.473499 2.625125 5.183273 47 H 3.465306 4.391189 6.574231 3.943024 5.961786 48 H 4.611166 3.470749 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180673 11.265996 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951086 0.000000 11 C 2.203915 1.321597 5.668707 11.343267 2.086470 12 C 2.432576 3.602784 3.376637 10.052643 3.471741 13 C 3.301280 4.418383 2.972954 10.017336 4.295527 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940693 3.172764 10.364945 6.788751 16 C 4.705870 6.430173 1.304637 8.894602 5.979294 17 C 6.019013 8.034519 2.306626 7.760896 7.335300 18 C 5.233567 7.363958 1.378587 6.863107 6.539272 19 C 8.245616 10.389554 6.487468 1.163013 9.101143 20 C 5.623007 7.863525 2.462835 5.393642 6.844607 21 C 6.532180 8.787263 3.732538 4.832382 7.708860 22 C 7.258687 9.510335 4.877773 3.510083 8.326667 23 C 7.189259 9.399146 5.090238 2.592327 8.164222 24 C 6.370164 8.537809 4.251958 3.511639 7.347942 25 C 5.536008 7.732285 2.870937 4.834363 6.648145 26 C 4.037249 4.386129 4.430074 11.353614 4.670797 27 C 4.414879 4.498181 5.186817 11.521170 4.799496 28 C 5.503851 5.081553 6.536376 12.835299 5.652955 29 C 6.196277 5.542017 7.211425 13.926226 6.328010 30 C 5.934069 5.447004 6.692510 13.798055 6.230415 31 C 4.923367 4.889160 5.367316 12.578112 5.451624 32 H 2.100731 2.150797 6.350324 9.650668 1.081825 33 H 3.232730 2.148604 6.165632 12.289085 3.146427 34 H 3.241763 5.025678 1.920198 8.168915 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887759 8.923056 3.350449 7.716745 8.187721 37 H 6.896471 9.106719 4.073179 5.635865 8.097480 38 H 8.087397 10.319537 5.836200 3.491699 9.123142 39 H 6.634101 8.687571 4.891993 3.494971 7.491785 40 H 5.129371 7.219083 2.524411 5.648661 6.218977 41 H 4.202756 4.560321 4.929561 10.713059 4.599590 42 H 7.145096 6.270092 8.284601 14.927874 7.155428 43 H 6.730296 6.118315 7.453595 14.711008 6.999414 44 H 3.259957 3.959145 4.090244 10.984717 4.117629 45 H 2.517238 4.185974 2.765744 9.229126 3.746817 46 H 5.642990 6.971456 2.991177 9.638873 6.673582 47 H 6.639224 7.929340 3.469877 10.543123 7.748052 48 H 6.090165 6.953727 4.180074 11.327875 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212309 4.789183 4.818857 3.915598 4.673362 18 C 6.673986 4.387658 4.272268 3.671221 4.347380 19 C 10.380639 8.974887 8.933161 8.921607 9.263523 20 C 7.389524 5.369206 5.285661 4.934194 5.478730 21 C 8.377031 6.411810 6.530860 6.146938 6.769666 22 C 9.257463 7.492597 7.598028 7.345312 7.885374 23 C 9.261809 7.685189 7.633257 7.544547 7.934299 24 C 8.377610 6.841149 6.601967 6.599744 6.872361 25 C 7.400268 5.642003 5.346225 5.237602 5.562122 26 C 3.316565 2.517995 1.524988 2.537874 2.998596 27 C 3.738421 3.586334 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088308 4.354032 5.125970 5.096026 30 C 4.381423 4.399277 3.851600 4.424445 4.636972 31 C 3.686111 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639456 33 H 1.081077 2.860789 3.591897 4.875290 5.920101 34 H 4.387219 2.659587 1.923777 2.478442 3.075065 35 H 4.914170 2.738531 2.169111 1.093521 2.154688 36 H 8.130620 5.747293 5.878157 4.951790 5.672473 37 H 8.617678 6.563654 6.822154 6.313203 7.047745 38 H 10.093551 8.353480 8.559682 8.276409 8.864261 39 H 8.628662 7.298799 6.943585 7.075685 7.214174 40 H 6.852804 5.155121 4.629934 4.613452 4.790149 41 H 4.023690 3.825698 2.725091 3.862943 3.818325 42 H 5.547751 6.136480 5.437900 6.176761 6.059785 43 H 5.028738 5.080242 4.700943 5.099465 5.349544 44 H 2.723950 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078973 4.224998 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403015 22 C 5.979375 4.406814 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944252 3.764506 2.453007 2.425027 25 C 4.161200 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297912 6.766870 27 C 4.873189 7.238629 6.555014 10.530682 7.372200 28 C 6.128028 8.531622 7.907972 11.865735 8.752135 29 C 6.579246 8.992234 8.555867 12.916997 9.551128 30 C 5.874660 8.222255 7.968544 12.737737 9.099771 31 C 4.533179 6.860411 6.616168 11.497043 7.771501 32 H 6.762821 7.931668 7.047679 8.894235 7.142137 33 H 5.733411 7.629109 7.224373 11.296842 8.087423 34 H 2.433857 4.184538 3.169449 7.105946 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742231 2.729808 4.583454 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883302 4.634008 2.675855 3.408422 40 H 3.782716 4.034317 2.687010 4.593496 2.152080 41 H 4.889794 7.134982 6.275428 9.765554 6.905899 42 H 7.643512 10.058955 9.632282 13.934534 10.621396 43 H 6.520284 8.783567 8.671076 13.632538 9.877078 44 H 3.385061 5.144563 5.013267 9.890830 6.134798 45 H 2.553285 3.924045 3.538626 8.137535 4.485987 46 H 2.767200 4.798653 4.189574 8.574608 5.085543 47 H 2.690895 4.482730 4.394987 9.433029 5.580778 48 H 3.436289 5.707284 5.403942 10.242495 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081596 9.037358 7.929035 6.717920 27 C 8.704111 9.612664 9.368721 8.147020 7.061720 28 C 10.087420 10.996183 10.727830 9.484148 8.423177 29 C 10.850228 11.858671 11.716586 10.527367 9.385012 30 C 10.333483 11.441870 11.462630 10.367932 9.136649 31 C 8.979489 10.111664 10.193812 9.151512 7.888628 32 H 7.913710 8.364051 8.099003 7.338874 6.830126 33 H 9.102864 10.067569 10.128230 9.226196 8.169194 34 H 5.111066 6.005542 5.852682 4.735867 3.543504 35 H 6.804320 8.074473 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674139 7.400711 6.416706 42 H 11.927478 12.924904 12.753906 11.544065 10.423578 43 H 11.064543 12.225132 12.328825 11.279845 10.015880 44 H 7.099227 8.258178 8.572053 7.795130 6.558491 45 H 5.426094 6.528197 6.829012 6.110354 4.919278 46 H 6.442525 7.429538 7.308342 6.150656 4.920409 47 H 6.778749 7.934591 8.089222 7.123602 5.811795 48 H 7.832752 8.935565 8.935741 7.822565 6.540415 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633947 6.461278 7.226130 7.233146 33 H 3.159578 3.675732 4.089456 4.089970 3.621211 34 H 3.196342 3.611273 4.996481 5.879397 5.636408 35 H 2.764715 4.042673 5.000780 5.057818 4.104752 36 H 7.302340 8.314801 9.602633 10.032606 9.217938 37 H 8.342175 9.147964 10.518380 11.167562 10.526380 38 H 10.059767 10.636397 12.022191 12.855326 12.392428 39 H 8.152413 8.185661 9.468493 10.604078 10.586471 40 H 5.899038 6.126378 7.465020 8.475713 8.319285 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990156 4.929834 4.987093 4.052831 45 H 3.462661 4.491469 5.717442 6.140855 5.435489 46 H 3.324067 3.654135 4.734218 5.439199 5.222370 47 H 4.008190 4.727354 5.639130 5.959724 5.405591 48 H 2.666691 3.192152 3.927896 4.235059 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012591 4.964663 0.000000 35 H 2.833298 7.123864 4.786841 3.481434 0.000000 36 H 7.858161 8.734142 8.552665 5.226872 5.206687 37 H 9.148973 8.367991 9.279027 5.639149 6.817556 38 H 11.046145 9.117411 10.907624 7.028887 8.943161 39 H 9.447332 7.395265 9.501445 5.023913 8.084839 40 H 7.130745 6.469607 7.582255 2.759453 5.630028 41 H 3.369485 5.291251 4.230547 3.170952 4.522796 42 H 3.390732 8.010121 4.857154 6.933381 6.064864 43 H 2.136296 8.022625 4.128642 6.557717 4.576868 44 H 2.807663 5.154801 2.684978 3.642345 2.563057 45 H 4.106990 4.595870 3.790688 2.555956 3.020459 46 H 4.248092 7.417251 6.255344 2.653777 3.062839 47 H 4.428317 8.595656 6.840215 3.884643 2.513980 48 H 3.064998 7.890090 5.743617 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313143 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305411 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809936 10.094663 7.337682 5.436642 42 H 11.095404 12.250692 13.926890 11.579330 9.494000 43 H 9.730047 11.174305 13.144504 11.550558 9.240092 44 H 6.035822 7.110390 9.065754 8.310216 6.115985 45 H 4.829710 5.526717 7.346536 6.682410 4.607622 46 H 5.809678 6.878675 8.454967 6.376973 4.040928 47 H 5.372873 6.965429 8.864082 7.541864 5.154627 48 H 6.703386 8.112803 9.925002 8.087720 5.702606 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987251 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494975 6.393852 6.057146 4.767436 4.407279 47 H 4.896815 6.873350 5.984933 4.911370 4.822663 48 H 3.556673 5.131637 4.543202 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499505582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000006 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 0.000000092 -0.000000127 2 9 0.000000262 0.000000640 0.000000442 3 9 0.000000115 0.000000808 0.000000143 4 8 0.000000037 0.000000053 0.000000016 5 7 0.000000214 0.000000050 0.000000418 6 7 0.000000311 -0.000000305 0.000000527 7 7 0.000000278 -0.000000097 0.000000765 8 7 -0.000000146 -0.000000097 -0.000000174 9 7 -0.000000496 -0.000001449 -0.000000802 10 6 0.000000268 -0.000000220 0.000000566 11 6 0.000000469 0.000000171 0.000000659 12 6 0.000000113 -0.000000025 0.000000349 13 6 0.000000116 0.000000281 0.000000079 14 6 0.000000040 0.000000326 -0.000000061 15 6 -0.000000098 0.000000492 -0.000000293 16 6 0.000000015 0.000000156 -0.000000121 17 6 -0.000000108 -0.000000227 -0.000000211 18 6 -0.000000175 -0.000000343 -0.000000249 19 6 -0.000000165 -0.000001377 -0.000000471 20 6 -0.000000203 -0.000000565 -0.000000332 21 6 -0.000000234 -0.000000749 -0.000000449 22 6 -0.000000376 -0.000000962 -0.000000485 23 6 -0.000000405 -0.000001000 -0.000000622 24 6 -0.000000322 -0.000000783 -0.000000686 25 6 -0.000000270 -0.000000573 -0.000000448 26 6 0.000000067 0.000000554 0.000000133 27 6 0.000000095 0.000000573 0.000000121 28 6 0.000000157 0.000000735 0.000000297 29 6 0.000000224 0.000000984 0.000000297 30 6 0.000000233 0.000000941 0.000000396 31 6 0.000000200 0.000000681 0.000000414 32 1 0.000000266 -0.000000436 0.000000620 33 1 0.000000389 0.000000288 0.000000730 34 1 -0.000000118 0.000000015 -0.000000018 35 1 0.000000027 0.000000498 0.000000035 36 1 -0.000000129 -0.000000369 -0.000000295 37 1 -0.000000179 -0.000000772 -0.000000317 38 1 -0.000000279 -0.000001198 -0.000000457 39 1 -0.000000313 -0.000000849 -0.000000614 40 1 -0.000000241 -0.000000417 -0.000000444 41 1 0.000000013 0.000000435 0.000000012 42 1 0.000000249 0.000001141 0.000000396 43 1 0.000000281 0.000001084 0.000000510 44 1 0.000000200 0.000000250 0.000000385 45 1 0.000000116 -0.000000095 0.000000307 46 1 -0.000000177 0.000000405 -0.000000373 47 1 -0.000000174 0.000000562 -0.000000368 48 1 -0.000000073 0.000000691 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000048 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 2.73D-11 DEPred=-5.46D-12 R=-4.99D+00 Trust test=-4.99D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.26149205D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 -0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 -0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 -0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 -0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56633 -0.00000 0.00000 -0.00000 -0.00000 -1.56633 D15 2.57043 -0.00000 0.00000 -0.00000 -0.00000 2.57043 D16 0.53113 -0.00000 0.00000 -0.00000 -0.00000 0.53113 D17 1.54006 -0.00000 0.00000 -0.00000 -0.00000 1.54005 D18 -0.60637 0.00000 0.00000 0.00000 0.00000 -0.60637 D19 -2.64567 0.00000 0.00000 -0.00000 -0.00000 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12400 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 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3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.741774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964713 7.977476 6.695201 2 9 0 -2.003131 10.812763 2.790480 3 9 0 2.382343 9.359623 -0.049468 4 8 0 1.084530 8.430860 4.470821 5 7 0 1.112607 11.208241 5.094551 6 7 0 2.114113 10.936112 5.958489 7 7 0 2.699027 12.629231 4.575612 8 7 0 -0.487526 7.380560 6.491537 9 7 0 3.764017 4.202878 11.977348 10 6 0 3.038399 11.812945 5.606705 11 6 0 1.479352 12.215169 4.279699 12 6 0 -0.110893 10.438692 5.110344 13 6 0 -0.054231 9.196522 4.177880 14 6 0 -1.351264 8.341294 4.376552 15 6 0 -1.364422 7.115300 3.453925 16 6 0 -1.472841 7.893723 5.807508 17 6 0 -2.182963 7.278237 8.052161 18 6 0 -0.862866 7.032155 7.771473 19 6 0 2.980632 4.685560 11.266064 20 6 0 0.124827 6.437176 8.682567 21 6 0 -0.109504 6.367915 10.064139 22 6 0 0.820641 5.792466 10.914128 23 6 0 2.016762 5.277899 10.392548 24 6 0 2.266448 5.349233 9.015124 25 6 0 1.326675 5.924061 8.173670 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183174 9.291834 1.968386 28 6 0 1.294981 9.718863 0.653794 29 6 0 0.327565 10.500702 0.041343 30 6 0 -0.791200 10.863453 0.784793 31 6 0 -0.900689 10.436251 2.098346 32 1 0 3.989761 11.868495 6.118730 33 1 0 0.834738 12.611517 3.507619 34 1 0 0.911039 7.992850 5.326943 35 1 0 -2.211544 8.973722 4.140459 36 1 0 -2.733147 7.070314 8.958608 37 1 0 -1.019367 6.782839 10.485363 38 1 0 0.631905 5.746193 11.981249 39 1 0 3.191829 4.951969 8.611893 40 1 0 1.515532 5.972932 7.107173 41 1 0 1.958842 8.682253 2.414589 42 1 0 0.449150 10.815763 -0.988881 43 1 0 -1.580381 11.472999 0.358539 44 1 0 -0.939879 11.090007 4.828548 45 1 0 -0.258190 10.114531 6.141986 46 1 0 -0.481602 6.497544 3.633681 47 1 0 -2.257015 6.511264 3.636150 48 1 0 -1.367275 7.422568 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920400 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642175 4.246252 4.793739 0.000000 5 N 5.442836 3.895250 5.611645 2.846695 0.000000 6 N 5.923745 5.196460 6.217139 3.090224 1.350354 7 N 7.629511 5.347574 5.672917 4.499322 2.192085 8 N 2.556217 5.270190 7.411990 2.767270 4.377572 9 N 9.350106 12.702327 13.158470 9.022385 10.172413 10 C 7.206456 5.860761 6.200120 4.067719 2.082461 11 C 6.598667 4.038838 5.264146 3.809647 1.346250 12 C 4.088233 3.016995 5.831318 2.422687 1.445479 13 C 4.036569 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008108 5.879326 2.439262 3.847801 15 C 3.716201 3.810425 5.599018 2.960091 5.057618 16 C 1.738016 4.231366 7.163482 2.935198 4.263670 17 C 1.715054 6.341175 9.529458 4.983076 5.920572 18 C 2.543572 6.356374 8.781549 4.079587 5.339298 19 C 8.190032 11.585164 12.257491 7.987352 9.171829 20 C 3.983391 7.641377 9.480797 4.757584 6.050837 21 C 4.700282 8.732045 10.837189 6.080021 7.044084 22 C 6.074745 9.958450 11.634602 6.967566 7.955083 23 C 6.765588 10.226715 11.217389 6.773261 8.003451 24 C 6.297202 9.318029 9.912795 5.616409 7.143544 25 C 4.981807 7.997859 8.974270 4.478144 6.119588 26 C 5.266006 2.375623 3.626511 2.358307 3.022821 27 C 6.424585 3.625135 2.348262 2.648243 3.667494 28 C 7.594473 4.079165 1.343870 4.033973 4.687413 29 C 7.840893 3.617635 2.352110 4.947476 5.162540 30 C 6.927189 2.343956 3.609552 4.798195 4.724127 31 C 5.606857 1.355062 4.068234 3.686641 3.691419 32 H 7.989810 6.935890 6.850175 4.793048 3.124562 33 H 6.787551 3.435594 5.061894 4.297447 2.136527 34 H 4.110210 4.783089 5.739216 0.977188 3.230074 35 H 2.843673 2.290840 6.229623 3.356775 4.117444 36 H 2.449404 7.251527 10.609176 6.046981 6.844210 37 H 4.424574 8.741813 11.366359 6.581570 7.293171 38 H 6.771750 10.820526 12.683023 7.988670 8.802935 39 H 7.122529 9.758348 9.752018 5.804470 7.472336 40 H 4.925496 7.378265 7.964832 3.630087 5.623297 41 H 6.562145 4.514155 2.590321 2.248490 3.778747 42 H 8.874427 4.505248 2.596165 5.991645 6.132076 43 H 7.368063 2.555185 4.509546 5.767775 5.454548 44 H 4.155983 2.315403 6.150320 3.361140 2.073026 45 H 3.492609 3.842518 6.773213 2.725883 2.042647 46 H 4.210576 4.652650 5.473505 2.625125 5.183273 47 H 3.465315 4.391184 6.574235 3.943025 5.961785 48 H 4.611172 3.470748 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432219 0.000000 9 N 9.180702 11.266025 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951117 0.000000 11 C 2.203915 1.321597 5.668711 11.343293 2.086470 12 C 2.432577 3.602784 3.376643 10.052664 3.471741 13 C 3.301281 4.418383 2.972957 10.017345 4.295529 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742095 6.940694 3.172759 10.364932 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.019001 8.034510 2.306626 7.760895 7.335288 18 C 5.233565 7.363957 1.378587 6.863107 6.539269 19 C 8.245642 10.389579 6.487468 1.163013 9.101170 20 C 5.623014 7.863531 2.462835 5.393642 6.844612 21 C 6.532171 8.787255 3.732537 4.832383 7.708850 22 C 7.258687 9.510336 4.877772 3.510084 8.326666 23 C 7.189279 9.399165 5.090238 2.592328 8.164243 24 C 6.370200 8.537844 4.251959 3.511639 7.347980 25 C 5.536041 7.732314 2.870938 4.834363 6.648178 26 C 4.037254 4.386133 4.430075 11.353622 4.670803 27 C 4.414886 4.498184 5.186820 11.521178 4.799503 28 C 5.503859 5.081559 6.536379 12.835307 5.652965 29 C 6.196285 5.542027 7.211427 13.926235 6.328021 30 C 5.934075 5.447014 6.692510 13.798063 6.230425 31 C 4.923372 4.889168 5.367316 12.578120 5.451631 32 H 2.100731 2.150797 6.350326 9.650702 1.081825 33 H 3.232730 2.148603 6.165636 12.289109 3.146427 34 H 3.241763 5.025677 1.920199 8.168921 4.381444 35 H 5.086011 6.137247 3.322345 10.949206 6.145971 36 H 6.887746 8.923045 3.350449 7.716743 8.187707 37 H 6.896446 9.106696 4.073177 5.635866 8.097453 38 H 8.087389 10.319529 5.836199 3.491699 9.123131 39 H 6.634154 8.687621 4.891995 3.494971 7.491841 40 H 5.129419 7.219126 2.524414 5.648662 6.219026 41 H 4.202763 4.560321 4.929566 10.713067 4.599595 42 H 7.145105 6.270103 8.284603 14.927883 7.155441 43 H 6.730303 6.118326 7.453594 14.711016 6.999424 44 H 3.259957 3.959145 4.090251 10.984741 4.117629 45 H 2.517238 4.185974 2.765751 9.229151 3.746817 46 H 5.642992 6.971457 2.991170 9.638857 6.673584 47 H 6.639224 7.929341 3.469871 10.543105 7.748052 48 H 6.090167 6.953730 4.180069 11.327863 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798821 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452021 2.969479 2.522980 1.504239 2.481340 17 C 7.212303 4.789179 4.818856 3.915598 4.673364 18 C 6.673987 4.387661 4.272269 3.671221 4.347377 19 C 10.380662 8.974906 8.933169 8.921607 9.263511 20 C 7.389532 5.369215 5.285665 4.934194 5.478723 21 C 8.377027 6.411810 6.530859 6.146936 6.769662 22 C 9.257465 7.492602 7.598029 7.345311 7.885368 23 C 9.261827 7.685205 7.633263 7.544547 7.934288 24 C 8.377640 6.841174 6.601978 6.599744 6.872347 25 C 7.400295 5.642027 5.346236 5.237602 5.562108 26 C 3.316566 2.517995 1.524987 2.537873 2.998597 27 C 3.738420 3.586334 2.534190 3.623005 3.665293 28 C 4.405988 4.728157 3.809514 4.770665 4.657435 29 C 4.714836 5.088306 4.354032 5.125969 5.096027 30 C 4.381428 4.399276 3.851600 4.424443 4.636972 31 C 3.686116 3.113826 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221131 6.633466 7.639458 33 H 1.081077 2.860789 3.591895 4.875291 5.920101 34 H 4.387217 2.659587 1.923776 2.478441 3.075063 35 H 4.914171 2.738530 2.169110 1.093521 2.154688 36 H 8.130613 5.747289 5.878156 4.951790 5.672475 37 H 8.617660 6.563644 6.822147 6.313201 7.047745 38 H 10.093547 8.353481 8.559680 8.276408 8.864256 39 H 8.628705 7.298832 6.943601 7.075685 7.214157 40 H 6.852842 5.155153 4.629951 4.613453 4.790131 41 H 4.023685 3.825699 2.725092 3.862946 3.818330 42 H 5.547755 6.136479 5.437900 6.176760 6.059786 43 H 5.028746 5.080240 4.700942 5.099462 5.349542 44 H 2.723950 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712088 3.515158 2.172001 1.093063 48 H 5.880956 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248256 5.758514 10.297919 6.766873 27 C 4.873190 7.238630 6.555017 10.530690 7.372204 28 C 6.128029 8.531623 7.907974 11.865742 8.752138 29 C 6.579245 8.992233 8.555867 12.917005 9.551131 30 C 5.874657 8.222251 7.968543 12.737744 9.099773 31 C 4.533177 6.860408 6.616167 11.497049 7.771502 32 H 6.762816 7.931654 7.047676 8.894264 7.142142 33 H 5.733410 7.629106 7.224375 11.296863 8.087431 34 H 2.433855 4.184535 3.169448 7.105951 3.781331 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829289 2.742234 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883299 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134986 6.275433 9.765562 6.905905 42 H 7.643511 10.058954 9.632283 13.934542 10.621398 43 H 6.520280 8.783562 8.671074 13.632545 9.877079 44 H 3.385062 5.144563 5.013273 9.890852 6.134810 45 H 2.553280 3.924039 3.538630 8.137559 4.485999 46 H 2.767200 4.798654 4.189570 8.574592 5.085534 47 H 2.690895 4.482733 4.394983 9.433013 5.580769 48 H 3.436289 5.707286 5.403939 10.242483 6.526969 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039558 9.081597 9.037364 7.929045 6.717929 27 C 8.704110 9.612664 9.368727 8.147031 7.061731 28 C 10.087419 10.996184 10.727836 9.484159 8.423187 29 C 10.850226 11.858671 11.716591 10.527377 9.385021 30 C 10.333481 11.441870 11.462636 10.367941 9.136657 31 C 8.979487 10.111663 10.193817 9.151521 7.888636 32 H 7.913697 8.364048 8.099025 7.338916 6.830161 33 H 9.102863 10.067574 10.128247 9.226223 8.169217 34 H 5.111061 6.005540 5.852686 4.735877 3.543515 35 H 6.804321 8.074474 8.403945 7.546635 6.171404 36 H 2.932416 4.252807 5.275468 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410170 2.158181 1.084779 2.148442 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049228 8.674146 7.400724 6.416718 42 H 11.927476 12.924904 12.753912 11.544074 10.423586 43 H 11.064540 12.225132 12.328830 11.279853 10.015886 44 H 7.099231 8.258188 8.572072 7.795156 6.558515 45 H 5.426096 6.528205 6.829033 6.110384 4.919307 46 H 6.442519 7.429529 7.308327 6.150637 4.920392 47 H 6.778746 7.934583 8.089207 7.123581 5.811776 48 H 7.832748 8.935558 8.935730 7.822551 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641973 5.633957 6.461291 7.226145 7.233158 33 H 3.159576 3.675724 4.089449 4.089968 3.621213 34 H 3.196343 3.611277 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104748 36 H 7.302339 8.314802 9.602634 10.032605 9.217935 37 H 8.342169 9.147958 10.518374 11.167555 10.526373 38 H 10.059766 10.636396 12.022189 12.855324 12.392426 39 H 8.152428 8.185677 9.468509 10.604093 10.586484 40 H 5.899053 6.126395 7.465036 8.475726 8.319297 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987087 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654140 4.734223 5.439202 5.222372 47 H 4.008190 4.727357 5.639132 5.959724 5.405589 48 H 2.666692 3.192154 3.927898 4.235061 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490863 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012592 4.964660 0.000000 35 H 2.833295 7.123864 4.786843 3.481433 0.000000 36 H 7.858157 8.734125 8.552661 5.226869 5.206688 37 H 9.148965 8.367959 9.279014 5.639139 6.817555 38 H 11.046143 9.117397 10.907623 7.028882 8.943162 39 H 9.447346 7.395329 9.501482 5.023929 8.084841 40 H 7.130757 6.469660 7.582288 2.759475 5.630029 41 H 3.369485 5.291259 4.230537 3.170957 4.522797 42 H 3.390732 8.010137 4.857152 6.933383 6.064861 43 H 2.136296 8.022637 4.128648 6.557717 4.576863 44 H 2.807657 5.154800 2.684979 3.642345 2.563057 45 H 4.106987 4.595869 3.790689 2.555958 3.020455 46 H 4.248093 7.417255 6.255343 2.653776 3.062839 47 H 4.428316 8.595657 6.840215 3.884642 2.513980 48 H 3.064998 7.890094 5.743618 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301820 4.959450 4.305412 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809931 10.094662 7.337700 5.436662 42 H 11.095402 12.250685 13.926889 11.579345 9.494013 43 H 9.730042 11.174297 13.144502 11.550571 9.240102 44 H 6.035821 7.110385 9.065760 8.310248 6.116015 45 H 4.829703 5.526706 7.346540 6.682448 4.607659 46 H 5.809680 6.878672 8.454959 6.376951 4.040905 47 H 5.372877 6.965432 8.864078 7.541838 5.154601 48 H 6.703388 8.112802 9.924997 8.087704 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987244 4.531877 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494982 6.393856 6.057146 4.767436 4.407279 47 H 4.896820 6.873350 5.984929 4.911369 4.822660 48 H 3.556676 5.131638 4.543202 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495287074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000006 0.000007 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3556 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2818 2697. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000000056 -0.000000109 2 9 0.000000187 0.000000726 0.000000343 3 9 0.000000112 0.000000793 0.000000186 4 8 -0.000000044 0.000000171 -0.000000031 5 7 0.000000272 -0.000000054 0.000000560 6 7 0.000000104 -0.000000189 0.000000356 7 7 0.000000466 -0.000000005 0.000000729 8 7 -0.000000054 -0.000000142 -0.000000210 9 7 -0.000000370 -0.000001483 -0.000000696 10 6 0.000000315 -0.000000318 0.000000651 11 6 0.000000198 0.000000041 0.000000667 12 6 0.000000243 0.000000233 0.000000321 13 6 0.000000034 0.000000233 0.000000156 14 6 -0.000000054 0.000000359 -0.000000040 15 6 -0.000000126 0.000000529 -0.000000238 16 6 -0.000000151 0.000000051 -0.000000132 17 6 -0.000000130 -0.000000255 -0.000000274 18 6 -0.000000120 -0.000000269 -0.000000301 19 6 -0.000000553 -0.000001196 -0.000000817 20 6 -0.000000216 -0.000000545 -0.000000420 21 6 -0.000000208 -0.000000814 -0.000000359 22 6 -0.000000221 -0.000001055 -0.000000469 23 6 -0.000000272 -0.000001041 -0.000000542 24 6 -0.000000286 -0.000000829 -0.000000451 25 6 -0.000000262 -0.000000557 -0.000000453 26 6 0.000000172 0.000000468 0.000000257 27 6 0.000000091 0.000000523 0.000000164 28 6 0.000000126 0.000000810 0.000000143 29 6 0.000000209 0.000000948 0.000000407 30 6 0.000000246 0.000000929 0.000000425 31 6 0.000000184 0.000000738 0.000000255 32 1 0.000000320 -0.000000450 0.000000626 33 1 0.000000367 0.000000321 0.000000740 34 1 0.000000021 -0.000000066 -0.000000168 35 1 0.000000073 0.000000429 0.000000090 36 1 -0.000000181 -0.000000330 -0.000000274 37 1 -0.000000197 -0.000000783 -0.000000320 38 1 -0.000000300 -0.000001185 -0.000000522 39 1 -0.000000360 -0.000000790 -0.000000614 40 1 -0.000000231 -0.000000385 -0.000000444 41 1 0.000000055 0.000000364 0.000000068 42 1 0.000000250 0.000001141 0.000000421 43 1 0.000000316 0.000001078 0.000000514 44 1 0.000000263 0.000000202 0.000000516 45 1 0.000000156 -0.000000045 0.000000253 46 1 -0.000000155 0.000000390 -0.000000360 47 1 -0.000000159 0.000000548 -0.000000386 48 1 -0.000000080 0.000000701 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001483 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000045 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 1.41D-11 DEPred=-5.74D-12 R=-2.46D+00 Trust test=-2.46D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.99601297D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 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0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.348257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977461 6.695196 2 9 0 -2.003127 10.812774 2.790485 3 9 0 2.382338 9.359615 -0.049468 4 8 0 1.084525 8.430851 4.470817 5 7 0 1.112614 11.208232 5.094553 6 7 0 2.114124 10.936095 5.958483 7 7 0 2.699036 12.629217 4.575609 8 7 0 -0.487530 7.380558 6.491536 9 7 0 3.764028 4.202911 11.977354 10 6 0 3.038412 11.812926 5.606696 11 6 0 1.479357 12.215162 4.279703 12 6 0 -0.110888 10.438686 5.110349 13 6 0 -0.054233 9.196518 4.177881 14 6 0 -1.351270 8.341294 4.376552 15 6 0 -1.364434 7.115304 3.453920 16 6 0 -1.472846 7.893718 5.807506 17 6 0 -2.182969 7.278224 8.052156 18 6 0 -0.862870 7.032148 7.771470 19 6 0 2.980639 4.685585 11.266068 20 6 0 0.124825 6.437176 8.682565 21 6 0 -0.109515 6.367900 10.064135 22 6 0 0.820634 5.792459 10.914127 23 6 0 2.016766 5.277915 10.392550 24 6 0 2.266460 5.349263 9.015129 25 6 0 1.326684 5.924083 8.173673 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968386 28 6 0 1.294978 9.718861 0.653795 29 6 0 0.327567 10.500708 0.041346 30 6 0 -0.791195 10.863463 0.784798 31 6 0 -0.900686 10.436258 2.098350 32 1 0 3.989777 11.868469 6.118715 33 1 0 0.834739 12.611517 3.507630 34 1 0 0.911035 7.992840 5.326937 35 1 0 -2.211547 8.973727 4.140462 36 1 0 -2.733155 7.070297 8.958602 37 1 0 -1.019387 6.782806 10.485357 38 1 0 0.631891 5.746174 11.981246 39 1 0 3.191850 4.952017 8.611901 40 1 0 1.515548 5.972965 7.107178 41 1 0 1.958833 8.682242 2.414588 42 1 0 0.449154 10.815771 -0.988876 43 1 0 -1.580373 11.473015 0.358545 44 1 0 -0.939874 11.090005 4.828560 45 1 0 -0.258181 10.114522 6.141991 46 1 0 -0.481615 6.497545 3.633671 47 1 0 -2.257028 6.511271 3.636144 48 1 0 -1.367287 7.422576 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793735 0.000000 5 N 5.442848 3.895248 5.611643 2.846696 0.000000 6 N 5.923760 5.196458 6.217130 3.090222 1.350354 7 N 7.629524 5.347567 5.672913 4.499323 2.192085 8 N 2.556217 5.270191 7.411986 2.767269 4.377569 9 N 9.350106 12.702320 13.158462 9.022379 10.172388 10 C 7.206471 5.860756 6.200110 4.067717 2.082461 11 C 6.598678 4.038831 5.264147 3.809649 1.346250 12 C 4.088243 3.016998 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882003 1.403149 2.499763 14 C 2.848107 3.008112 5.879324 2.439262 3.847802 15 C 3.716195 3.810428 5.599014 2.960091 5.057618 16 C 1.738015 4.231371 7.163480 2.935199 4.263673 17 C 1.715054 6.341181 9.529456 4.983077 5.920579 18 C 2.543572 6.356377 8.781546 4.079587 5.339297 19 C 8.190032 11.585158 12.257483 7.987347 9.171807 20 C 3.983391 7.641377 9.480792 4.757583 6.050829 21 C 4.700281 8.732048 10.837189 6.080026 7.044087 22 C 6.074745 9.958451 11.634601 6.967568 7.955080 23 C 6.765589 10.226711 11.217383 6.773257 8.003433 24 C 6.297204 9.318022 9.912784 5.616399 7.143515 25 C 4.981808 7.997854 8.974260 4.478133 6.119562 26 C 5.266009 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648239 3.667493 28 C 7.594474 4.079165 1.343870 4.033970 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927195 2.343956 3.609552 4.798193 4.724124 31 C 5.606863 1.355062 4.068234 3.686640 3.691417 32 H 7.989826 6.935886 6.850160 4.793045 3.124563 33 H 6.787558 3.435586 5.061904 4.297451 2.136527 34 H 4.110214 4.783091 5.739211 0.977188 3.230075 35 H 2.843674 2.290845 6.229624 3.356775 4.117444 36 H 2.449403 7.251534 10.609174 6.046983 6.844217 37 H 4.424573 8.741821 11.366363 6.581580 7.293188 38 H 6.771749 10.820529 12.683024 7.988675 8.802938 39 H 7.122530 9.758337 9.752002 5.804454 7.472295 40 H 4.925499 7.378256 7.964817 3.630067 5.623259 41 H 6.562142 4.514155 2.590321 2.248486 3.778747 42 H 8.874430 4.505248 2.596166 5.991643 6.132073 43 H 7.368070 2.555185 4.509546 5.767774 5.454545 44 H 4.155991 2.315408 6.150325 3.361141 2.073026 45 H 3.492624 3.842523 6.773211 2.725881 2.042647 46 H 4.210570 4.652651 5.473499 2.625125 5.183273 47 H 3.465306 4.391189 6.574231 3.943024 5.961786 48 H 4.611166 3.470749 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180674 11.265997 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951087 0.000000 11 C 2.203915 1.321597 5.668707 11.343268 2.086470 12 C 2.432576 3.602784 3.376638 10.052643 3.471741 13 C 3.301279 4.418382 2.972954 10.017336 4.295527 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742094 6.940693 3.172764 10.364945 6.788751 16 C 4.705870 6.430173 1.304637 8.894602 5.979294 17 C 6.019012 8.034519 2.306626 7.760896 7.335299 18 C 5.233567 7.363958 1.378587 6.863107 6.539272 19 C 8.245617 10.389555 6.487468 1.163013 9.101144 20 C 5.623007 7.863525 2.462835 5.393642 6.844607 21 C 6.532179 8.787262 3.732538 4.832382 7.708859 22 C 7.258686 9.510335 4.877772 3.510083 8.326667 23 C 7.189259 9.399146 5.090238 2.592327 8.164223 24 C 6.370165 8.537810 4.251958 3.511639 7.347943 25 C 5.536009 7.732286 2.870937 4.834363 6.648146 26 C 4.037249 4.386129 4.430074 11.353614 4.670797 27 C 4.414880 4.498181 5.186817 11.521170 4.799496 28 C 5.503851 5.081553 6.536376 12.835299 5.652955 29 C 6.196277 5.542017 7.211425 13.926227 6.328010 30 C 5.934069 5.447004 6.692510 13.798055 6.230415 31 C 4.923367 4.889160 5.367316 12.578112 5.451624 32 H 2.100731 2.150797 6.350324 9.650668 1.081825 33 H 3.232730 2.148604 6.165632 12.289085 3.146427 34 H 3.241763 5.025678 1.920199 8.168915 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887759 8.923055 3.350449 7.716745 8.187721 37 H 6.896470 9.106718 4.073179 5.635865 8.097479 38 H 8.087396 10.319537 5.836200 3.491699 9.123141 39 H 6.634103 8.687573 4.891993 3.494971 7.491787 40 H 5.129372 7.219085 2.524412 5.648661 6.218979 41 H 4.202756 4.560321 4.929562 10.713059 4.599590 42 H 7.145096 6.270092 8.284601 14.927875 7.155428 43 H 6.730296 6.118315 7.453595 14.711008 6.999414 44 H 3.259957 3.959145 4.090244 10.984717 4.117629 45 H 2.517238 4.185974 2.765744 9.229126 3.746817 46 H 5.642990 6.971456 2.991176 9.638873 6.673582 47 H 6.639224 7.929340 3.469877 10.543122 7.748052 48 H 6.090165 6.953727 4.180073 11.327875 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212309 4.789183 4.818857 3.915598 4.673363 18 C 6.673986 4.387658 4.272268 3.671221 4.347380 19 C 10.380640 8.974887 8.933162 8.921608 9.263523 20 C 7.389524 5.369206 5.285661 4.934194 5.478730 21 C 8.377031 6.411810 6.530860 6.146938 6.769666 22 C 9.257462 7.492596 7.598028 7.345312 7.885374 23 C 9.261809 7.685189 7.633257 7.544547 7.934299 24 C 8.377611 6.841149 6.601967 6.599744 6.872361 25 C 7.400269 5.642004 5.346225 5.237602 5.562121 26 C 3.316565 2.517995 1.524988 2.537874 2.998596 27 C 3.738421 3.586334 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125970 5.096026 30 C 4.381423 4.399277 3.851600 4.424445 4.636972 31 C 3.686111 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639456 33 H 1.081077 2.860789 3.591897 4.875291 5.920101 34 H 4.387219 2.659587 1.923777 2.478442 3.075064 35 H 4.914170 2.738531 2.169111 1.093521 2.154688 36 H 8.130620 5.747293 5.878157 4.951790 5.672473 37 H 8.617677 6.563653 6.822154 6.313203 7.047745 38 H 10.093551 8.353480 8.559682 8.276409 8.864261 39 H 8.628664 7.298800 6.943586 7.075685 7.214173 40 H 6.852806 5.155122 4.629934 4.613452 4.790149 41 H 4.023690 3.825698 2.725091 3.862943 3.818325 42 H 5.547751 6.136480 5.437900 6.176761 6.059785 43 H 5.028739 5.080242 4.700943 5.099465 5.349544 44 H 2.723950 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078973 4.224998 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764506 2.453008 2.425027 25 C 4.161200 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297912 6.766870 27 C 4.873189 7.238629 6.555014 10.530683 7.372200 28 C 6.128028 8.531622 7.907973 11.865735 8.752135 29 C 6.579246 8.992234 8.555867 12.916998 9.551128 30 C 5.874659 8.222254 7.968544 12.737737 9.099771 31 C 4.533179 6.860411 6.616168 11.497043 7.771500 32 H 6.762821 7.931667 7.047679 8.894236 7.142137 33 H 5.733411 7.629109 7.224373 11.296843 8.087423 34 H 2.433857 4.184538 3.169449 7.105946 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492250 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867091 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034317 2.687010 4.593496 2.152080 41 H 4.889794 7.134982 6.275429 9.765555 6.905900 42 H 7.643512 10.058955 9.632282 13.934535 10.621396 43 H 6.520283 8.783567 8.671076 13.632538 9.877078 44 H 3.385061 5.144563 5.013267 9.890831 6.134798 45 H 2.553284 3.924045 3.538626 8.137535 4.485987 46 H 2.767200 4.798653 4.189574 8.574607 5.085543 47 H 2.690895 4.482730 4.394987 9.433029 5.580778 48 H 3.436289 5.707284 5.403942 10.242495 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081596 9.037358 7.929035 6.717920 27 C 8.704111 9.612664 9.368721 8.147020 7.061721 28 C 10.087420 10.996183 10.727830 9.484149 8.423177 29 C 10.850227 11.858671 11.716586 10.527368 9.385013 30 C 10.333483 11.441869 11.462631 10.367932 9.136650 31 C 8.979489 10.111664 10.193812 9.151512 7.888628 32 H 7.913709 8.364051 8.099003 7.338875 6.830128 33 H 9.102864 10.067569 10.128230 9.226197 8.169195 34 H 5.111066 6.005542 5.852683 4.735867 3.543505 35 H 6.804320 8.074473 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389916 3.874713 3.403724 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255290 9.049227 8.674139 7.400712 6.416706 42 H 11.927478 12.924904 12.753906 11.544065 10.423578 43 H 11.064542 12.225132 12.328825 11.279845 10.015880 44 H 7.099226 8.258178 8.572053 7.795130 6.558492 45 H 5.426094 6.528197 6.829012 6.110354 4.919279 46 H 6.442525 7.429538 7.308341 6.150655 4.920409 47 H 6.778749 7.934591 8.089222 7.123601 5.811795 48 H 7.832752 8.935565 8.935741 7.822565 6.540415 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633947 6.461278 7.226131 7.233147 33 H 3.159578 3.675732 4.089456 4.089970 3.621211 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764715 4.042673 5.000780 5.057818 4.104751 36 H 7.302340 8.314801 9.602633 10.032606 9.217938 37 H 8.342175 9.147964 10.518380 11.167562 10.526380 38 H 10.059767 10.636397 12.022191 12.855326 12.392428 39 H 8.152414 8.185662 9.468494 10.604079 10.586472 40 H 5.899039 6.126379 7.465021 8.475714 8.319286 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990156 4.929834 4.987093 4.052831 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324067 3.654135 4.734218 5.439199 5.222371 47 H 4.008190 4.727354 5.639130 5.959724 5.405591 48 H 2.666691 3.192152 3.927896 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012591 4.964663 0.000000 35 H 2.833298 7.123864 4.786841 3.481434 0.000000 36 H 7.858161 8.734141 8.552665 5.226872 5.206687 37 H 9.148972 8.367990 9.279026 5.639149 6.817556 38 H 11.046145 9.117410 10.907624 7.028887 8.943161 39 H 9.447333 7.395267 9.501447 5.023913 8.084839 40 H 7.130745 6.469609 7.582257 2.759454 5.630028 41 H 3.369485 5.291251 4.230547 3.170952 4.522796 42 H 3.390732 8.010121 4.857154 6.933381 6.064863 43 H 2.136296 8.022625 4.128642 6.557717 4.576868 44 H 2.807663 5.154801 2.684978 3.642345 2.563057 45 H 4.106989 4.595870 3.790688 2.555956 3.020459 46 H 4.248093 7.417251 6.255344 2.653777 3.062839 47 H 4.428317 8.595656 6.840215 3.884643 2.513980 48 H 3.064998 7.890090 5.743618 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313143 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305411 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809936 10.094663 7.337683 5.436643 42 H 11.095403 12.250691 13.926890 11.579331 9.494001 43 H 9.730046 11.174304 13.144504 11.550559 9.240093 44 H 6.035822 7.110389 9.065753 8.310217 6.115986 45 H 4.829710 5.526716 7.346536 6.682411 4.607623 46 H 5.809678 6.878675 8.454967 6.376972 4.040927 47 H 5.372874 6.965429 8.864082 7.541863 5.154627 48 H 6.703386 8.112803 9.925002 8.087720 5.702606 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987251 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494976 6.393852 6.057146 4.767436 4.407279 47 H 4.896815 6.873350 5.984933 4.911370 4.822663 48 H 3.556673 5.131637 4.543202 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499442037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000006 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3052 2483. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 0.000000083 -0.000000138 2 9 0.000000271 0.000000640 0.000000429 3 9 0.000000120 0.000000808 0.000000137 4 8 0.000000035 0.000000054 0.000000006 5 7 0.000000173 0.000000057 0.000000387 6 7 0.000000348 -0.000000322 0.000000570 7 7 0.000000250 -0.000000131 0.000000783 8 7 -0.000000146 -0.000000073 -0.000000244 9 7 -0.000000467 -0.000001467 -0.000000775 10 6 0.000000274 -0.000000185 0.000000531 11 6 0.000000521 0.000000209 0.000000655 12 6 0.000000086 -0.000000045 0.000000349 13 6 0.000000107 0.000000290 0.000000071 14 6 0.000000034 0.000000324 -0.000000038 15 6 -0.000000096 0.000000490 -0.000000289 16 6 -0.000000015 0.000000166 -0.000000142 17 6 -0.000000149 -0.000000214 -0.000000211 18 6 -0.000000192 -0.000000351 -0.000000208 19 6 -0.000000348 -0.000001264 -0.000000637 20 6 -0.000000190 -0.000000570 -0.000000332 21 6 -0.000000226 -0.000000763 -0.000000378 22 6 -0.000000261 -0.000001014 -0.000000522 23 6 -0.000000341 -0.000001038 -0.000000561 24 6 -0.000000334 -0.000000795 -0.000000556 25 6 -0.000000207 -0.000000604 -0.000000450 26 6 0.000000083 0.000000552 0.000000126 27 6 0.000000081 0.000000576 0.000000135 28 6 0.000000161 0.000000725 0.000000310 29 6 0.000000224 0.000000988 0.000000288 30 6 0.000000223 0.000000944 0.000000403 31 6 0.000000195 0.000000679 0.000000432 32 1 0.000000257 -0.000000440 0.000000620 33 1 0.000000388 0.000000280 0.000000735 34 1 -0.000000108 0.000000010 -0.000000015 35 1 0.000000033 0.000000490 0.000000039 36 1 -0.000000130 -0.000000373 -0.000000283 37 1 -0.000000193 -0.000000765 -0.000000322 38 1 -0.000000293 -0.000001188 -0.000000488 39 1 -0.000000341 -0.000000832 -0.000000622 40 1 -0.000000248 -0.000000410 -0.000000461 41 1 0.000000014 0.000000435 0.000000010 42 1 0.000000250 0.000001141 0.000000393 43 1 0.000000281 0.000001085 0.000000508 44 1 0.000000208 0.000000251 0.000000388 45 1 0.000000120 -0.000000091 0.000000313 46 1 -0.000000180 0.000000406 -0.000000375 47 1 -0.000000171 0.000000563 -0.000000370 48 1 -0.000000072 0.000000690 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001467 RMS 0.000000465 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 0.000000044 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -3.05D-11 DEPred=-5.35D-12 R= 5.70D+00 Trust test= 5.70D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.85320854D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 -0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 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2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 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0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11130 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80829 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 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3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 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-0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.045192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964713 7.977476 6.695201 2 9 0 -2.003131 10.812763 2.790480 3 9 0 2.382343 9.359622 -0.049468 4 8 0 1.084530 8.430860 4.470821 5 7 0 1.112607 11.208241 5.094551 6 7 0 2.114114 10.936112 5.958488 7 7 0 2.699027 12.629231 4.575611 8 7 0 -0.487526 7.380560 6.491537 9 7 0 3.764017 4.202878 11.977348 10 6 0 3.038399 11.812945 5.606704 11 6 0 1.479352 12.215169 4.279699 12 6 0 -0.110893 10.438692 5.110344 13 6 0 -0.054231 9.196522 4.177880 14 6 0 -1.351264 8.341294 4.376553 15 6 0 -1.364422 7.115300 3.453925 16 6 0 -1.472841 7.893723 5.807508 17 6 0 -2.182963 7.278237 8.052161 18 6 0 -0.862866 7.032154 7.771473 19 6 0 2.980632 4.685560 11.266064 20 6 0 0.124827 6.437176 8.682567 21 6 0 -0.109505 6.367914 10.064139 22 6 0 0.820641 5.792465 10.914128 23 6 0 2.016762 5.277899 10.392548 24 6 0 2.266448 5.349233 9.015125 25 6 0 1.326676 5.924062 8.173671 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183174 9.291834 1.968386 28 6 0 1.294981 9.718863 0.653794 29 6 0 0.327566 10.500703 0.041343 30 6 0 -0.791200 10.863453 0.784793 31 6 0 -0.900688 10.436251 2.098346 32 1 0 3.989761 11.868495 6.118728 33 1 0 0.834737 12.611517 3.507619 34 1 0 0.911039 7.992850 5.326943 35 1 0 -2.211544 8.973722 4.140459 36 1 0 -2.733147 7.070314 8.958609 37 1 0 -1.019368 6.782838 10.485363 38 1 0 0.631904 5.746191 11.981249 39 1 0 3.191830 4.951970 8.611893 40 1 0 1.515532 5.972933 7.107174 41 1 0 1.958841 8.682252 2.414589 42 1 0 0.449150 10.815763 -0.988881 43 1 0 -1.580381 11.473000 0.358539 44 1 0 -0.939879 11.090007 4.828549 45 1 0 -0.258189 10.114531 6.141987 46 1 0 -0.481602 6.497544 3.633681 47 1 0 -2.257015 6.511264 3.636150 48 1 0 -1.367275 7.422568 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920400 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642175 4.246252 4.793739 0.000000 5 N 5.442836 3.895250 5.611645 2.846696 0.000000 6 N 5.923745 5.196460 6.217138 3.090224 1.350354 7 N 7.629511 5.347573 5.672917 4.499323 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377573 9 N 9.350106 12.702327 13.158470 9.022385 10.172413 10 C 7.206456 5.860760 6.200120 4.067719 2.082461 11 C 6.598667 4.038837 5.264146 3.809647 1.346250 12 C 4.088233 3.016995 5.831318 2.422687 1.445479 13 C 4.036569 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008108 5.879326 2.439262 3.847801 15 C 3.716201 3.810426 5.599018 2.960091 5.057618 16 C 1.738016 4.231366 7.163482 2.935199 4.263670 17 C 1.715054 6.341175 9.529458 4.983076 5.920572 18 C 2.543572 6.356374 8.781549 4.079587 5.339298 19 C 8.190032 11.585164 12.257490 7.987352 9.171829 20 C 3.983391 7.641377 9.480797 4.757584 6.050837 21 C 4.700282 8.732045 10.837189 6.080022 7.044084 22 C 6.074745 9.958450 11.634602 6.967566 7.955084 23 C 6.765588 10.226714 11.217389 6.773261 8.003451 24 C 6.297202 9.318029 9.912795 5.616409 7.143544 25 C 4.981807 7.997859 8.974270 4.478143 6.119588 26 C 5.266006 2.375623 3.626511 2.358307 3.022820 27 C 6.424585 3.625135 2.348262 2.648243 3.667493 28 C 7.594473 4.079165 1.343870 4.033973 4.687412 29 C 7.840893 3.617635 2.352110 4.947476 5.162540 30 C 6.927189 2.343956 3.609552 4.798195 4.724127 31 C 5.606857 1.355061 4.068234 3.686641 3.691419 32 H 7.989810 6.935890 6.850174 4.793048 3.124562 33 H 6.787550 3.435593 5.061894 4.297447 2.136527 34 H 4.110210 4.783089 5.739215 0.977188 3.230074 35 H 2.843673 2.290840 6.229623 3.356775 4.117444 36 H 2.449404 7.251527 10.609176 6.046981 6.844210 37 H 4.424574 8.741814 11.366359 6.581571 7.293173 38 H 6.771750 10.820527 12.683023 7.988670 8.802936 39 H 7.122529 9.758348 9.752017 5.804469 7.472335 40 H 4.925497 7.378265 7.964832 3.630086 5.623296 41 H 6.562144 4.514155 2.590321 2.248490 3.778747 42 H 8.874427 4.505248 2.596165 5.991645 6.132076 43 H 7.368063 2.555185 4.509546 5.767775 5.454548 44 H 4.155983 2.315403 6.150320 3.361140 2.073026 45 H 3.492610 3.842518 6.773213 2.725883 2.042647 46 H 4.210576 4.652650 5.473505 2.625125 5.183273 47 H 3.465315 4.391185 6.574235 3.943025 5.961785 48 H 4.611171 3.470748 4.882391 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437863 6.432219 0.000000 9 N 9.180702 11.266026 7.633308 0.000000 10 C 1.321701 1.358178 5.732462 9.951118 0.000000 11 C 2.203915 1.321597 5.668711 11.343293 2.086470 12 C 2.432577 3.602784 3.376643 10.052663 3.471741 13 C 3.301281 4.418383 2.972957 10.017344 4.295529 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742095 6.940694 3.172759 10.364932 6.788753 16 C 4.705866 6.430170 1.304637 8.894602 5.979290 17 C 6.019002 8.034511 2.306626 7.760895 7.335289 18 C 5.233565 7.363958 1.378587 6.863107 6.539270 19 C 8.245642 10.389580 6.487468 1.163013 9.101171 20 C 5.623015 7.863532 2.462835 5.393642 6.844613 21 C 6.532173 8.787256 3.732537 4.832382 7.708851 22 C 7.258688 9.510337 4.877772 3.510083 8.326667 23 C 7.189280 9.399166 5.090238 2.592327 8.164244 24 C 6.370200 8.537844 4.251959 3.511639 7.347980 25 C 5.536041 7.732314 2.870938 4.834363 6.648178 26 C 4.037253 4.386133 4.430075 11.353622 4.670802 27 C 4.414886 4.498183 5.186820 11.521178 4.799502 28 C 5.503858 5.081558 6.536378 12.835307 5.652964 29 C 6.196285 5.542026 7.211427 13.926234 6.328020 30 C 5.934075 5.447013 6.692510 13.798063 6.230424 31 C 4.923372 4.889167 5.367316 12.578119 5.451631 32 H 2.100731 2.150797 6.350327 9.650703 1.081825 33 H 3.232730 2.148603 6.165636 12.289109 3.146427 34 H 3.241764 5.025677 1.920199 8.168920 4.381445 35 H 5.086012 6.137247 3.322345 10.949206 6.145971 36 H 6.887747 8.923045 3.350449 7.716743 8.187708 37 H 6.896448 9.106698 4.073177 5.635865 8.097455 38 H 8.087390 10.319531 5.836199 3.491699 9.123133 39 H 6.634153 8.687621 4.891995 3.494971 7.491841 40 H 5.129418 7.219126 2.524414 5.648661 6.219026 41 H 4.202762 4.560321 4.929566 10.713067 4.599595 42 H 7.145104 6.270102 8.284603 14.927882 7.155440 43 H 6.730302 6.118325 7.453594 14.711015 6.999423 44 H 3.259957 3.959145 4.090251 10.984740 4.117629 45 H 2.517238 4.185974 2.765751 9.229150 3.746817 46 H 5.642992 6.971458 2.991170 9.638857 6.673584 47 H 6.639224 7.929341 3.469871 10.543105 7.748052 48 H 6.090167 6.953730 4.180069 11.327862 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544808 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452021 2.969479 2.522980 1.504239 2.481340 17 C 7.212303 4.789179 4.818856 3.915598 4.673364 18 C 6.673987 4.387661 4.272269 3.671221 4.347377 19 C 10.380662 8.974906 8.933169 8.921607 9.263511 20 C 7.389532 5.369215 5.285665 4.934194 5.478723 21 C 8.377028 6.411811 6.530859 6.146937 6.769662 22 C 9.257466 7.492602 7.598029 7.345311 7.885368 23 C 9.261827 7.685205 7.633263 7.544547 7.934288 24 C 8.377640 6.841173 6.601978 6.599744 6.872347 25 C 7.400295 5.642026 5.346236 5.237602 5.562109 26 C 3.316566 2.517995 1.524987 2.537873 2.998597 27 C 3.738420 3.586334 2.534190 3.623005 3.665293 28 C 4.405988 4.728157 3.809514 4.770665 4.657435 29 C 4.714835 5.088306 4.354032 5.125969 5.096028 30 C 4.381428 4.399276 3.851600 4.424443 4.636972 31 C 3.686115 3.113826 2.564738 3.127633 3.616817 32 H 3.131193 4.458312 5.221131 6.633467 7.639458 33 H 1.081077 2.860789 3.591895 4.875290 5.920101 34 H 4.387218 2.659587 1.923776 2.478441 3.075063 35 H 4.914171 2.738530 2.169110 1.093521 2.154688 36 H 8.130613 5.747289 5.878156 4.951790 5.672475 37 H 8.617661 6.563644 6.822148 6.313201 7.047745 38 H 10.093548 8.353481 8.559681 8.276408 8.864256 39 H 8.628705 7.298831 6.943601 7.075685 7.214157 40 H 6.852842 5.155152 4.629950 4.613453 4.790132 41 H 4.023685 3.825699 2.725092 3.862946 3.818330 42 H 5.547755 6.136479 5.437900 6.176760 6.059786 43 H 5.028745 5.080240 4.700942 5.099462 5.349543 44 H 2.723950 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078973 4.224997 2.786266 2.169696 1.092385 47 H 6.849023 4.712088 3.515158 2.172001 1.093063 48 H 5.880956 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029186 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402391 26 C 3.865349 6.248256 5.758514 10.297919 6.766873 27 C 4.873190 7.238630 6.555017 10.530690 7.372204 28 C 6.128029 8.531623 7.907974 11.865742 8.752138 29 C 6.579245 8.992233 8.555867 12.917004 9.551131 30 C 5.874657 8.222251 7.968543 12.737743 9.099773 31 C 4.533177 6.860408 6.616167 11.497049 7.771502 32 H 6.762817 7.931655 7.047677 8.894265 7.142143 33 H 5.733410 7.629105 7.224375 11.296863 8.087431 34 H 2.433855 4.184535 3.169448 7.105951 3.781331 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829289 2.742234 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134986 6.275433 9.765562 6.905905 42 H 7.643511 10.058954 9.632283 13.934542 10.621399 43 H 6.520280 8.783562 8.671074 13.632544 9.877079 44 H 3.385062 5.144562 5.013272 9.890852 6.134810 45 H 2.553281 3.924039 3.538630 8.137558 4.485999 46 H 2.767200 4.798654 4.189570 8.574592 5.085534 47 H 2.690895 4.482733 4.394983 9.433013 5.580769 48 H 3.436289 5.707286 5.403939 10.242483 6.526969 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039559 9.081597 9.037364 7.929045 6.717929 27 C 8.704110 9.612665 9.368727 8.147031 7.061731 28 C 10.087419 10.996184 10.727836 9.484159 8.423187 29 C 10.850226 11.858672 11.716591 10.527377 9.385021 30 C 10.333481 11.441870 11.462636 10.367940 9.136657 31 C 8.979487 10.111664 10.193817 9.151521 7.888636 32 H 7.913699 8.364050 8.099026 7.338917 6.830161 33 H 9.102863 10.067574 10.128247 9.226223 8.169217 34 H 5.111062 6.005540 5.852686 4.735877 3.543515 35 H 6.804321 8.074474 8.403945 7.546635 6.171404 36 H 2.932416 4.252807 5.275469 5.287842 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255291 9.049228 8.674146 7.400723 6.416718 42 H 11.927476 12.924904 12.753912 11.544074 10.423586 43 H 11.064540 12.225132 12.328830 11.279853 10.015886 44 H 7.099231 8.258188 8.572072 7.795155 6.558514 45 H 5.426096 6.528205 6.829032 6.110383 4.919306 46 H 6.442519 7.429529 7.308327 6.150637 4.920392 47 H 6.778746 7.934583 8.089207 7.123581 5.811776 48 H 7.832748 8.935558 8.935730 7.822551 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641973 5.633956 6.461290 7.226143 7.233157 33 H 3.159576 3.675724 4.089449 4.089968 3.621213 34 H 3.196343 3.611277 4.996484 5.879399 5.636409 35 H 2.764714 4.042673 5.000778 5.057816 4.104748 36 H 7.302339 8.314802 9.602634 10.032605 9.217935 37 H 8.342169 9.147959 10.518375 11.167556 10.526374 38 H 10.059766 10.636396 12.022190 12.855325 12.392426 39 H 8.152428 8.185677 9.468508 10.604092 10.586484 40 H 5.899052 6.126394 7.465035 8.475726 8.319297 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987087 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654140 4.734223 5.439202 5.222372 47 H 4.008190 4.727356 5.639132 5.959724 5.405589 48 H 2.666692 3.192154 3.927898 4.235061 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490863 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012592 4.964660 0.000000 35 H 2.833295 7.123864 4.786843 3.481433 0.000000 36 H 7.858157 8.734126 8.552661 5.226869 5.206688 37 H 9.148965 8.367962 9.279015 5.639140 6.817556 38 H 11.046143 9.117399 10.907623 7.028883 8.943162 39 H 9.447345 7.395328 9.501482 5.023928 8.084841 40 H 7.130756 6.469659 7.582287 2.759475 5.630029 41 H 3.369485 5.291259 4.230537 3.170957 4.522797 42 H 3.390732 8.010136 4.857151 6.933383 6.064861 43 H 2.136296 8.022636 4.128647 6.557717 4.576863 44 H 2.807658 5.154800 2.684979 3.642345 2.563056 45 H 4.106987 4.595869 3.790689 2.555958 3.020455 46 H 4.248093 7.417255 6.255343 2.653776 3.062839 47 H 4.428316 8.595658 6.840215 3.884642 2.513980 48 H 3.064999 7.890094 5.743617 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713091 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809931 10.094662 7.337700 5.436661 42 H 11.095402 12.250686 13.926889 11.579344 9.494013 43 H 9.730042 11.174297 13.144502 11.550570 9.240102 44 H 6.035821 7.110385 9.065760 8.310247 6.116014 45 H 4.829703 5.526707 7.346540 6.682447 4.607658 46 H 5.809680 6.878672 8.454959 6.376951 4.040906 47 H 5.372877 6.965432 8.864078 7.541839 5.154602 48 H 6.703388 8.112802 9.924997 8.087704 5.702591 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475161 5.987245 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494982 6.393856 6.057147 4.767436 4.407279 47 H 4.896820 6.873350 5.984930 4.911369 4.822660 48 H 3.556675 5.131638 4.543202 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495420602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000006 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2632. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3144 1656. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2632. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2432 565. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 0.000000064 -0.000000112 2 9 0.000000210 0.000000720 0.000000337 3 9 0.000000118 0.000000789 0.000000175 4 8 -0.000000046 0.000000160 -0.000000030 5 7 0.000000290 -0.000000036 0.000000551 6 7 0.000000113 -0.000000185 0.000000349 7 7 0.000000463 0.000000017 0.000000710 8 7 -0.000000052 -0.000000163 -0.000000144 9 7 -0.000000392 -0.000001473 -0.000000715 10 6 0.000000309 -0.000000354 0.000000676 11 6 0.000000170 0.000000028 0.000000674 12 6 0.000000221 0.000000227 0.000000307 13 6 0.000000057 0.000000271 0.000000153 14 6 -0.000000039 0.000000353 -0.000000056 15 6 -0.000000116 0.000000519 -0.000000237 16 6 -0.000000142 0.000000045 -0.000000108 17 6 -0.000000081 -0.000000268 -0.000000282 18 6 -0.000000102 -0.000000274 -0.000000315 19 6 -0.000000381 -0.000001298 -0.000000662 20 6 -0.000000228 -0.000000539 -0.000000428 21 6 -0.000000227 -0.000000797 -0.000000422 22 6 -0.000000347 -0.000000999 -0.000000434 23 6 -0.000000306 -0.000001017 -0.000000571 24 6 -0.000000283 -0.000000806 -0.000000602 25 6 -0.000000313 -0.000000532 -0.000000458 26 6 0.000000187 0.000000464 0.000000234 27 6 0.000000076 0.000000527 0.000000172 28 6 0.000000125 0.000000797 0.000000175 29 6 0.000000216 0.000000950 0.000000388 30 6 0.000000238 0.000000934 0.000000427 31 6 0.000000164 0.000000732 0.000000296 32 1 0.000000331 -0.000000449 0.000000624 33 1 0.000000372 0.000000323 0.000000744 34 1 0.000000014 -0.000000060 -0.000000164 35 1 0.000000061 0.000000439 0.000000084 36 1 -0.000000181 -0.000000331 -0.000000281 37 1 -0.000000189 -0.000000797 -0.000000319 38 1 -0.000000296 -0.000001199 -0.000000494 39 1 -0.000000329 -0.000000795 -0.000000610 40 1 -0.000000225 -0.000000383 -0.000000426 41 1 0.000000047 0.000000369 0.000000058 42 1 0.000000251 0.000001144 0.000000416 43 1 0.000000313 0.000001084 0.000000511 44 1 0.000000269 0.000000196 0.000000516 45 1 0.000000158 -0.000000047 0.000000254 46 1 -0.000000162 0.000000397 -0.000000360 47 1 -0.000000165 0.000000548 -0.000000384 48 1 -0.000000081 0.000000704 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001473 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000047 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 7.28D-11 DEPred=-5.05D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.17320022D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 -0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00001 0.00001 -1.56632 D15 2.57043 0.00000 0.00000 0.00000 0.00000 2.57044 D16 0.53113 0.00000 0.00000 0.00000 0.00000 0.53114 D17 1.54005 0.00000 0.00000 0.00000 0.00000 1.54006 D18 -0.60637 -0.00000 0.00000 0.00000 0.00000 -0.60637 D19 -2.64567 -0.00000 0.00000 0.00000 0.00000 -2.64567 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 -0.00000 0.00000 0.00000 0.00000 0.91814 D31 3.03379 -0.00000 0.00000 0.00000 0.00000 3.03379 D32 -1.13545 0.00000 0.00000 0.00001 0.00001 -1.13545 D33 3.04830 -0.00000 0.00000 0.00000 0.00000 3.04831 D34 -1.11923 -0.00000 0.00000 0.00001 0.00001 -1.11923 D35 0.99471 0.00000 0.00000 0.00001 0.00001 0.99472 D36 -1.14767 -0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 0.00000 0.00000 0.00001 0.00001 0.96798 D38 3.08192 0.00000 0.00000 0.00001 0.00001 3.08193 D39 -1.05376 0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11130 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 -0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36132 0.00000 0.00000 0.00001 0.00001 2.36133 D64 -0.80829 0.00000 0.00000 0.00001 0.00001 -0.80828 D65 -1.77117 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34241 0.00000 0.00000 0.00001 0.00001 1.34242 D67 0.30102 0.00000 0.00000 0.00001 0.00001 0.30104 D68 -2.86859 0.00000 0.00000 0.00001 0.00001 -2.86857 D69 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 0.00000 0.00000 0.00000 0.00000 3.10316 D72 -0.02292 -0.00000 0.00000 0.00000 0.00000 -0.02292 D73 2.86903 0.00000 0.00000 0.00002 0.00002 2.86904 D74 -0.27416 0.00000 0.00000 0.00002 0.00002 -0.27414 D75 -0.28888 0.00000 0.00000 0.00002 0.00002 -0.28886 D76 2.85112 0.00000 0.00000 0.00002 0.00002 2.85114 D77 3.12941 0.00000 0.00000 0.00000 0.00000 3.12941 D78 -0.03135 0.00000 0.00000 0.00000 0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 0.00000 0.00000 -0.01061 D80 3.11181 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D82 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D83 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D85 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D86 3.13838 0.00000 0.00000 -0.00000 -0.00000 3.13838 D87 -3.11634 0.00000 0.00000 -0.00000 -0.00000 -3.11634 D88 0.01571 -0.00000 0.00000 -0.00000 -0.00000 0.01571 D89 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D90 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D96 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D98 -3.13350 -0.00000 0.00000 -0.00000 -0.00000 -3.13350 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 0.00000 0.00000 -3.12804 D102 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.833709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964723 7.977456 6.695194 2 9 0 -2.003124 10.812779 2.790490 3 9 0 2.382333 9.359612 -0.049472 4 8 0 1.084524 8.430848 4.470814 5 7 0 1.112618 11.208229 5.094553 6 7 0 2.114131 10.936089 5.958478 7 7 0 2.699040 12.629214 4.575606 8 7 0 -0.487531 7.380559 6.491536 9 7 0 3.764029 4.202921 11.977359 10 6 0 3.038418 11.812919 5.606690 11 6 0 1.479359 12.215160 4.279704 12 6 0 -0.110885 10.438683 5.110350 13 6 0 -0.054233 9.196517 4.177880 14 6 0 -1.351270 8.341295 4.376552 15 6 0 -1.364437 7.115305 3.453919 16 6 0 -1.472847 7.893717 5.807505 17 6 0 -2.182972 7.278218 8.052154 18 6 0 -0.862872 7.032146 7.771469 19 6 0 2.980640 4.685593 11.266072 20 6 0 0.124823 6.437176 8.682565 21 6 0 -0.109521 6.367891 10.064134 22 6 0 0.820628 5.792452 10.914127 23 6 0 2.016766 5.277920 10.392553 24 6 0 2.266465 5.349277 9.015133 25 6 0 1.326689 5.924094 8.173676 26 6 0 0.066392 9.648061 2.726280 27 6 0 1.183167 9.291827 1.968384 28 6 0 1.294975 9.718860 0.653793 29 6 0 0.327565 10.500710 0.041347 30 6 0 -0.791195 10.863467 0.784801 31 6 0 -0.900686 10.436261 2.098352 32 1 0 3.989786 11.868460 6.118706 33 1 0 0.834739 12.611518 3.507634 34 1 0 0.911035 7.992837 5.326936 35 1 0 -2.211547 8.973729 4.140463 36 1 0 -2.733158 7.070290 8.958598 37 1 0 -1.019398 6.782788 10.485354 38 1 0 0.631880 5.746161 11.981245 39 1 0 3.191860 4.952040 8.611907 40 1 0 1.515557 5.972983 7.107182 41 1 0 1.958830 8.682237 2.414584 42 1 0 0.449151 10.815774 -0.988875 43 1 0 -1.580372 11.473022 0.358550 44 1 0 -0.939871 11.090003 4.828565 45 1 0 -0.258175 10.114518 6.141992 46 1 0 -0.481619 6.497545 3.633669 47 1 0 -2.257031 6.511273 3.636142 48 1 0 -1.367291 7.422578 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920411 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246253 4.793735 0.000000 5 N 5.442854 3.895245 5.611644 2.846697 0.000000 6 N 5.923768 5.196455 6.217127 3.090221 1.350354 7 N 7.629529 5.347562 5.672913 4.499324 2.192085 8 N 2.556217 5.270190 7.411987 2.767269 4.377567 9 N 9.350107 12.702317 13.158465 9.022379 10.172381 10 C 7.206478 5.860752 6.200107 4.067717 2.082461 11 C 6.598682 4.038827 5.264150 3.809651 1.346250 12 C 4.088247 3.016997 5.831319 2.422687 1.445478 13 C 4.036574 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008113 5.879323 2.439262 3.847802 15 C 3.716192 3.810430 5.599012 2.960091 5.057618 16 C 1.738015 4.231371 7.163479 2.935200 4.263674 17 C 1.715054 6.341181 9.529456 4.983079 5.920583 18 C 2.543572 6.356376 8.781547 4.079588 5.339298 19 C 8.190033 11.585155 12.257486 7.987347 9.171801 20 C 3.983391 7.641376 9.480794 4.757583 6.050828 21 C 4.700280 8.732048 10.837193 6.080030 7.044092 22 C 6.074744 9.958451 11.634605 6.967571 7.955082 23 C 6.765589 10.226708 11.217385 6.773258 8.003428 24 C 6.297204 9.318017 9.912784 5.616396 7.143503 25 C 4.981809 7.997849 8.974259 4.478129 6.119551 26 C 5.266010 2.375624 3.626511 2.358305 3.022818 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033970 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162536 30 C 6.927195 2.343956 3.609552 4.798193 4.724122 31 C 5.606864 1.355061 4.068234 3.686640 3.691415 32 H 7.989834 6.935882 6.850156 4.793044 3.124563 33 H 6.787561 3.435582 5.061910 4.297454 2.136527 34 H 4.110215 4.783091 5.739211 0.977188 3.230075 35 H 2.843674 2.290846 6.229622 3.356775 4.117444 36 H 2.449403 7.251534 10.609174 6.046985 6.844222 37 H 4.424572 8.741824 11.366369 6.581586 7.293200 38 H 6.771748 10.820529 12.683030 7.988679 8.802944 39 H 7.122531 9.758331 9.752000 5.804448 7.472277 40 H 4.925500 7.378251 7.964814 3.630058 5.623241 41 H 6.562142 4.514155 2.590321 2.248486 3.778749 42 H 8.874430 4.505248 2.596166 5.991643 6.132072 43 H 7.368071 2.555185 4.509547 5.767774 5.454542 44 H 4.155993 2.315407 6.150328 3.361141 2.073026 45 H 3.492631 3.842524 6.773211 2.725880 2.042647 46 H 4.210567 4.652653 5.473497 2.625124 5.183273 47 H 3.465302 4.391190 6.574229 3.943024 5.961786 48 H 4.611163 3.470751 4.882387 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180667 11.265991 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951080 0.000000 11 C 2.203915 1.321597 5.668706 11.343262 2.086470 12 C 2.432576 3.602784 3.376635 10.052636 3.471741 13 C 3.301279 4.418382 2.972954 10.017334 4.295527 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742094 6.940692 3.172766 10.364950 6.788750 16 C 4.705872 6.430174 1.304637 8.894602 5.979296 17 C 6.019019 8.034524 2.306626 7.760896 7.335307 18 C 5.233570 7.363961 1.378587 6.863107 6.539275 19 C 8.245611 10.389550 6.487468 1.163013 9.101138 20 C 5.623008 7.863525 2.462835 5.393643 6.844608 21 C 6.532188 8.787270 3.732539 4.832382 7.708869 22 C 7.258692 9.510341 4.877773 3.510083 8.326674 23 C 7.189255 9.399143 5.090238 2.592327 8.164219 24 C 6.370151 8.537799 4.251958 3.511639 7.347930 25 C 5.535997 7.732275 2.870936 4.834363 6.648135 26 C 4.037246 4.386128 4.430074 11.353614 4.670794 27 C 4.414877 4.498181 5.186818 11.521171 4.799493 28 C 5.503848 5.081552 6.536376 12.835301 5.652952 29 C 6.196274 5.542014 7.211426 13.926227 6.328006 30 C 5.934065 5.447000 6.692510 13.798054 6.230411 31 C 4.923364 4.889157 5.367316 12.578111 5.451620 32 H 2.100731 2.150797 6.350325 9.650662 1.081825 33 H 3.232730 2.148603 6.165631 12.289080 3.146427 34 H 3.241762 5.025679 1.920199 8.168915 4.381444 35 H 5.086013 6.137245 3.322344 10.949203 6.145971 36 H 6.887767 8.923062 3.350449 7.716746 8.187730 37 H 6.896487 9.106734 4.073180 5.635865 8.097497 38 H 8.087407 10.319547 5.836201 3.491699 9.123153 39 H 6.634081 8.687554 4.891993 3.494972 7.491764 40 H 5.129351 7.219067 2.524410 5.648661 6.218958 41 H 4.202755 4.560323 4.929562 10.713061 4.599589 42 H 7.145093 6.270089 8.284602 14.927876 7.155424 43 H 6.730293 6.118309 7.453595 14.711007 6.999409 44 H 3.259957 3.959145 4.090240 10.984709 4.117630 45 H 2.517239 4.185974 2.765740 9.229117 3.746817 46 H 5.642989 6.971456 2.991179 9.638880 6.673581 47 H 6.639224 7.929340 3.469879 10.543129 7.748051 48 H 6.090164 6.953726 4.180075 11.327880 6.995301 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522981 1.504239 2.481340 17 C 7.212312 4.789185 4.818858 3.915598 4.673361 18 C 6.673987 4.387657 4.272268 3.671221 4.347381 19 C 10.380634 8.974881 8.933160 8.921608 9.263527 20 C 7.389524 5.369203 5.285661 4.934194 5.478732 21 C 8.377036 6.411812 6.530862 6.146939 6.769667 22 C 9.257466 7.492596 7.598029 7.345313 7.885376 23 C 9.261805 7.685183 7.633256 7.544548 7.934303 24 C 8.377600 6.841139 6.601963 6.599744 6.872366 25 C 7.400260 5.641994 5.346221 5.237602 5.562127 26 C 3.316565 2.517996 1.524988 2.537873 2.998596 27 C 3.738423 3.586335 2.534189 3.623003 3.665289 28 C 4.405989 4.728159 3.809513 4.770663 4.657432 29 C 4.714831 5.088308 4.354032 5.125969 5.096026 30 C 4.381420 4.399277 3.851600 4.424445 4.636972 31 C 3.686108 3.113828 2.564739 3.127635 3.616818 32 H 3.131193 4.458311 5.221127 6.633466 7.639455 33 H 1.081077 2.860789 3.591898 4.875290 5.920102 34 H 4.387220 2.659585 1.923776 2.478443 3.075065 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130624 5.747296 5.878159 4.951789 5.672471 37 H 8.617689 6.563660 6.822159 6.313204 7.047744 38 H 10.093558 8.353482 8.559685 8.276410 8.864262 39 H 8.628648 7.298786 6.943579 7.075685 7.214180 40 H 6.852790 5.155107 4.629927 4.613452 4.790156 41 H 4.023694 3.825699 2.725091 3.862942 3.818323 42 H 5.547751 6.136480 5.437900 6.176761 6.059784 43 H 5.028735 5.080241 4.700943 5.099465 5.349545 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730560 4.176701 46 H 6.078974 4.224997 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758513 10.297912 6.766870 27 C 4.873189 7.238630 6.555015 10.530684 7.372201 28 C 6.128028 8.531622 7.907973 11.865737 8.752136 29 C 6.579246 8.992234 8.555867 12.916998 9.551129 30 C 5.874659 8.222255 7.968544 12.737736 9.099771 31 C 4.533179 6.860411 6.616168 11.497041 7.771500 32 H 6.762824 7.931676 7.047684 8.894231 7.142139 33 H 5.733411 7.629110 7.224373 11.296838 8.087422 34 H 2.433858 4.184540 3.169451 7.105946 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829291 2.742229 2.729808 4.583454 2.163039 38 H 6.867091 5.070340 4.648683 2.674500 3.408210 39 H 6.186892 5.883302 4.634008 2.675855 3.408422 40 H 3.782716 4.034318 2.687011 4.593496 2.152080 41 H 4.889794 7.134983 6.275430 9.765557 6.905901 42 H 7.643512 10.058955 9.632283 13.934536 10.621397 43 H 6.520283 8.783567 8.671076 13.632537 9.877078 44 H 3.385060 5.144563 5.013264 9.890823 6.134793 45 H 2.553285 3.924049 3.538625 8.137527 4.485983 46 H 2.767200 4.798652 4.189576 8.574613 5.085546 47 H 2.690895 4.482727 4.394988 9.433035 5.580780 48 H 3.436289 5.707283 5.403943 10.242499 6.526977 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039563 9.081598 9.037358 7.929032 6.717917 27 C 8.704115 9.612667 9.368722 8.147019 7.061719 28 C 10.087424 10.996187 10.727832 9.484148 8.423176 29 C 10.850230 11.858673 11.716586 10.527366 9.385011 30 C 10.333485 11.441871 11.462630 10.367929 9.136647 31 C 8.979491 10.111664 10.193810 9.151509 7.888625 32 H 7.913721 8.364060 8.099000 7.338861 6.830115 33 H 9.102868 10.067571 10.128226 9.226188 8.169186 34 H 5.111070 6.005545 5.852683 4.735864 3.543501 35 H 6.804321 8.074473 8.403943 7.546632 6.171401 36 H 2.932412 4.252805 5.275471 5.287846 4.290947 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255295 9.049231 8.674141 7.400711 6.416705 42 H 11.927480 12.924907 12.753907 11.544064 10.423577 43 H 11.064544 12.225133 12.328824 11.279843 10.015877 44 H 7.099226 8.258175 8.572046 7.795119 6.558481 45 H 5.426095 6.528195 6.829004 6.110341 4.919266 46 H 6.442527 7.429541 7.308347 6.150663 4.920416 47 H 6.778749 7.934592 8.089227 7.123609 5.811802 48 H 7.832753 8.935567 8.935745 7.822570 6.540420 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641963 5.633943 6.461273 7.226125 7.233141 33 H 3.159580 3.675737 4.089461 4.089973 3.621210 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104751 36 H 7.302341 8.314801 9.602633 10.032606 9.217938 37 H 8.342180 9.147970 10.518385 11.167566 10.526384 38 H 10.059771 10.636402 12.022196 12.855330 12.392430 39 H 8.152409 8.185658 9.468491 10.604075 10.586467 40 H 5.899033 6.126374 7.465017 8.475710 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871217 3.381105 2.164771 1.084457 44 H 2.740687 3.990158 4.929836 4.987095 4.052833 45 H 3.462661 4.491469 5.717442 6.140856 5.435489 46 H 3.324067 3.654134 4.734217 5.439199 5.222371 47 H 4.008189 4.727352 5.639128 5.959723 5.405591 48 H 2.666691 3.192150 3.927895 4.235059 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490851 0.000000 33 H 3.119217 4.162229 0.000000 34 H 4.435809 5.012590 4.964664 0.000000 35 H 2.833298 7.123864 4.786840 3.481435 0.000000 36 H 7.858161 8.734152 8.552667 5.226874 5.206686 37 H 9.148976 8.368011 9.279035 5.639155 6.817557 38 H 11.046147 9.117425 10.907629 7.028891 8.943161 39 H 9.447328 7.395242 9.501433 5.023907 8.084838 40 H 7.130740 6.469587 7.582243 2.759445 5.630027 41 H 3.369485 5.291249 4.230554 3.170952 4.522795 42 H 3.390732 8.010115 4.857156 6.933381 6.064863 43 H 2.136296 8.022619 4.128639 6.557717 4.576867 44 H 2.807664 5.154801 2.684978 3.642343 2.563056 45 H 4.106990 4.595870 3.790688 2.555954 3.020460 46 H 4.248093 7.417250 6.255345 2.653778 3.062839 47 H 4.428318 8.595656 6.840215 3.884644 2.513981 48 H 3.064999 7.890087 5.743619 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301827 4.959450 4.305411 0.000000 40 H 4.762710 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809942 10.094669 7.337680 5.436638 42 H 11.095403 12.250696 13.926894 11.579328 9.493998 43 H 9.730046 11.174307 13.144506 11.550554 9.240089 44 H 6.035822 7.110393 9.065753 8.310203 6.115972 45 H 4.829714 5.526724 7.346537 6.682394 4.607605 46 H 5.809677 6.878675 8.454969 6.376981 4.040937 47 H 5.372870 6.965426 8.864082 7.541874 5.154638 48 H 6.703384 8.112802 9.925004 8.087727 5.702612 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475166 5.987253 4.531885 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494973 6.393852 6.057147 4.767436 4.407279 47 H 4.896813 6.873350 5.984934 4.911369 4.822664 48 H 3.556670 5.131636 4.543204 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2500105424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000005 -0.000010 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2822 389. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3147 761. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 0.000000088 -0.000000153 2 9 0.000000226 0.000000649 0.000000448 3 9 0.000000100 0.000000820 0.000000153 4 8 0.000000065 0.000000029 -0.000000018 5 7 0.000000233 0.000000028 0.000000422 6 7 0.000000312 -0.000000292 0.000000491 7 7 0.000000295 -0.000000076 0.000000764 8 7 -0.000000229 -0.000000016 -0.000000316 9 7 -0.000000494 -0.000001450 -0.000000801 10 6 0.000000255 -0.000000231 0.000000589 11 6 0.000000479 0.000000152 0.000000686 12 6 0.000000116 -0.000000040 0.000000409 13 6 0.000000067 0.000000313 0.000000103 14 6 0.000000015 0.000000333 -0.000000020 15 6 -0.000000097 0.000000477 -0.000000286 16 6 0.000000120 0.000000112 -0.000000112 17 6 -0.000000208 -0.000000197 -0.000000152 18 6 -0.000000193 -0.000000330 -0.000000303 19 6 -0.000000418 -0.000001222 -0.000000696 20 6 -0.000000186 -0.000000583 -0.000000294 21 6 -0.000000223 -0.000000766 -0.000000308 22 6 -0.000000146 -0.000001065 -0.000000565 23 6 -0.000000340 -0.000001047 -0.000000557 24 6 -0.000000352 -0.000000807 -0.000000442 25 6 -0.000000132 -0.000000643 -0.000000462 26 6 0.000000039 0.000000554 0.000000193 27 6 0.000000134 0.000000562 0.000000098 28 6 0.000000150 0.000000747 0.000000259 29 6 0.000000191 0.000000995 0.000000331 30 6 0.000000277 0.000000920 0.000000368 31 6 0.000000212 0.000000705 0.000000346 32 1 0.000000262 -0.000000420 0.000000621 33 1 0.000000381 0.000000290 0.000000695 34 1 -0.000000111 0.000000010 0.000000004 35 1 0.000000024 0.000000486 0.000000031 36 1 -0.000000121 -0.000000382 -0.000000268 37 1 -0.000000199 -0.000000745 -0.000000323 38 1 -0.000000293 -0.000001178 -0.000000500 39 1 -0.000000361 -0.000000836 -0.000000626 40 1 -0.000000263 -0.000000413 -0.000000475 41 1 0.000000036 0.000000429 0.000000026 42 1 0.000000249 0.000001130 0.000000416 43 1 0.000000286 0.000001071 0.000000522 44 1 0.000000197 0.000000265 0.000000355 45 1 0.000000109 -0.000000095 0.000000297 46 1 -0.000000179 0.000000404 -0.000000377 47 1 -0.000000169 0.000000571 -0.000000368 48 1 -0.000000070 0.000000692 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001450 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000055 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -8.50D-11 DEPred=-9.83D-12 R= 8.65D+00 Trust test= 8.65D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.72843074D-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= 2.25815735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 -0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 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0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.428038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964712 7.977479 6.695203 2 9 0 -2.003133 10.812759 2.790477 3 9 0 2.382346 9.359624 -0.049466 4 8 0 1.084530 8.430862 4.470822 5 7 0 1.112605 11.208244 5.094551 6 7 0 2.114109 10.936116 5.958491 7 7 0 2.699025 12.629233 4.575613 8 7 0 -0.487525 7.380560 6.491538 9 7 0 3.764016 4.202871 11.977344 10 6 0 3.038395 11.812949 5.606709 11 6 0 1.479351 12.215170 4.279699 12 6 0 -0.110895 10.438694 5.110342 13 6 0 -0.054231 9.196523 4.177880 14 6 0 -1.351264 8.341294 4.376553 15 6 0 -1.364420 7.115299 3.453926 16 6 0 -1.472840 7.893724 5.807508 17 6 0 -2.182961 7.278241 8.052163 18 6 0 -0.862865 7.032156 7.771473 19 6 0 2.980631 4.685555 11.266061 20 6 0 0.124828 6.437177 8.682567 21 6 0 -0.109500 6.367920 10.064139 22 6 0 0.820645 5.792469 10.914128 23 6 0 2.016762 5.277895 10.392546 24 6 0 2.266445 5.349225 9.015122 25 6 0 1.326673 5.924055 8.173669 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183175 9.291835 1.968387 28 6 0 1.294983 9.718863 0.653794 29 6 0 0.327567 10.500700 0.041342 30 6 0 -0.791200 10.863449 0.784791 31 6 0 -0.900689 10.436248 2.098344 32 1 0 3.989756 11.868501 6.118736 33 1 0 0.834738 12.611517 3.507616 34 1 0 0.911039 7.992853 5.326944 35 1 0 -2.211544 8.973721 4.140459 36 1 0 -2.733145 7.070318 8.958611 37 1 0 -1.019360 6.782849 10.485365 38 1 0 0.631911 5.746199 11.981250 39 1 0 3.191824 4.951956 8.611889 40 1 0 1.515527 5.972922 7.107171 41 1 0 1.958844 8.682256 2.414592 42 1 0 0.449152 10.815760 -0.988882 43 1 0 -1.580382 11.472994 0.358535 44 1 0 -0.939881 11.090009 4.828545 45 1 0 -0.258194 10.114534 6.141985 46 1 0 -0.481600 6.497544 3.633683 47 1 0 -2.257013 6.511263 3.636151 48 1 0 -1.367273 7.422566 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920399 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642174 4.246252 4.793739 0.000000 5 N 5.442833 3.895252 5.611644 2.846695 0.000000 6 N 5.923741 5.196462 6.217140 3.090225 1.350354 7 N 7.629508 5.347577 5.672917 4.499322 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377573 9 N 9.350105 12.702329 13.158468 9.022385 10.172417 10 C 7.206452 5.860764 6.200122 4.067719 2.082461 11 C 6.598665 4.038841 5.264144 3.809645 1.346250 12 C 4.088231 3.016996 5.831318 2.422687 1.445479 13 C 4.036568 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008108 5.879326 2.439262 3.847801 15 C 3.716202 3.810424 5.599019 2.960091 5.057618 16 C 1.738016 4.231366 7.163482 2.935198 4.263669 17 C 1.715054 6.341175 9.529458 4.983075 5.920569 18 C 2.543572 6.356375 8.781548 4.079586 5.339297 19 C 8.190032 11.585166 12.257488 7.987352 9.171833 20 C 3.983391 7.641378 9.480795 4.757583 6.050838 21 C 4.700282 8.732045 10.837186 6.080019 7.044081 22 C 6.074745 9.958451 11.634600 6.967564 7.955082 23 C 6.765588 10.226716 11.217387 6.773261 8.003454 24 C 6.297202 9.318032 9.912794 5.616411 7.143551 25 C 4.981807 7.997862 8.974270 4.478146 6.119595 26 C 5.266006 2.375623 3.626511 2.358306 3.022821 27 C 6.424585 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033973 4.687413 29 C 7.840893 3.617635 2.352109 4.947476 5.162541 30 C 6.927189 2.343956 3.609552 4.798195 4.724129 31 C 5.606857 1.355062 4.068234 3.686641 3.691421 32 H 7.989805 6.935893 6.850178 4.793048 3.124562 33 H 6.787550 3.435598 5.061890 4.297445 2.136527 34 H 4.110209 4.783089 5.739216 0.977188 3.230073 35 H 2.843673 2.290840 6.229624 3.356775 4.117444 36 H 2.449404 7.251528 10.609176 6.046980 6.844207 37 H 4.424575 8.741813 11.366355 6.581567 7.293165 38 H 6.771750 10.820527 12.683020 7.988667 8.802932 39 H 7.122528 9.758352 9.752018 5.804473 7.472345 40 H 4.925496 7.378268 7.964834 3.630091 5.623306 41 H 6.562145 4.514155 2.590321 2.248490 3.778746 42 H 8.874427 4.505248 2.596165 5.991645 6.132077 43 H 7.368063 2.555185 4.509546 5.767775 5.454550 44 H 4.155983 2.315403 6.150318 3.361140 2.073026 45 H 3.492606 3.842518 6.773213 2.725884 2.042647 46 H 4.210577 4.652649 5.473506 2.625126 5.183273 47 H 3.465318 4.391183 6.574236 3.943025 5.961785 48 H 4.611173 3.470747 4.882393 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432219 0.000000 9 N 9.180707 11.266029 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951122 0.000000 11 C 2.203915 1.321597 5.668711 11.343297 2.086470 12 C 2.432577 3.602784 3.376645 10.052668 3.471741 13 C 3.301282 4.418383 2.972957 10.017346 4.295530 14 C 4.609169 5.901770 2.478349 10.053092 5.730164 15 C 5.742095 6.940695 3.172757 10.364929 6.788754 16 C 4.705864 6.430169 1.304637 8.894601 5.979289 17 C 6.018997 8.034507 2.306626 7.760895 7.335284 18 C 5.233563 7.363956 1.378587 6.863106 6.539267 19 C 8.245646 10.389582 6.487468 1.163013 9.101174 20 C 5.623014 7.863531 2.462835 5.393642 6.844612 21 C 6.532167 8.787251 3.732536 4.832382 7.708845 22 C 7.258684 9.510333 4.877771 3.510083 8.326663 23 C 7.189282 9.399168 5.090238 2.592327 8.164245 24 C 6.370209 8.537850 4.251959 3.511639 7.347988 25 C 5.536048 7.732320 2.870939 4.834363 6.648184 26 C 4.037255 4.386135 4.430075 11.353622 4.670805 27 C 4.414888 4.498184 5.186820 11.521177 4.799504 28 C 5.503861 5.081560 6.536378 12.835306 5.652968 29 C 6.196288 5.542029 7.211426 13.926234 6.328025 30 C 5.934078 5.447017 6.692510 13.798063 6.230429 31 C 4.923374 4.889170 5.367316 12.578121 5.451634 32 H 2.100731 2.150797 6.350326 9.650706 1.081825 33 H 3.232730 2.148603 6.165636 12.289112 3.146427 34 H 3.241764 5.025676 1.920198 8.168920 4.381444 35 H 5.086011 6.137248 3.322345 10.949206 6.145972 36 H 6.887742 8.923042 3.350449 7.716742 8.187703 37 H 6.896437 9.106688 4.073176 5.635865 8.097443 38 H 8.087384 10.319524 5.836199 3.491699 9.123125 39 H 6.634166 8.687632 4.891995 3.494971 7.491854 40 H 5.129431 7.219136 2.524414 5.648661 6.219038 41 H 4.202763 4.560319 4.929566 10.713065 4.599596 42 H 7.145108 6.270105 8.284602 14.927882 7.155444 43 H 6.730305 6.118330 7.453594 14.711016 6.999428 44 H 3.259957 3.959144 4.090254 10.984746 4.117629 45 H 2.517238 4.185974 2.765753 9.229157 3.746817 46 H 5.642993 6.971458 2.991168 9.638852 6.673585 47 H 6.639224 7.929342 3.469870 10.543101 7.748053 48 H 6.090168 6.953731 4.180068 11.327859 6.995307 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798821 2.544808 1.566264 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452021 2.969479 2.522979 1.504239 2.481340 17 C 7.212301 4.789178 4.818855 3.915599 4.673365 18 C 6.673987 4.387662 4.272269 3.671221 4.347376 19 C 10.380665 8.974910 8.933170 8.921607 9.263508 20 C 7.389532 5.369217 5.285665 4.934193 5.478721 21 C 8.377024 6.411810 6.530857 6.146936 6.769661 22 C 9.257464 7.492603 7.598028 7.345311 7.885366 23 C 9.261830 7.685209 7.633264 7.544546 7.934285 24 C 8.377646 6.841180 6.601981 6.599744 6.872343 25 C 7.400300 5.642033 5.346239 5.237602 5.562105 26 C 3.316567 2.517995 1.524987 2.537874 2.998598 27 C 3.738418 3.586334 2.534190 3.623006 3.665294 28 C 4.405987 4.728157 3.809514 4.770665 4.657436 29 C 4.714837 5.088306 4.354032 5.125969 5.096028 30 C 4.381431 4.399276 3.851600 4.424443 4.636971 31 C 3.686118 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221132 6.633467 7.639459 33 H 1.081077 2.860789 3.591894 4.875291 5.920101 34 H 4.387216 2.659587 1.923777 2.478441 3.075063 35 H 4.914172 2.738530 2.169111 1.093521 2.154688 36 H 8.130611 5.747288 5.878155 4.951791 5.672476 37 H 8.617654 6.563640 6.822145 6.313200 7.047745 38 H 10.093544 8.353481 8.559679 8.276407 8.864255 39 H 8.628714 7.298840 6.943605 7.075685 7.214152 40 H 6.852851 5.155161 4.629955 4.613453 4.790127 41 H 4.023683 3.825698 2.725092 3.862947 3.818332 42 H 5.547756 6.136478 5.437900 6.176760 6.059786 43 H 5.028749 5.080240 4.700942 5.099462 5.349542 44 H 2.723950 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730556 4.176699 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849024 4.712088 3.515158 2.172001 1.093063 48 H 5.880957 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230630 0.000000 21 C 4.722889 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402392 26 C 3.865349 6.248256 5.758514 10.297920 6.766873 27 C 4.873191 7.238630 6.555016 10.530689 7.372203 28 C 6.128029 8.531623 7.907974 11.865741 8.752138 29 C 6.579245 8.992233 8.555867 12.917004 9.551131 30 C 5.874657 8.222252 7.968543 12.737744 9.099773 31 C 4.533177 6.860408 6.616168 11.497050 7.771502 32 H 6.762815 7.931649 7.047673 8.894268 7.142141 33 H 5.733410 7.629105 7.224375 11.296866 8.087432 34 H 2.433855 4.184534 3.169447 7.105951 3.781330 35 H 2.119229 4.263438 4.332768 9.804145 5.702933 36 H 3.492250 1.080547 2.215559 6.607470 2.940251 37 H 4.829289 2.742235 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883299 4.634008 2.675855 3.408422 40 H 3.782716 4.034313 2.687009 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905904 42 H 7.643511 10.058954 9.632283 13.934541 10.621398 43 H 6.520280 8.783562 8.671074 13.632545 9.877079 44 H 3.385063 5.144564 5.013275 9.890858 6.134814 45 H 2.553280 3.924037 3.538631 8.137564 4.486002 46 H 2.767199 4.798655 4.189569 8.574588 5.085531 47 H 2.690895 4.482734 4.394983 9.433009 5.580768 48 H 3.436289 5.707287 5.403938 10.242480 6.526967 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415262 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081596 9.037364 7.929047 6.717931 27 C 8.704108 9.612662 9.368726 8.147032 7.061732 28 C 10.087417 10.996182 10.727835 9.484159 8.423187 29 C 10.850225 11.858670 11.716591 10.527378 9.385022 30 C 10.333480 11.441869 11.462636 10.367942 9.136658 31 C 8.979486 10.111663 10.193817 9.151523 7.888638 32 H 7.913691 8.364043 8.099027 7.338925 6.830168 33 H 9.102861 10.067573 10.128249 9.226228 8.169222 34 H 5.111059 6.005538 5.852686 4.735879 3.543517 35 H 6.804321 8.074474 8.403945 7.546635 6.171404 36 H 2.932417 4.252807 5.275468 5.287840 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255288 9.049226 8.674144 7.400724 6.416719 42 H 11.927475 12.924903 12.753911 11.544075 10.423587 43 H 11.064539 12.225132 12.328831 11.279855 10.015888 44 H 7.099233 8.258190 8.572077 7.795162 6.558521 45 H 5.426096 6.528207 6.829038 6.110392 4.919314 46 H 6.442518 7.429526 7.308323 6.150633 4.920388 47 H 6.778746 7.934582 8.089204 7.123576 5.811771 48 H 7.832747 8.935557 8.935728 7.822548 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641976 5.633959 6.461294 7.226148 7.233162 33 H 3.159575 3.675721 4.089446 4.089967 3.621214 34 H 3.196343 3.611277 4.996484 5.879399 5.636409 35 H 2.764714 4.042674 5.000779 5.057816 4.104748 36 H 7.302339 8.314802 9.602634 10.032605 9.217935 37 H 8.342166 9.147955 10.518371 11.167553 10.526371 38 H 10.059764 10.636393 12.022187 12.855322 12.392425 39 H 8.152431 8.185679 9.468510 10.604094 10.586487 40 H 5.899056 6.126397 7.465037 8.475728 8.319299 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740681 3.990150 4.929827 4.987085 4.052824 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654141 4.734224 5.439202 5.222372 47 H 4.008190 4.727357 5.639133 5.959724 5.405589 48 H 2.666692 3.192155 3.927899 4.235061 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012592 4.964658 0.000000 35 H 2.833295 7.123865 4.786845 3.481433 0.000000 36 H 7.858158 8.734119 8.552661 5.226868 5.206688 37 H 9.148963 8.367948 9.279010 5.639136 6.817555 38 H 11.046142 9.117389 10.907621 7.028880 8.943162 39 H 9.447348 7.395343 9.501490 5.023932 8.084842 40 H 7.130759 6.469672 7.582295 2.759480 5.630030 41 H 3.369485 5.291261 4.230533 3.170957 4.522798 42 H 3.390732 8.010141 4.857151 6.933383 6.064861 43 H 2.136295 8.022641 4.128650 6.557717 4.576863 44 H 2.807657 5.154800 2.684979 3.642346 2.563057 45 H 4.106986 4.595869 3.790689 2.555960 3.020454 46 H 4.248093 7.417256 6.255342 2.653776 3.062839 47 H 4.428315 8.595658 6.840215 3.884642 2.513980 48 H 3.064998 7.890096 5.743617 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313153 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301819 4.959450 4.305411 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809927 10.094658 7.337702 5.436664 42 H 11.095402 12.250683 13.926886 11.579346 9.494014 43 H 9.730042 11.174296 13.144501 11.550573 9.240104 44 H 6.035822 7.110384 9.065761 8.310257 6.116023 45 H 4.829701 5.526703 7.346540 6.682459 4.607669 46 H 5.809680 6.878672 8.454957 6.376945 4.040899 47 H 5.372879 6.965434 8.864078 7.541832 5.154595 48 H 6.703389 8.112802 9.924996 8.087700 5.702586 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475159 5.987243 4.531877 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494984 6.393856 6.057146 4.767436 4.407279 47 H 4.896821 6.873350 5.984928 4.911370 4.822660 48 H 3.556677 5.131638 4.543201 4.416431 4.737033 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722158 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2494776285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000004 0.000012 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3108 757. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 0.000000060 -0.000000068 2 9 0.000000200 0.000000723 0.000000348 3 9 0.000000119 0.000000783 0.000000187 4 8 -0.000000065 0.000000205 0.000000020 5 7 0.000000284 -0.000000075 0.000000583 6 7 0.000000057 -0.000000181 0.000000356 7 7 0.000000479 -0.000000017 0.000000733 8 7 0.000000027 -0.000000233 -0.000000097 9 7 -0.000000329 -0.000001502 -0.000000658 10 6 0.000000327 -0.000000302 0.000000636 11 6 0.000000165 0.000000043 0.000000657 12 6 0.000000281 0.000000273 0.000000279 13 6 0.000000046 0.000000156 0.000000132 14 6 -0.000000038 0.000000377 -0.000000076 15 6 -0.000000139 0.000000559 -0.000000246 16 6 -0.000000229 0.000000081 -0.000000132 17 6 -0.000000060 -0.000000291 -0.000000335 18 6 -0.000000109 -0.000000252 -0.000000264 19 6 -0.000000472 -0.000001249 -0.000000748 20 6 -0.000000239 -0.000000527 -0.000000444 21 6 -0.000000235 -0.000000794 -0.000000458 22 6 -0.000000369 -0.000000991 -0.000000418 23 6 -0.000000243 -0.000001054 -0.000000533 24 6 -0.000000258 -0.000000821 -0.000000589 25 6 -0.000000366 -0.000000501 -0.000000467 26 6 0.000000174 0.000000482 0.000000219 27 6 0.000000073 0.000000527 0.000000172 28 6 0.000000136 0.000000813 0.000000152 29 6 0.000000234 0.000000938 0.000000392 30 6 0.000000214 0.000000943 0.000000451 31 6 0.000000195 0.000000718 0.000000278 32 1 0.000000325 -0.000000464 0.000000623 33 1 0.000000371 0.000000322 0.000000761 34 1 0.000000023 -0.000000070 -0.000000201 35 1 0.000000082 0.000000433 0.000000096 36 1 -0.000000182 -0.000000312 -0.000000305 37 1 -0.000000174 -0.000000801 -0.000000322 38 1 -0.000000300 -0.000001189 -0.000000494 39 1 -0.000000336 -0.000000796 -0.000000617 40 1 -0.000000220 -0.000000386 -0.000000421 41 1 0.000000038 0.000000365 0.000000061 42 1 0.000000250 0.000001148 0.000000406 43 1 0.000000313 0.000001084 0.000000505 44 1 0.000000245 0.000000191 0.000000541 45 1 0.000000166 -0.000000038 0.000000253 46 1 -0.000000142 0.000000384 -0.000000353 47 1 -0.000000161 0.000000540 -0.000000388 48 1 -0.000000082 0.000000698 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000052 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -9.09D-13 DEPred=-1.43D-11 R= 6.37D-02 Trust test= 6.37D-02 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-4.49651654D-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= 2.25815739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 -0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.594537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964722 7.977459 6.695195 2 9 0 -2.003126 10.812776 2.790487 3 9 0 2.382336 9.359615 -0.049469 4 8 0 1.084524 8.430850 4.470816 5 7 0 1.112615 11.208231 5.094553 6 7 0 2.114126 10.936093 5.958482 7 7 0 2.699037 12.629216 4.575609 8 7 0 -0.487530 7.380558 6.491535 9 7 0 3.764029 4.202915 11.977356 10 6 0 3.038413 11.812923 5.606695 11 6 0 1.479358 12.215161 4.279704 12 6 0 -0.110887 10.438685 5.110349 13 6 0 -0.054233 9.196518 4.177880 14 6 0 -1.351270 8.341294 4.376552 15 6 0 -1.364435 7.115304 3.453919 16 6 0 -1.472847 7.893717 5.807505 17 6 0 -2.182970 7.278222 8.052155 18 6 0 -0.862871 7.032148 7.771469 19 6 0 2.980640 4.685588 11.266069 20 6 0 0.124824 6.437176 8.682565 21 6 0 -0.109516 6.367898 10.064135 22 6 0 0.820632 5.792458 10.914127 23 6 0 2.016766 5.277917 10.392551 24 6 0 2.266461 5.349266 9.015130 25 6 0 1.326685 5.924086 8.173674 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183168 9.291828 1.968385 28 6 0 1.294977 9.718861 0.653794 29 6 0 0.327567 10.500709 0.041347 30 6 0 -0.791195 10.863464 0.784799 31 6 0 -0.900686 10.436259 2.098351 32 1 0 3.989780 11.868465 6.118713 33 1 0 0.834739 12.611517 3.507631 34 1 0 0.911035 7.992838 5.326936 35 1 0 -2.211547 8.973728 4.140463 36 1 0 -2.733156 7.070295 8.958601 37 1 0 -1.019390 6.782802 10.485356 38 1 0 0.631888 5.746172 11.981246 39 1 0 3.191853 4.952023 8.611902 40 1 0 1.515550 5.972969 7.107179 41 1 0 1.958832 8.682241 2.414587 42 1 0 0.449153 10.815772 -0.988876 43 1 0 -1.580373 11.473017 0.358547 44 1 0 -0.939874 11.090004 4.828562 45 1 0 -0.258179 10.114520 6.141991 46 1 0 -0.481616 6.497545 3.633670 47 1 0 -2.257029 6.511271 3.636143 48 1 0 -1.367288 7.422577 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642179 4.246253 4.793735 0.000000 5 N 5.442849 3.895247 5.611643 2.846696 0.000000 6 N 5.923762 5.196457 6.217129 3.090222 1.350354 7 N 7.629525 5.347566 5.672912 4.499323 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377568 9 N 9.350106 12.702319 13.158463 9.022379 10.172385 10 C 7.206473 5.860755 6.200109 4.067717 2.082461 11 C 6.598678 4.038830 5.264148 3.809649 1.346250 12 C 4.088244 3.016998 5.831319 2.422687 1.445478 13 C 4.036573 2.887098 4.882003 1.403149 2.499763 14 C 2.848107 3.008112 5.879324 2.439262 3.847802 15 C 3.716194 3.810429 5.599014 2.960091 5.057618 16 C 1.738015 4.231371 7.163480 2.935200 4.263673 17 C 1.715054 6.341181 9.529456 4.983078 5.920579 18 C 2.543572 6.356376 8.781546 4.079587 5.339297 19 C 8.190032 11.585157 12.257484 7.987347 9.171804 20 C 3.983391 7.641376 9.480793 4.757583 6.050828 21 C 4.700281 8.732047 10.837190 6.080026 7.044087 22 C 6.074744 9.958450 11.634602 6.967568 7.955079 23 C 6.765589 10.226709 11.217384 6.773257 8.003430 24 C 6.297204 9.318021 9.912784 5.616398 7.143511 25 C 4.981808 7.997852 8.974260 4.478132 6.119559 26 C 5.266009 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033970 4.687410 29 C 7.840896 3.617635 2.352110 4.947474 5.162536 30 C 6.927195 2.343956 3.609552 4.798193 4.724123 31 C 5.606863 1.355061 4.068234 3.686640 3.691416 32 H 7.989828 6.935885 6.850159 4.793044 3.124563 33 H 6.787559 3.435585 5.061905 4.297452 2.136527 34 H 4.110214 4.783091 5.739211 0.977188 3.230075 35 H 2.843674 2.290845 6.229623 3.356775 4.117444 36 H 2.449403 7.251533 10.609174 6.046983 6.844218 37 H 4.424572 8.741821 11.366365 6.581581 7.293190 38 H 6.771748 10.820528 12.683026 7.988675 8.802938 39 H 7.122530 9.758336 9.752002 5.804452 7.472290 40 H 4.925499 7.378255 7.964817 3.630065 5.623254 41 H 6.562142 4.514155 2.590321 2.248486 3.778747 42 H 8.874430 4.505248 2.596166 5.991643 6.132072 43 H 7.368070 2.555185 4.509546 5.767774 5.454544 44 H 4.155991 2.315408 6.150326 3.361141 2.073026 45 H 3.492626 3.842523 6.773211 2.725881 2.042647 46 H 4.210570 4.652652 5.473499 2.625125 5.183273 47 H 3.465305 4.391189 6.574231 3.943024 5.961786 48 H 4.611166 3.470750 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180670 11.265993 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951083 0.000000 11 C 2.203915 1.321597 5.668707 11.343264 2.086470 12 C 2.432576 3.602784 3.376637 10.052640 3.471741 13 C 3.301279 4.418382 2.972954 10.017335 4.295527 14 C 4.609170 5.901769 2.478350 10.053093 5.730164 15 C 5.742094 6.940692 3.172764 10.364947 6.788751 16 C 4.705870 6.430173 1.304637 8.894602 5.979295 17 C 6.019014 8.034520 2.306626 7.760896 7.335301 18 C 5.233567 7.363958 1.378587 6.863107 6.539272 19 C 8.245614 10.389552 6.487468 1.163013 9.101141 20 C 5.623007 7.863524 2.462835 5.393642 6.844606 21 C 6.532180 8.787263 3.732538 4.832382 7.708860 22 C 7.258686 9.510335 4.877772 3.510083 8.326667 23 C 7.189257 9.399144 5.090238 2.592327 8.164220 24 C 6.370160 8.537806 4.251958 3.511639 7.347939 25 C 5.536006 7.732282 2.870937 4.834363 6.648143 26 C 4.037248 4.386129 4.430074 11.353614 4.670796 27 C 4.414879 4.498181 5.186818 11.521170 4.799495 28 C 5.503850 5.081553 6.536376 12.835300 5.652954 29 C 6.196276 5.542016 7.211426 13.926227 6.328009 30 C 5.934068 5.447003 6.692510 13.798055 6.230414 31 C 4.923367 4.889159 5.367316 12.578111 5.451623 32 H 2.100731 2.150797 6.350324 9.650664 1.081825 33 H 3.232730 2.148604 6.165631 12.289083 3.146427 34 H 3.241762 5.025678 1.920199 8.168915 4.381444 35 H 5.086012 6.137246 3.322344 10.949203 6.145971 36 H 6.887761 8.923056 3.350449 7.716745 8.187723 37 H 6.896473 9.106721 4.073179 5.635865 8.097482 38 H 8.087397 10.319537 5.836200 3.491699 9.123142 39 H 6.634096 8.687567 4.891993 3.494971 7.491780 40 H 5.129367 7.219080 2.524411 5.648661 6.218974 41 H 4.202756 4.560322 4.929562 10.713060 4.599590 42 H 7.145095 6.270091 8.284602 14.927875 7.155427 43 H 6.730295 6.118313 7.453595 14.711007 6.999413 44 H 3.259957 3.959145 4.090243 10.984714 4.117629 45 H 2.517238 4.185974 2.765743 9.229123 3.746817 46 H 5.642990 6.971456 2.991177 9.638875 6.673581 47 H 6.639224 7.929340 3.469878 10.543125 7.748051 48 H 6.090165 6.953727 4.180074 11.327877 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212309 4.789183 4.818857 3.915598 4.673362 18 C 6.673986 4.387657 4.272268 3.671221 4.347381 19 C 10.380637 8.974885 8.933161 8.921608 9.263524 20 C 7.389523 5.369205 5.285661 4.934194 5.478730 21 C 8.377031 6.411809 6.530860 6.146938 6.769666 22 C 9.257462 7.492595 7.598028 7.345312 7.885375 23 C 9.261807 7.685187 7.633256 7.544547 7.934300 24 C 8.377608 6.841146 6.601966 6.599744 6.872362 25 C 7.400266 5.642001 5.346224 5.237602 5.562123 26 C 3.316565 2.517995 1.524988 2.537874 2.998596 27 C 3.738422 3.586335 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125970 5.096026 30 C 4.381422 4.399277 3.851600 4.424445 4.636972 31 C 3.686110 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639455 33 H 1.081077 2.860789 3.591897 4.875290 5.920102 34 H 4.387220 2.659586 1.923777 2.478442 3.075065 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130621 5.747293 5.878157 4.951790 5.672472 37 H 8.617678 6.563654 6.822155 6.313203 7.047745 38 H 10.093551 8.353479 8.559682 8.276409 8.864261 39 H 8.628659 7.298796 6.943584 7.075685 7.214175 40 H 6.852802 5.155118 4.629932 4.613452 4.790151 41 H 4.023691 3.825699 2.725091 3.862943 3.818325 42 H 5.547751 6.136480 5.437900 6.176761 6.059785 43 H 5.028738 5.080242 4.700943 5.099465 5.349544 44 H 2.723950 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078973 4.224998 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979374 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429314 2.801317 24 C 5.544864 4.944252 3.764505 2.453007 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297912 6.766870 27 C 4.873189 7.238629 6.555015 10.530683 7.372201 28 C 6.128029 8.531622 7.907973 11.865735 8.752135 29 C 6.579246 8.992234 8.555867 12.916998 9.551129 30 C 5.874659 8.222254 7.968544 12.737736 9.099771 31 C 4.533179 6.860411 6.616168 11.497042 7.771500 32 H 6.762822 7.931669 7.047680 8.894232 7.142137 33 H 5.733411 7.629109 7.224372 11.296840 8.087422 34 H 2.433858 4.184538 3.169449 7.105946 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742230 2.729808 4.583454 2.163039 38 H 6.867090 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883302 4.634008 2.675855 3.408421 40 H 3.782716 4.034317 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275429 9.765555 6.905900 42 H 7.643512 10.058955 9.632283 13.934535 10.621396 43 H 6.520283 8.783566 8.671076 13.632537 9.877078 44 H 3.385061 5.144563 5.013265 9.890827 6.134796 45 H 2.553285 3.924046 3.538626 8.137532 4.485985 46 H 2.767200 4.798653 4.189575 8.574609 5.085544 47 H 2.690895 4.482729 4.394987 9.433031 5.580779 48 H 3.436289 5.707284 5.403942 10.242496 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081597 9.037358 7.929035 6.717919 27 C 8.704112 9.612664 9.368722 8.147020 7.061721 28 C 10.087421 10.996184 10.727831 9.484149 8.423177 29 C 10.850228 11.858671 11.716586 10.527368 9.385013 30 C 10.333483 11.441869 11.462630 10.367931 9.136649 31 C 8.979489 10.111663 10.193811 9.151511 7.888628 32 H 7.913711 8.364051 8.099000 7.338870 6.830124 33 H 9.102864 10.067568 10.128228 9.226194 8.169192 34 H 5.111067 6.005543 5.852683 4.735866 3.543504 35 H 6.804320 8.074473 8.403943 7.546633 6.171402 36 H 2.932414 4.252806 5.275471 5.287845 4.290945 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255291 9.049228 8.674140 7.400712 6.416706 42 H 11.927478 12.924904 12.753907 11.544065 10.423578 43 H 11.064542 12.225132 12.328825 11.279845 10.015879 44 H 7.099225 8.258176 8.572051 7.795127 6.558489 45 H 5.426093 6.528195 6.829009 6.110350 4.919275 46 H 6.442526 7.429539 7.308343 6.150658 4.920411 47 H 6.778750 7.934592 8.089224 7.123604 5.811797 48 H 7.832752 8.935566 8.935742 7.822566 6.540417 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641965 5.633946 6.461277 7.226129 7.233145 33 H 3.159579 3.675733 4.089457 4.089971 3.621211 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057818 4.104751 36 H 7.302340 8.314801 9.602633 10.032606 9.217938 37 H 8.342176 9.147965 10.518381 11.167562 10.526380 38 H 10.059768 10.636398 12.022192 12.855327 12.392428 39 H 8.152413 8.185661 9.468493 10.604078 10.586471 40 H 5.899037 6.126378 7.465021 8.475713 8.319285 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987093 4.052831 45 H 3.462661 4.491469 5.717442 6.140855 5.435488 46 H 3.324067 3.654135 4.734218 5.439199 5.222371 47 H 4.008190 4.727353 5.639130 5.959724 5.405591 48 H 2.666691 3.192151 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490854 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012590 4.964663 0.000000 35 H 2.833298 7.123864 4.786841 3.481434 0.000000 36 H 7.858161 8.734143 8.552665 5.226873 5.206687 37 H 9.148972 8.367994 9.279027 5.639150 6.817556 38 H 11.046145 9.117412 10.907623 7.028888 8.943161 39 H 9.447332 7.395259 9.501443 5.023912 8.084838 40 H 7.130744 6.469603 7.582253 2.759452 5.630028 41 H 3.369485 5.291250 4.230549 3.170952 4.522796 42 H 3.390732 8.010120 4.857154 6.933381 6.064863 43 H 2.136296 8.022624 4.128641 6.557717 4.576868 44 H 2.807663 5.154801 2.684978 3.642344 2.563057 45 H 4.106989 4.595870 3.790688 2.555956 3.020459 46 H 4.248093 7.417251 6.255344 2.653777 3.062839 47 H 4.428318 8.595656 6.840215 3.884643 2.513980 48 H 3.064999 7.890089 5.743618 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313142 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305411 0.000000 40 H 4.762708 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809937 10.094664 7.337683 5.436642 42 H 11.095403 12.250692 13.926891 11.579331 9.494001 43 H 9.730046 11.174304 13.144504 11.550558 9.240092 44 H 6.035821 7.110389 9.065752 8.310213 6.115983 45 H 4.829710 5.526717 7.346535 6.682407 4.607618 46 H 5.809678 6.878675 8.454968 6.376975 4.040930 47 H 5.372873 6.965429 8.864083 7.541866 5.154630 48 H 6.703386 8.112803 9.925003 8.087722 5.702608 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987251 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494975 6.393853 6.057146 4.767436 4.407279 47 H 4.896815 6.873350 5.984933 4.911370 4.822663 48 H 3.556672 5.131637 4.543203 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2500061570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000006 -0.000010 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2125 320. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 0.000000077 -0.000000171 2 9 0.000000255 0.000000643 0.000000430 3 9 0.000000118 0.000000814 0.000000138 4 8 0.000000044 0.000000042 -0.000000026 5 7 0.000000146 0.000000074 0.000000366 6 7 0.000000381 -0.000000338 0.000000598 7 7 0.000000234 -0.000000144 0.000000793 8 7 -0.000000206 0.000000019 -0.000000359 9 7 -0.000000552 -0.000001420 -0.000000852 10 6 0.000000274 -0.000000169 0.000000513 11 6 0.000000563 0.000000229 0.000000647 12 6 0.000000065 -0.000000071 0.000000371 13 6 0.000000089 0.000000310 0.000000085 14 6 0.000000018 0.000000302 0.000000011 15 6 -0.000000093 0.000000479 -0.000000282 16 6 0.000000014 0.000000157 -0.000000162 17 6 -0.000000215 -0.000000175 -0.000000182 18 6 -0.000000193 -0.000000393 -0.000000189 19 6 -0.000000110 -0.000001407 -0.000000420 20 6 -0.000000174 -0.000000580 -0.000000330 21 6 -0.000000223 -0.000000766 -0.000000333 22 6 -0.000000317 -0.000000983 -0.000000503 23 6 -0.000000461 -0.000000970 -0.000000655 24 6 -0.000000338 -0.000000783 -0.000000642 25 6 -0.000000166 -0.000000623 -0.000000456 26 6 0.000000080 0.000000546 0.000000156 27 6 0.000000093 0.000000575 0.000000131 28 6 0.000000148 0.000000731 0.000000291 29 6 0.000000212 0.000000989 0.000000300 30 6 0.000000244 0.000000937 0.000000388 31 6 0.000000200 0.000000690 0.000000408 32 1 0.000000247 -0.000000435 0.000000624 33 1 0.000000386 0.000000277 0.000000729 34 1 -0.000000108 0.000000012 0.000000003 35 1 0.000000037 0.000000483 0.000000038 36 1 -0.000000134 -0.000000387 -0.000000252 37 1 -0.000000203 -0.000000756 -0.000000315 38 1 -0.000000280 -0.000001195 -0.000000473 39 1 -0.000000324 -0.000000849 -0.000000614 40 1 -0.000000250 -0.000000416 -0.000000470 41 1 0.000000026 0.000000432 0.000000017 42 1 0.000000249 0.000001137 0.000000405 43 1 0.000000283 0.000001080 0.000000512 44 1 0.000000223 0.000000258 0.000000379 45 1 0.000000114 -0.000000094 0.000000313 46 1 -0.000000188 0.000000408 -0.000000382 47 1 -0.000000164 0.000000566 -0.000000373 48 1 -0.000000071 0.000000688 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001420 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000055 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 3.23D-11 DEPred=-9.59D-12 R=-3.37D+00 Trust test=-3.37D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.49951770D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 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0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11130 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05315 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36131 D64 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80829 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77118 D66 1.34242 -0.00000 0.00000 -0.00001 -0.00001 1.34240 D67 0.30103 -0.00000 0.00000 -0.00001 -0.00001 0.30102 D68 -2.86857 -0.00000 0.00000 -0.00001 -0.00001 -2.86859 D69 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D70 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02292 0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86904 -0.00000 0.00000 -0.00001 -0.00001 2.86902 D74 -0.27415 -0.00000 0.00000 -0.00002 -0.00002 -0.27416 D75 -0.28887 -0.00000 0.00000 -0.00002 -0.00002 -0.28889 D76 2.85113 -0.00000 0.00000 -0.00002 -0.00002 2.85111 D77 3.12941 -0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11181 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 0.00000 0.00000 0.00000 0.00000 0.00085 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13946 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.315036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964712 7.977480 6.695203 2 9 0 -2.003133 10.812760 2.790478 3 9 0 2.382346 9.359624 -0.049466 4 8 0 1.084530 8.430862 4.470822 5 7 0 1.112605 11.208244 5.094551 6 7 0 2.114110 10.936117 5.958490 7 7 0 2.699024 12.629234 4.575612 8 7 0 -0.487526 7.380560 6.491538 9 7 0 3.764016 4.202870 11.977345 10 6 0 3.038395 11.812950 5.606707 11 6 0 1.479350 12.215170 4.279698 12 6 0 -0.110895 10.438693 5.110343 13 6 0 -0.054231 9.196523 4.177880 14 6 0 -1.351264 8.341293 4.376553 15 6 0 -1.364420 7.115299 3.453927 16 6 0 -1.472840 7.893724 5.807508 17 6 0 -2.182961 7.278241 8.052163 18 6 0 -0.862865 7.032156 7.771474 19 6 0 2.980631 4.685554 11.266062 20 6 0 0.124828 6.437176 8.682567 21 6 0 -0.109501 6.367919 10.064140 22 6 0 0.820644 5.792468 10.914128 23 6 0 2.016761 5.277895 10.392546 24 6 0 2.266445 5.349225 9.015122 25 6 0 1.326673 5.924055 8.173669 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183175 9.291835 1.968387 28 6 0 1.294983 9.718863 0.653795 29 6 0 0.327567 10.500701 0.041342 30 6 0 -0.791199 10.863450 0.784791 31 6 0 -0.900689 10.436249 2.098344 32 1 0 3.989756 11.868502 6.118733 33 1 0 0.834737 12.611517 3.507616 34 1 0 0.911039 7.992852 5.326944 35 1 0 -2.211544 8.973721 4.140459 36 1 0 -2.733145 7.070319 8.958611 37 1 0 -1.019361 6.782848 10.485365 38 1 0 0.631910 5.746198 11.981250 39 1 0 3.191824 4.951956 8.611889 40 1 0 1.515527 5.972923 7.107171 41 1 0 1.958844 8.682255 2.414592 42 1 0 0.449152 10.815761 -0.988881 43 1 0 -1.580381 11.472995 0.358536 44 1 0 -0.939881 11.090008 4.828546 45 1 0 -0.258193 10.114534 6.141986 46 1 0 -0.481600 6.497544 3.633683 47 1 0 -2.257012 6.511263 3.636151 48 1 0 -1.367272 7.422566 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920399 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642174 4.246252 4.793739 0.000000 5 N 5.442833 3.895251 5.611644 2.846695 0.000000 6 N 5.923741 5.196461 6.217139 3.090225 1.350354 7 N 7.629508 5.347576 5.672916 4.499322 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377574 9 N 9.350106 12.702329 13.158469 9.022385 10.172418 10 C 7.206452 5.860762 6.200121 4.067720 2.082461 11 C 6.598665 4.038839 5.264144 3.809646 1.346250 12 C 4.088230 3.016996 5.831318 2.422687 1.445479 13 C 4.036568 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008108 5.879326 2.439262 3.847801 15 C 3.716203 3.810425 5.599019 2.960091 5.057618 16 C 1.738016 4.231366 7.163482 2.935198 4.263669 17 C 1.715054 6.341174 9.529458 4.983075 5.920570 18 C 2.543572 6.356374 8.781548 4.079586 5.339298 19 C 8.190032 11.585166 12.257489 7.987353 9.171834 20 C 3.983391 7.641378 9.480796 4.757584 6.050838 21 C 4.700282 8.732045 10.837187 6.080020 7.044082 22 C 6.074745 9.958451 11.634600 6.967564 7.955083 23 C 6.765588 10.226716 11.217388 6.773261 8.003455 24 C 6.297202 9.318032 9.912795 5.616411 7.143552 25 C 4.981807 7.997862 8.974270 4.478146 6.119595 26 C 5.266005 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648242 3.667493 28 C 7.594473 4.079165 1.343870 4.033973 4.687412 29 C 7.840893 3.617635 2.352110 4.947476 5.162540 30 C 6.927189 2.343956 3.609552 4.798195 4.724128 31 C 5.606857 1.355061 4.068234 3.686641 3.691420 32 H 7.989806 6.935892 6.850177 4.793049 3.124562 33 H 6.787549 3.435596 5.061890 4.297445 2.136527 34 H 4.110209 4.783089 5.739215 0.977188 3.230074 35 H 2.843673 2.290840 6.229624 3.356775 4.117444 36 H 2.449404 7.251527 10.609176 6.046980 6.844207 37 H 4.424575 8.741813 11.366356 6.581567 7.293167 38 H 6.771750 10.820527 12.683020 7.988668 8.802934 39 H 7.122528 9.758352 9.752018 5.804473 7.472346 40 H 4.925496 7.378268 7.964834 3.630091 5.623306 41 H 6.562144 4.514155 2.590321 2.248490 3.778746 42 H 8.874427 4.505248 2.596165 5.991645 6.132076 43 H 7.368063 2.555185 4.509546 5.767775 5.454549 44 H 4.155981 2.315404 6.150319 3.361140 2.073026 45 H 3.492606 3.842518 6.773213 2.725883 2.042647 46 H 4.210577 4.652649 5.473506 2.625126 5.183273 47 H 3.465318 4.391184 6.574236 3.943025 5.961785 48 H 4.611173 3.470747 4.882393 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437863 6.432220 0.000000 9 N 9.180709 11.266031 7.633308 0.000000 10 C 1.321701 1.358178 5.732462 9.951124 0.000000 11 C 2.203915 1.321597 5.668712 11.343298 2.086470 12 C 2.432577 3.602784 3.376645 10.052668 3.471741 13 C 3.301282 4.418383 2.972957 10.017346 4.295530 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742096 6.940694 3.172757 10.364929 6.788754 16 C 4.705865 6.430169 1.304637 8.894602 5.979290 17 C 6.018998 8.034508 2.306626 7.760895 7.335285 18 C 5.233564 7.363957 1.378587 6.863107 6.539269 19 C 8.245648 10.389585 6.487468 1.163013 9.101176 20 C 5.623016 7.863533 2.462835 5.393642 6.844614 21 C 6.532169 8.787253 3.732537 4.832383 7.708847 22 C 7.258686 9.510335 4.877771 3.510084 8.326665 23 C 7.189284 9.399170 5.090238 2.592328 8.164248 24 C 6.370210 8.537852 4.251959 3.511639 7.347990 25 C 5.536049 7.732321 2.870939 4.834363 6.648186 26 C 4.037255 4.386134 4.430075 11.353623 4.670804 27 C 4.414887 4.498183 5.186820 11.521178 4.799504 28 C 5.503860 5.081559 6.536378 12.835307 5.652966 29 C 6.196286 5.542027 7.211427 13.926235 6.328023 30 C 5.934077 5.447015 6.692510 13.798064 6.230427 31 C 4.923373 4.889169 5.367316 12.578121 5.451633 32 H 2.100731 2.150797 6.350327 9.650710 1.081825 33 H 3.232730 2.148603 6.165636 12.289114 3.146427 34 H 3.241765 5.025677 1.920199 8.168921 4.381445 35 H 5.086012 6.137248 3.322345 10.949206 6.145972 36 H 6.887743 8.923042 3.350449 7.716743 8.187704 37 H 6.896439 9.106690 4.073176 5.635866 8.097445 38 H 8.087386 10.319527 5.836199 3.491699 9.123128 39 H 6.634167 8.687634 4.891995 3.494971 7.491855 40 H 5.129432 7.219137 2.524414 5.648662 6.219039 41 H 4.202763 4.560319 4.929566 10.713066 4.599596 42 H 7.145106 6.270103 8.284602 14.927882 7.155442 43 H 6.730304 6.118327 7.453594 14.711017 6.999426 44 H 3.259957 3.959145 4.090253 10.984746 4.117629 45 H 2.517238 4.185974 2.765753 9.229157 3.746817 46 H 5.642993 6.971457 2.991168 9.638853 6.673585 47 H 6.639225 7.929341 3.469870 10.543101 7.748053 48 H 6.090168 6.953730 4.180068 11.327859 6.995307 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544808 1.566264 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452021 2.969479 2.522979 1.504239 2.481340 17 C 7.212301 4.789178 4.818855 3.915599 4.673365 18 C 6.673987 4.387661 4.272269 3.671221 4.347377 19 C 10.380667 8.974910 8.933171 8.921607 9.263508 20 C 7.389533 5.369217 5.285665 4.934193 5.478721 21 C 8.377026 6.411810 6.530858 6.146936 6.769661 22 C 9.257466 7.492603 7.598028 7.345311 7.885366 23 C 9.261831 7.685209 7.633264 7.544546 7.934285 24 C 8.377647 6.841180 6.601981 6.599744 6.872343 25 C 7.400301 5.642032 5.346239 5.237602 5.562105 26 C 3.316566 2.517995 1.524987 2.537874 2.998598 27 C 3.738418 3.586334 2.534190 3.623006 3.665294 28 C 4.405986 4.728157 3.809514 4.770665 4.657436 29 C 4.714835 5.088306 4.354032 5.125969 5.096028 30 C 4.381429 4.399276 3.851600 4.424443 4.636971 31 C 3.686116 3.113826 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221132 6.633467 7.639459 33 H 1.081077 2.860789 3.591894 4.875290 5.920100 34 H 4.387217 2.659587 1.923777 2.478441 3.075062 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130611 5.747287 5.878155 4.951791 5.672476 37 H 8.617656 6.563641 6.822145 6.313200 7.047745 38 H 10.093546 8.353481 8.559679 8.276407 8.864255 39 H 8.628715 7.298840 6.943605 7.075685 7.214152 40 H 6.852851 5.155160 4.629955 4.613453 4.790127 41 H 4.023683 3.825698 2.725092 3.862946 3.818331 42 H 5.547755 6.136478 5.437900 6.176760 6.059786 43 H 5.028747 5.080240 4.700942 5.099462 5.349542 44 H 2.723950 1.091256 2.189299 2.815842 4.227071 45 H 3.301492 1.091359 2.177626 2.730556 4.176699 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712088 3.515158 2.172001 1.093063 48 H 5.880956 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402392 26 C 3.865349 6.248256 5.758514 10.297920 6.766873 27 C 4.873190 7.238630 6.555017 10.530689 7.372204 28 C 6.128029 8.531623 7.907974 11.865741 8.752138 29 C 6.579245 8.992233 8.555867 12.917004 9.551131 30 C 5.874657 8.222251 7.968543 12.737744 9.099773 31 C 4.533176 6.860408 6.616168 11.497050 7.771502 32 H 6.762816 7.931651 7.047675 8.894271 7.142143 33 H 5.733410 7.629105 7.224375 11.296868 8.087433 34 H 2.433855 4.184534 3.169447 7.105952 3.781330 35 H 2.119229 4.263438 4.332768 9.804146 5.702933 36 H 3.492250 1.080547 2.215559 6.607471 2.940251 37 H 4.829289 2.742235 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648684 2.674500 3.408210 39 H 6.186892 5.883299 4.634008 2.675855 3.408422 40 H 3.782716 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905904 42 H 7.643511 10.058954 9.632283 13.934541 10.621398 43 H 6.520280 8.783562 8.671074 13.632546 9.877080 44 H 3.385062 5.144562 5.013274 9.890857 6.134813 45 H 2.553280 3.924037 3.538631 8.137564 4.486002 46 H 2.767200 4.798655 4.189569 8.574588 5.085531 47 H 2.690895 4.482734 4.394983 9.433009 5.580768 48 H 3.436289 5.707287 5.403938 10.242480 6.526967 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789856 2.427556 1.401687 0.000000 25 C 2.415262 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081596 9.037364 7.929047 6.717931 27 C 8.704108 9.612663 9.368727 8.147032 7.061732 28 C 10.087417 10.996182 10.727835 9.484159 8.423187 29 C 10.850225 11.858670 11.716591 10.527378 9.385022 30 C 10.333480 11.441869 11.462636 10.367942 9.136658 31 C 8.979486 10.111663 10.193817 9.151523 7.888637 32 H 7.913694 8.364047 8.099030 7.338927 6.830170 33 H 9.102862 10.067574 10.128250 9.226229 8.169222 34 H 5.111060 6.005538 5.852687 4.735879 3.543517 35 H 6.804321 8.074475 8.403945 7.546635 6.171404 36 H 2.932417 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255288 9.049226 8.674144 7.400724 6.416719 42 H 11.927475 12.924903 12.753911 11.544075 10.423587 43 H 11.064539 12.225132 12.328831 11.279855 10.015888 44 H 7.099232 8.258190 8.572076 7.795162 6.558520 45 H 5.426096 6.528207 6.829037 6.110391 4.919313 46 H 6.442518 7.429526 7.308323 6.150632 4.920388 47 H 6.778746 7.934582 8.089204 7.123576 5.811771 48 H 7.832747 8.935557 8.935728 7.822548 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641975 5.633958 6.461293 7.226146 7.233160 33 H 3.159574 3.675721 4.089446 4.089966 3.621213 34 H 3.196343 3.611277 4.996484 5.879399 5.636409 35 H 2.764714 4.042674 5.000779 5.057816 4.104748 36 H 7.302339 8.314802 9.602634 10.032605 9.217935 37 H 8.342166 9.147956 10.518372 11.167554 10.526372 38 H 10.059764 10.636393 12.022187 12.855323 12.392425 39 H 8.152431 8.185679 9.468510 10.604094 10.586486 40 H 5.899055 6.126397 7.465037 8.475728 8.319299 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740681 3.990151 4.929828 4.987086 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654141 4.734224 5.439203 5.222372 47 H 4.008190 4.727357 5.639133 5.959724 5.405589 48 H 2.666692 3.192155 3.927899 4.235061 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490865 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012593 4.964659 0.000000 35 H 2.833295 7.123865 4.786844 3.481433 0.000000 36 H 7.858157 8.734121 8.552660 5.226868 5.206688 37 H 9.148964 8.367951 9.279011 5.639136 6.817555 38 H 11.046142 9.117392 10.907622 7.028880 8.943162 39 H 9.447348 7.395345 9.501491 5.023932 8.084842 40 H 7.130759 6.469673 7.582295 2.759480 5.630030 41 H 3.369485 5.291260 4.230533 3.170957 4.522798 42 H 3.390732 8.010139 4.857150 6.933383 6.064861 43 H 2.136296 8.022639 4.128648 6.557717 4.576863 44 H 2.807657 5.154800 2.684979 3.642346 2.563057 45 H 4.106987 4.595869 3.790689 2.555960 3.020455 46 H 4.248093 7.417256 6.255341 2.653775 3.062839 47 H 4.428315 8.595658 6.840214 3.884641 2.513980 48 H 3.064998 7.890095 5.743617 3.748582 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313152 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305412 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212021 8.809928 10.094659 7.337702 5.436664 42 H 11.095402 12.250683 13.926887 11.579346 9.494014 43 H 9.730042 11.174296 13.144502 11.550573 9.240104 44 H 6.035821 7.110383 9.065760 8.310256 6.116022 45 H 4.829701 5.526703 7.346540 6.682457 4.607668 46 H 5.809680 6.878672 8.454957 6.376945 4.040899 47 H 5.372879 6.965434 8.864078 7.541832 5.154595 48 H 6.703389 8.112802 9.924996 8.087700 5.702586 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987244 4.531877 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494984 6.393856 6.057146 4.767436 4.407279 47 H 4.896821 6.873351 5.984929 4.911369 4.822660 48 H 3.556677 5.131638 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722158 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2494616282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000007 0.000010 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000130 0.000000067 -0.000000062 2 9 0.000000188 0.000000727 0.000000356 3 9 0.000000106 0.000000787 0.000000195 4 8 -0.000000044 0.000000183 -0.000000000 5 7 0.000000299 -0.000000076 0.000000595 6 7 0.000000053 -0.000000170 0.000000315 7 7 0.000000502 0.000000018 0.000000723 8 7 0.000000026 -0.000000261 -0.000000046 9 7 -0.000000327 -0.000001506 -0.000000657 10 6 0.000000315 -0.000000336 0.000000669 11 6 0.000000139 0.000000002 0.000000673 12 6 0.000000285 0.000000273 0.000000292 13 6 0.000000061 0.000000210 0.000000163 14 6 -0.000000030 0.000000372 -0.000000101 15 6 -0.000000132 0.000000542 -0.000000244 16 6 -0.000000182 0.000000054 -0.000000085 17 6 -0.000000025 -0.000000300 -0.000000321 18 6 -0.000000119 -0.000000223 -0.000000328 19 6 -0.000000562 -0.000001191 -0.000000829 20 6 -0.000000241 -0.000000527 -0.000000431 21 6 -0.000000219 -0.000000797 -0.000000473 22 6 -0.000000297 -0.000001024 -0.000000445 23 6 -0.000000241 -0.000001056 -0.000000526 24 6 -0.000000269 -0.000000829 -0.000000516 25 6 -0.000000367 -0.000000506 -0.000000444 26 6 0.000000150 0.000000476 0.000000246 27 6 0.000000106 0.000000517 0.000000146 28 6 0.000000124 0.000000826 0.000000129 29 6 0.000000216 0.000000939 0.000000417 30 6 0.000000247 0.000000928 0.000000429 31 6 0.000000180 0.000000741 0.000000238 32 1 0.000000336 -0.000000456 0.000000626 33 1 0.000000363 0.000000332 0.000000741 34 1 0.000000007 -0.000000066 -0.000000180 35 1 0.000000062 0.000000446 0.000000086 36 1 -0.000000175 -0.000000312 -0.000000318 37 1 -0.000000172 -0.000000800 -0.000000322 38 1 -0.000000296 -0.000001189 -0.000000504 39 1 -0.000000344 -0.000000792 -0.000000612 40 1 -0.000000221 -0.000000387 -0.000000419 41 1 0.000000048 0.000000362 0.000000068 42 1 0.000000249 0.000001143 0.000000420 43 1 0.000000319 0.000001079 0.000000513 44 1 0.000000246 0.000000195 0.000000525 45 1 0.000000158 -0.000000050 0.000000249 46 1 -0.000000144 0.000000388 -0.000000352 47 1 -0.000000168 0.000000543 -0.000000382 48 1 -0.000000082 0.000000705 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000053 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -1.64D-11 DEPred=-9.32D-12 R= 1.76D+00 Trust test= 1.76D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.23652604D-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= 2.25815739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 -0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26631 0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 -0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00000 0.00000 -1.56632 D15 2.57043 0.00000 0.00000 0.00000 0.00000 2.57044 D16 0.53113 0.00000 0.00000 0.00000 0.00000 0.53113 D17 1.54005 0.00000 0.00000 0.00000 0.00000 1.54006 D18 -0.60637 -0.00000 0.00000 0.00000 0.00000 -0.60637 D19 -2.64567 -0.00000 0.00000 0.00000 0.00000 -2.64567 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12400 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 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0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.643740D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977460 6.695195 2 9 0 -2.003127 10.812775 2.790486 3 9 0 2.382337 9.359616 -0.049469 4 8 0 1.084525 8.430850 4.470816 5 7 0 1.112614 11.208231 5.094553 6 7 0 2.114125 10.936093 5.958482 7 7 0 2.699037 12.629216 4.575609 8 7 0 -0.487530 7.380558 6.491535 9 7 0 3.764029 4.202914 11.977356 10 6 0 3.038413 11.812924 5.606696 11 6 0 1.479358 12.215161 4.279704 12 6 0 -0.110888 10.438685 5.110349 13 6 0 -0.054233 9.196518 4.177880 14 6 0 -1.351270 8.341294 4.376552 15 6 0 -1.364434 7.115304 3.453919 16 6 0 -1.472846 7.893717 5.807505 17 6 0 -2.182970 7.278222 8.052155 18 6 0 -0.862871 7.032148 7.771469 19 6 0 2.980640 4.685587 11.266069 20 6 0 0.124824 6.437176 8.682565 21 6 0 -0.109516 6.367900 10.064135 22 6 0 0.820633 5.792459 10.914127 23 6 0 2.016766 5.277916 10.392551 24 6 0 2.266461 5.349265 9.015130 25 6 0 1.326684 5.924084 8.173674 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968385 28 6 0 1.294977 9.718861 0.653794 29 6 0 0.327567 10.500709 0.041347 30 6 0 -0.791195 10.863464 0.784799 31 6 0 -0.900686 10.436259 2.098350 32 1 0 3.989779 11.868466 6.118714 33 1 0 0.834739 12.611517 3.507631 34 1 0 0.911035 7.992839 5.326937 35 1 0 -2.211547 8.973727 4.140462 36 1 0 -2.733155 7.070296 8.958601 37 1 0 -1.019388 6.782805 10.485356 38 1 0 0.631889 5.746175 11.981246 39 1 0 3.191851 4.952020 8.611902 40 1 0 1.515548 5.972966 7.107178 41 1 0 1.958833 8.682241 2.414587 42 1 0 0.449153 10.815772 -0.988876 43 1 0 -1.580373 11.473017 0.358547 44 1 0 -0.939874 11.090004 4.828561 45 1 0 -0.258180 10.114520 6.141991 46 1 0 -0.481616 6.497545 3.633670 47 1 0 -2.257028 6.511271 3.636143 48 1 0 -1.367288 7.422576 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793735 0.000000 5 N 5.442849 3.895247 5.611643 2.846696 0.000000 6 N 5.923761 5.196457 6.217129 3.090222 1.350354 7 N 7.629524 5.347566 5.672913 4.499323 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377568 9 N 9.350106 12.702319 13.158463 9.022379 10.172385 10 C 7.206472 5.860755 6.200110 4.067717 2.082461 11 C 6.598678 4.038831 5.264148 3.809649 1.346250 12 C 4.088243 3.016998 5.831319 2.422687 1.445478 13 C 4.036573 2.887098 4.882003 1.403149 2.499763 14 C 2.848107 3.008112 5.879324 2.439262 3.847802 15 C 3.716195 3.810429 5.599014 2.960091 5.057618 16 C 1.738015 4.231371 7.163480 2.935200 4.263673 17 C 1.715054 6.341180 9.529456 4.983078 5.920579 18 C 2.543572 6.356376 8.781546 4.079587 5.339297 19 C 8.190032 11.585157 12.257484 7.987347 9.171805 20 C 3.983391 7.641376 9.480793 4.757583 6.050828 21 C 4.700281 8.732047 10.837190 6.080026 7.044086 22 C 6.074744 9.958450 11.634602 6.967568 7.955078 23 C 6.765589 10.226710 11.217384 6.773257 8.003431 24 C 6.297204 9.318021 9.912785 5.616399 7.143512 25 C 4.981808 7.997853 8.974261 4.478133 6.119560 26 C 5.266009 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033970 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927194 2.343956 3.609552 4.798193 4.724123 31 C 5.606863 1.355061 4.068234 3.686640 3.691416 32 H 7.989827 6.935885 6.850159 4.793044 3.124563 33 H 6.787558 3.435586 5.061905 4.297451 2.136527 34 H 4.110214 4.783091 5.739211 0.977188 3.230075 35 H 2.843674 2.290845 6.229623 3.356775 4.117444 36 H 2.449403 7.251533 10.609174 6.046983 6.844217 37 H 4.424572 8.741820 11.366364 6.581580 7.293188 38 H 6.771748 10.820528 12.683025 7.988675 8.802937 39 H 7.122530 9.758336 9.752003 5.804453 7.472292 40 H 4.925499 7.378256 7.964818 3.630067 5.623256 41 H 6.562142 4.514155 2.590321 2.248486 3.778747 42 H 8.874430 4.505248 2.596166 5.991643 6.132073 43 H 7.368070 2.555185 4.509546 5.767774 5.454544 44 H 4.155991 2.315408 6.150326 3.361141 2.073026 45 H 3.492625 3.842523 6.773211 2.725881 2.042647 46 H 4.210570 4.652652 5.473499 2.625125 5.183272 47 H 3.465306 4.391189 6.574231 3.943024 5.961786 48 H 4.611166 3.470750 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180671 11.265994 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951084 0.000000 11 C 2.203915 1.321597 5.668707 11.343265 2.086470 12 C 2.432576 3.602784 3.376637 10.052641 3.471741 13 C 3.301279 4.418382 2.972954 10.017336 4.295527 14 C 4.609170 5.901769 2.478350 10.053093 5.730164 15 C 5.742094 6.940692 3.172764 10.364946 6.788751 16 C 4.705870 6.430173 1.304637 8.894602 5.979294 17 C 6.019013 8.034519 2.306626 7.760896 7.335300 18 C 5.233567 7.363958 1.378587 6.863107 6.539272 19 C 8.245614 10.389552 6.487468 1.163013 9.101141 20 C 5.623006 7.863524 2.462835 5.393642 6.844606 21 C 6.532179 8.787261 3.732538 4.832382 7.708859 22 C 7.258685 9.510334 4.877772 3.510083 8.326666 23 C 7.189257 9.399144 5.090238 2.592327 8.164220 24 C 6.370162 8.537808 4.251958 3.511639 7.347940 25 C 5.536007 7.732284 2.870937 4.834363 6.648144 26 C 4.037248 4.386129 4.430074 11.353614 4.670796 27 C 4.414879 4.498181 5.186818 11.521171 4.799495 28 C 5.503850 5.081553 6.536376 12.835300 5.652955 29 C 6.196276 5.542017 7.211426 13.926227 6.328010 30 C 5.934068 5.447004 6.692510 13.798055 6.230415 31 C 4.923367 4.889160 5.367316 12.578112 5.451623 32 H 2.100731 2.150797 6.350324 9.650665 1.081825 33 H 3.232730 2.148604 6.165632 12.289083 3.146427 34 H 3.241762 5.025678 1.920199 8.168915 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887760 8.923055 3.350449 7.716745 8.187722 37 H 6.896470 9.106718 4.073179 5.635865 8.097479 38 H 8.087396 10.319535 5.836200 3.491699 9.123140 39 H 6.634099 8.687569 4.891993 3.494971 7.491783 40 H 5.129369 7.219082 2.524411 5.648661 6.218976 41 H 4.202756 4.560322 4.929562 10.713060 4.599590 42 H 7.145096 6.270092 8.284602 14.927875 7.155427 43 H 6.730296 6.118314 7.453595 14.711007 6.999413 44 H 3.259957 3.959145 4.090243 10.984715 4.117629 45 H 2.517238 4.185974 2.765743 9.229124 3.746817 46 H 5.642990 6.971456 2.991177 9.638875 6.673581 47 H 6.639224 7.929340 3.469877 10.543124 7.748051 48 H 6.090165 6.953727 4.180074 11.327876 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212309 4.789183 4.818857 3.915598 4.673362 18 C 6.673986 4.387657 4.272268 3.671221 4.347381 19 C 10.380637 8.974885 8.933161 8.921608 9.263524 20 C 7.389523 5.369205 5.285661 4.934194 5.478730 21 C 8.377030 6.411809 6.530860 6.146938 6.769666 22 C 9.257461 7.492595 7.598028 7.345312 7.885375 23 C 9.261807 7.685187 7.633257 7.544547 7.934300 24 C 8.377609 6.841147 6.601966 6.599744 6.872362 25 C 7.400267 5.642002 5.346225 5.237602 5.562122 26 C 3.316565 2.517995 1.524988 2.537874 2.998596 27 C 3.738422 3.586335 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125970 5.096026 30 C 4.381422 4.399277 3.851600 4.424445 4.636972 31 C 3.686110 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639455 33 H 1.081077 2.860789 3.591897 4.875291 5.920102 34 H 4.387219 2.659586 1.923777 2.478442 3.075064 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130620 5.747293 5.878157 4.951790 5.672472 37 H 8.617676 6.563653 6.822154 6.313203 7.047746 38 H 10.093549 8.353478 8.559682 8.276409 8.864261 39 H 8.628661 7.298798 6.943585 7.075685 7.214175 40 H 6.852804 5.155120 4.629934 4.613453 4.790150 41 H 4.023690 3.825699 2.725091 3.862943 3.818325 42 H 5.547751 6.136480 5.437900 6.176761 6.059785 43 H 5.028738 5.080242 4.700943 5.099465 5.349544 44 H 2.723950 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078973 4.224998 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979374 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297912 6.766870 27 C 4.873189 7.238629 6.555015 10.530683 7.372201 28 C 6.128029 8.531622 7.907973 11.865736 8.752135 29 C 6.579246 8.992234 8.555867 12.916998 9.551129 30 C 5.874659 8.222254 7.968544 12.737736 9.099771 31 C 4.533179 6.860411 6.616168 11.497042 7.771500 32 H 6.762821 7.931668 7.047679 8.894233 7.142136 33 H 5.733411 7.629108 7.224372 11.296840 8.087422 34 H 2.433858 4.184538 3.169449 7.105946 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742230 2.729808 4.583455 2.163039 38 H 6.867090 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034317 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275429 9.765556 6.905900 42 H 7.643512 10.058955 9.632283 13.934535 10.621396 43 H 6.520283 8.783566 8.671076 13.632538 9.877078 44 H 3.385061 5.144562 5.013266 9.890828 6.134797 45 H 2.553284 3.924045 3.538625 8.137533 4.485985 46 H 2.767200 4.798653 4.189575 8.574609 5.085544 47 H 2.690895 4.482730 4.394987 9.433031 5.580779 48 H 3.436289 5.707284 5.403942 10.242496 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081596 9.037358 7.929035 6.717920 27 C 8.704111 9.612664 9.368722 8.147021 7.061721 28 C 10.087421 10.996184 10.727831 9.484149 8.423178 29 C 10.850227 11.858671 11.716586 10.527368 9.385013 30 C 10.333483 11.441869 11.462630 10.367932 9.136649 31 C 8.979489 10.111663 10.193811 9.151512 7.888628 32 H 7.913709 8.364050 8.099000 7.338872 6.830125 33 H 9.102863 10.067568 10.128228 9.226195 8.169193 34 H 5.111066 6.005542 5.852683 4.735867 3.543504 35 H 6.804320 8.074473 8.403943 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255291 9.049228 8.674140 7.400712 6.416707 42 H 11.927478 12.924904 12.753907 11.544065 10.423578 43 H 11.064542 12.225131 12.328825 11.279845 10.015880 44 H 7.099225 8.258176 8.572051 7.795128 6.558490 45 H 5.426092 6.528195 6.829010 6.110352 4.919277 46 H 6.442526 7.429539 7.308343 6.150657 4.920411 47 H 6.778750 7.934592 8.089223 7.123603 5.811796 48 H 7.832752 8.935565 8.935742 7.822566 6.540416 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633946 6.461277 7.226130 7.233146 33 H 3.159579 3.675733 4.089457 4.089971 3.621211 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057818 4.104751 36 H 7.302340 8.314801 9.602633 10.032606 9.217938 37 H 8.342175 9.147964 10.518380 11.167562 10.526379 38 H 10.059767 10.636398 12.022192 12.855326 12.392427 39 H 8.152414 8.185662 9.468494 10.604079 10.586471 40 H 5.899038 6.126379 7.465022 8.475714 8.319286 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987093 4.052831 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324067 3.654135 4.734218 5.439199 5.222371 47 H 4.008190 4.727353 5.639130 5.959724 5.405591 48 H 2.666691 3.192151 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490854 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012590 4.964663 0.000000 35 H 2.833298 7.123864 4.786841 3.481434 0.000000 36 H 7.858160 8.734142 8.552664 5.226872 5.206687 37 H 9.148972 8.367991 9.279026 5.639150 6.817555 38 H 11.046144 9.117409 10.907622 7.028887 8.943160 39 H 9.447332 7.395262 9.501445 5.023913 8.084839 40 H 7.130745 6.469606 7.582255 2.759453 5.630028 41 H 3.369485 5.291250 4.230548 3.170952 4.522796 42 H 3.390732 8.010120 4.857154 6.933381 6.064863 43 H 2.136296 8.022624 4.128642 6.557717 4.576867 44 H 2.807663 5.154801 2.684979 3.642345 2.563057 45 H 4.106989 4.595870 3.790688 2.555956 3.020459 46 H 4.248093 7.417251 6.255344 2.653777 3.062839 47 H 4.428318 8.595656 6.840215 3.884643 2.513981 48 H 3.064999 7.890089 5.743618 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313143 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305411 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809936 10.094664 7.337684 5.436643 42 H 11.095403 12.250691 13.926890 11.579331 9.494001 43 H 9.730046 11.174304 13.144503 11.550558 9.240093 44 H 6.035821 7.110388 9.065751 8.310214 6.115984 45 H 4.829710 5.526716 7.346534 6.682408 4.607620 46 H 5.809678 6.878675 8.454968 6.376974 4.040929 47 H 5.372873 6.965429 8.864083 7.541865 5.154629 48 H 6.703386 8.112803 9.925003 8.087722 5.702607 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987251 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494975 6.393853 6.057146 4.767436 4.407279 47 H 4.896815 6.873350 5.984933 4.911370 4.822663 48 H 3.556672 5.131637 4.543203 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499991389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000007 -0.000009 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2795 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 0.000000084 -0.000000168 2 9 0.000000246 0.000000646 0.000000433 3 9 0.000000112 0.000000816 0.000000144 4 8 0.000000039 0.000000045 -0.000000016 5 7 0.000000239 0.000000059 0.000000422 6 7 0.000000301 -0.000000300 0.000000509 7 7 0.000000286 -0.000000078 0.000000753 8 7 -0.000000236 0.000000026 -0.000000337 9 7 -0.000000488 -0.000001456 -0.000000795 10 6 0.000000265 -0.000000237 0.000000581 11 6 0.000000462 0.000000154 0.000000669 12 6 0.000000107 -0.000000027 0.000000389 13 6 0.000000077 0.000000301 0.000000085 14 6 0.000000009 0.000000311 -0.000000009 15 6 -0.000000093 0.000000482 -0.000000284 16 6 0.000000074 0.000000137 -0.000000154 17 6 -0.000000213 -0.000000184 -0.000000154 18 6 -0.000000178 -0.000000376 -0.000000265 19 6 -0.000000418 -0.000001220 -0.000000697 20 6 -0.000000179 -0.000000584 -0.000000317 21 6 -0.000000217 -0.000000774 -0.000000294 22 6 -0.000000156 -0.000001059 -0.000000552 23 6 -0.000000331 -0.000001047 -0.000000551 24 6 -0.000000351 -0.000000801 -0.000000455 25 6 -0.000000126 -0.000000643 -0.000000456 26 6 0.000000073 0.000000545 0.000000163 27 6 0.000000096 0.000000572 0.000000131 28 6 0.000000159 0.000000728 0.000000283 29 6 0.000000208 0.000000991 0.000000307 30 6 0.000000244 0.000000935 0.000000392 31 6 0.000000214 0.000000687 0.000000391 32 1 0.000000263 -0.000000424 0.000000622 33 1 0.000000392 0.000000287 0.000000719 34 1 -0.000000103 0.000000009 -0.000000008 35 1 0.000000036 0.000000480 0.000000039 36 1 -0.000000138 -0.000000386 -0.000000250 37 1 -0.000000212 -0.000000750 -0.000000319 38 1 -0.000000298 -0.000001182 -0.000000506 39 1 -0.000000363 -0.000000829 -0.000000626 40 1 -0.000000257 -0.000000411 -0.000000474 41 1 0.000000025 0.000000433 0.000000018 42 1 0.000000250 0.000001136 0.000000403 43 1 0.000000283 0.000001079 0.000000513 44 1 0.000000215 0.000000252 0.000000377 45 1 0.000000113 -0.000000091 0.000000298 46 1 -0.000000186 0.000000407 -0.000000381 47 1 -0.000000165 0.000000567 -0.000000372 48 1 -0.000000071 0.000000688 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001456 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000049 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 5.91D-12 DEPred=-8.64D-12 R=-6.84D-01 Trust test=-6.84D-01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-4.03410904D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.765380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964712 7.977480 6.695203 2 9 0 -2.003133 10.812759 2.790477 3 9 0 2.382346 9.359624 -0.049466 4 8 0 1.084530 8.430862 4.470823 5 7 0 1.112604 11.208244 5.094551 6 7 0 2.114109 10.936117 5.958492 7 7 0 2.699025 12.629233 4.575613 8 7 0 -0.487526 7.380560 6.491537 9 7 0 3.764016 4.202871 11.977344 10 6 0 3.038395 11.812949 5.606708 11 6 0 1.479351 12.215170 4.279698 12 6 0 -0.110895 10.438694 5.110343 13 6 0 -0.054231 9.196523 4.177880 14 6 0 -1.351264 8.341293 4.376553 15 6 0 -1.364420 7.115299 3.453926 16 6 0 -1.472840 7.893724 5.807508 17 6 0 -2.182961 7.278241 8.052163 18 6 0 -0.862865 7.032156 7.771473 19 6 0 2.980631 4.685555 11.266061 20 6 0 0.124828 6.437176 8.682567 21 6 0 -0.109500 6.367920 10.064139 22 6 0 0.820645 5.792469 10.914128 23 6 0 2.016762 5.277895 10.392546 24 6 0 2.266445 5.349224 9.015122 25 6 0 1.326673 5.924055 8.173669 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183175 9.291835 1.968387 28 6 0 1.294983 9.718863 0.653795 29 6 0 0.327567 10.500701 0.041342 30 6 0 -0.791199 10.863450 0.784791 31 6 0 -0.900689 10.436249 2.098344 32 1 0 3.989756 11.868501 6.118735 33 1 0 0.834738 12.611516 3.507616 34 1 0 0.911039 7.992852 5.326944 35 1 0 -2.211544 8.973721 4.140459 36 1 0 -2.733145 7.070319 8.958611 37 1 0 -1.019360 6.782849 10.485365 38 1 0 0.631911 5.746199 11.981250 39 1 0 3.191823 4.951956 8.611889 40 1 0 1.515527 5.972922 7.107171 41 1 0 1.958844 8.682256 2.414592 42 1 0 0.449152 10.815761 -0.988881 43 1 0 -1.580381 11.472995 0.358535 44 1 0 -0.939882 11.090009 4.828546 45 1 0 -0.258194 10.114534 6.141986 46 1 0 -0.481600 6.497544 3.633682 47 1 0 -2.257012 6.511263 3.636151 48 1 0 -1.367272 7.422566 2.405311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920399 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642174 4.246252 4.793739 0.000000 5 N 5.442833 3.895252 5.611644 2.846695 0.000000 6 N 5.923740 5.196462 6.217140 3.090225 1.350354 7 N 7.629507 5.347577 5.672916 4.499321 2.192085 8 N 2.556217 5.270191 7.411989 2.767270 4.377573 9 N 9.350105 12.702329 13.158468 9.022385 10.172417 10 C 7.206451 5.860763 6.200122 4.067719 2.082461 11 C 6.598664 4.038840 5.264143 3.809645 1.346250 12 C 4.088230 3.016996 5.831318 2.422687 1.445479 13 C 4.036568 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008108 5.879326 2.439262 3.847801 15 C 3.716203 3.810425 5.599019 2.960091 5.057618 16 C 1.738016 4.231366 7.163482 2.935198 4.263669 17 C 1.715054 6.341175 9.529458 4.983075 5.920569 18 C 2.543572 6.356375 8.781548 4.079586 5.339297 19 C 8.190032 11.585166 12.257488 7.987352 9.171833 20 C 3.983391 7.641379 9.480795 4.757583 6.050838 21 C 4.700282 8.732045 10.837186 6.080019 7.044081 22 C 6.074745 9.958451 11.634599 6.967564 7.955082 23 C 6.765588 10.226716 11.217387 6.773261 8.003454 24 C 6.297202 9.318032 9.912794 5.616411 7.143552 25 C 4.981807 7.997862 8.974270 4.478146 6.119595 26 C 5.266005 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033973 4.687412 29 C 7.840893 3.617635 2.352110 4.947476 5.162541 30 C 6.927189 2.343956 3.609552 4.798194 4.724128 31 C 5.606857 1.355062 4.068234 3.686641 3.691421 32 H 7.989805 6.935893 6.850177 4.793048 3.124562 33 H 6.787549 3.435597 5.061889 4.297444 2.136527 34 H 4.110208 4.783089 5.739215 0.977188 3.230074 35 H 2.843673 2.290840 6.229624 3.356775 4.117444 36 H 2.449404 7.251528 10.609176 6.046980 6.844206 37 H 4.424575 8.741813 11.366355 6.581567 7.293165 38 H 6.771750 10.820527 12.683019 7.988667 8.802932 39 H 7.122528 9.758352 9.752018 5.804473 7.472346 40 H 4.925496 7.378268 7.964834 3.630091 5.623307 41 H 6.562144 4.514155 2.590321 2.248490 3.778746 42 H 8.874427 4.505248 2.596165 5.991645 6.132077 43 H 7.368063 2.555185 4.509546 5.767775 5.454550 44 H 4.155982 2.315404 6.150319 3.361140 2.073026 45 H 3.492605 3.842518 6.773213 2.725884 2.042647 46 H 4.210577 4.652649 5.473506 2.625126 5.183273 47 H 3.465319 4.391183 6.574236 3.943025 5.961785 48 H 4.611173 3.470747 4.882393 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432219 0.000000 9 N 9.180707 11.266029 7.633308 0.000000 10 C 1.321701 1.358178 5.732462 9.951122 0.000000 11 C 2.203915 1.321597 5.668711 11.343297 2.086470 12 C 2.432577 3.602784 3.376645 10.052668 3.471741 13 C 3.301282 4.418383 2.972957 10.017346 4.295530 14 C 4.609170 5.901770 2.478349 10.053092 5.730164 15 C 5.742096 6.940694 3.172757 10.364929 6.788754 16 C 4.705864 6.430169 1.304637 8.894601 5.979289 17 C 6.018997 8.034507 2.306626 7.760895 7.335284 18 C 5.233563 7.363956 1.378587 6.863107 6.539268 19 C 8.245646 10.389583 6.487468 1.163013 9.101174 20 C 5.623014 7.863531 2.462835 5.393642 6.844612 21 C 6.532167 8.787251 3.732536 4.832382 7.708845 22 C 7.258684 9.510333 4.877771 3.510083 8.326663 23 C 7.189283 9.399168 5.090238 2.592327 8.164246 24 C 6.370209 8.537851 4.251959 3.511639 7.347988 25 C 5.536049 7.732320 2.870939 4.834363 6.648185 26 C 4.037255 4.386134 4.430075 11.353622 4.670804 27 C 4.414888 4.498183 5.186820 11.521177 4.799504 28 C 5.503861 5.081559 6.536378 12.835306 5.652967 29 C 6.196287 5.542028 7.211426 13.926234 6.328024 30 C 5.934077 5.447016 6.692510 13.798063 6.230428 31 C 4.923374 4.889170 5.367316 12.578121 5.451633 32 H 2.100731 2.150797 6.350326 9.650707 1.081825 33 H 3.232730 2.148603 6.165636 12.289112 3.146427 34 H 3.241765 5.025676 1.920198 8.168921 4.381445 35 H 5.086012 6.137248 3.322345 10.949206 6.145972 36 H 6.887741 8.923041 3.350449 7.716742 8.187702 37 H 6.896437 9.106688 4.073176 5.635865 8.097443 38 H 8.087384 10.319524 5.836199 3.491699 9.123125 39 H 6.634167 8.687633 4.891995 3.494971 7.491855 40 H 5.129432 7.219137 2.524414 5.648661 6.219039 41 H 4.202763 4.560319 4.929566 10.713065 4.599596 42 H 7.145107 6.270104 8.284602 14.927881 7.155443 43 H 6.730305 6.118329 7.453594 14.711016 6.999427 44 H 3.259957 3.959145 4.090254 10.984746 4.117629 45 H 2.517238 4.185974 2.765754 9.229157 3.746817 46 H 5.642993 6.971457 2.991168 9.638852 6.673584 47 H 6.639224 7.929341 3.469870 10.543101 7.748053 48 H 6.090168 6.953730 4.180068 11.327859 6.995307 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544808 1.566264 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452021 2.969479 2.522979 1.504239 2.481340 17 C 7.212301 4.789178 4.818855 3.915599 4.673365 18 C 6.673987 4.387661 4.272269 3.671221 4.347377 19 C 10.380665 8.974910 8.933170 8.921607 9.263508 20 C 7.389532 5.369217 5.285665 4.934193 5.478721 21 C 8.377025 6.411810 6.530857 6.146936 6.769661 22 C 9.257464 7.492603 7.598028 7.345311 7.885366 23 C 9.261830 7.685209 7.633264 7.544546 7.934285 24 C 8.377647 6.841180 6.601981 6.599744 6.872343 25 C 7.400300 5.642033 5.346239 5.237602 5.562105 26 C 3.316566 2.517995 1.524987 2.537874 2.998598 27 C 3.738418 3.586334 2.534190 3.623006 3.665294 28 C 4.405986 4.728157 3.809514 4.770665 4.657436 29 C 4.714836 5.088306 4.354032 5.125969 5.096028 30 C 4.381430 4.399276 3.851600 4.424443 4.636971 31 C 3.686117 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221132 6.633467 7.639459 33 H 1.081077 2.860789 3.591894 4.875290 5.920100 34 H 4.387217 2.659588 1.923777 2.478441 3.075062 35 H 4.914172 2.738530 2.169111 1.093521 2.154688 36 H 8.130611 5.747287 5.878155 4.951791 5.672476 37 H 8.617654 6.563640 6.822145 6.313200 7.047745 38 H 10.093544 8.353480 8.559679 8.276407 8.864255 39 H 8.628715 7.298840 6.943605 7.075685 7.214152 40 H 6.852851 5.155161 4.629955 4.613453 4.790127 41 H 4.023682 3.825698 2.725092 3.862946 3.818331 42 H 5.547755 6.136478 5.437900 6.176760 6.059786 43 H 5.028748 5.080240 4.700942 5.099462 5.349542 44 H 2.723950 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730556 4.176699 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712088 3.515158 2.172001 1.093063 48 H 5.880956 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230630 0.000000 21 C 4.722889 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453007 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402392 26 C 3.865349 6.248256 5.758514 10.297919 6.766873 27 C 4.873190 7.238630 6.555016 10.530689 7.372203 28 C 6.128029 8.531623 7.907974 11.865741 8.752137 29 C 6.579245 8.992233 8.555867 12.917004 9.551130 30 C 5.874657 8.222251 7.968543 12.737744 9.099773 31 C 4.533177 6.860408 6.616168 11.497050 7.771502 32 H 6.762815 7.931649 7.047673 8.894268 7.142141 33 H 5.733410 7.629105 7.224375 11.296866 8.087432 34 H 2.433855 4.184534 3.169447 7.105951 3.781330 35 H 2.119229 4.263438 4.332768 9.804145 5.702933 36 H 3.492250 1.080547 2.215559 6.607470 2.940251 37 H 4.829289 2.742235 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883299 4.634008 2.675855 3.408422 40 H 3.782716 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934541 10.621398 43 H 6.520280 8.783562 8.671074 13.632545 9.877080 44 H 3.385063 5.144563 5.013275 9.890857 6.134813 45 H 2.553280 3.924036 3.538631 8.137564 4.486002 46 H 2.767200 4.798655 4.189569 8.574588 5.085531 47 H 2.690895 4.482734 4.394983 9.433009 5.580768 48 H 3.436289 5.707287 5.403938 10.242480 6.526967 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415262 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081596 9.037364 7.929047 6.717931 27 C 8.704108 9.612662 9.368726 8.147032 7.061732 28 C 10.087417 10.996182 10.727835 9.484159 8.423187 29 C 10.850224 11.858670 11.716591 10.527378 9.385022 30 C 10.333480 11.441869 11.462636 10.367942 9.136658 31 C 8.979486 10.111663 10.193817 9.151523 7.888638 32 H 7.913691 8.364043 8.099027 7.338925 6.830169 33 H 9.102861 10.067573 10.128249 9.226228 8.169222 34 H 5.111059 6.005538 5.852686 4.735879 3.543518 35 H 6.804321 8.074474 8.403945 7.546635 6.171404 36 H 2.932417 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255287 9.049225 8.674144 7.400724 6.416719 42 H 11.927475 12.924903 12.753911 11.544075 10.423587 43 H 11.064539 12.225132 12.328831 11.279855 10.015888 44 H 7.099232 8.258190 8.572077 7.795162 6.558521 45 H 5.426096 6.528207 6.829038 6.110392 4.919314 46 H 6.442518 7.429526 7.308323 6.150633 4.920388 47 H 6.778746 7.934582 8.089204 7.123576 5.811771 48 H 7.832747 8.935557 8.935728 7.822548 6.540400 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641975 5.633959 6.461294 7.226148 7.233161 33 H 3.159574 3.675720 4.089445 4.089966 3.621213 34 H 3.196343 3.611277 4.996484 5.879399 5.636408 35 H 2.764714 4.042674 5.000779 5.057817 4.104748 36 H 7.302339 8.314802 9.602634 10.032605 9.217935 37 H 8.342166 9.147955 10.518371 11.167553 10.526371 38 H 10.059764 10.636393 12.022186 12.855322 12.392425 39 H 8.152431 8.185679 9.468510 10.604094 10.586487 40 H 5.899056 6.126397 7.465037 8.475728 8.319299 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740681 3.990151 4.929828 4.987086 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654141 4.734224 5.439202 5.222372 47 H 4.008190 4.727357 5.639133 5.959724 5.405589 48 H 2.666692 3.192155 3.927899 4.235061 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490866 0.000000 33 H 3.119222 4.162229 0.000000 34 H 4.435809 5.012593 4.964658 0.000000 35 H 2.833295 7.123865 4.786844 3.481433 0.000000 36 H 7.858157 8.734119 8.552660 5.226868 5.206688 37 H 9.148963 8.367948 9.279010 5.639136 6.817555 38 H 11.046142 9.117389 10.907621 7.028880 8.943162 39 H 9.447349 7.395344 9.501490 5.023932 8.084842 40 H 7.130760 6.469673 7.582296 2.759480 5.630030 41 H 3.369485 5.291261 4.230532 3.170956 4.522798 42 H 3.390732 8.010140 4.857150 6.933383 6.064861 43 H 2.136295 8.022640 4.128649 6.557717 4.576863 44 H 2.807657 5.154800 2.684980 3.642346 2.563057 45 H 4.106987 4.595869 3.790689 2.555960 3.020454 46 H 4.248093 7.417256 6.255341 2.653775 3.062839 47 H 4.428315 8.595658 6.840214 3.884641 2.513980 48 H 3.064998 7.890096 5.743617 3.748582 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313152 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301819 4.959450 4.305411 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809927 10.094658 7.337702 5.436664 42 H 11.095402 12.250683 13.926886 11.579346 9.494014 43 H 9.730042 11.174296 13.144501 11.550573 9.240104 44 H 6.035821 7.110383 9.065760 8.310257 6.116023 45 H 4.829700 5.526703 7.346539 6.682459 4.607669 46 H 5.809681 6.878672 8.454958 6.376945 4.040899 47 H 5.372879 6.965434 8.864078 7.541832 5.154594 48 H 6.703390 8.112802 9.924996 8.087700 5.702586 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987243 4.531877 0.000000 45 H 4.567290 7.200092 6.086205 1.772392 0.000000 46 H 3.494984 6.393856 6.057146 4.767436 4.407279 47 H 4.896821 6.873351 5.984929 4.911370 4.822660 48 H 3.556677 5.131638 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722158 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495082168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000007 0.000009 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2421 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3052 2483. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 0.000000063 -0.000000069 2 9 0.000000202 0.000000720 0.000000352 3 9 0.000000116 0.000000786 0.000000183 4 8 -0.000000045 0.000000182 -0.000000007 5 7 0.000000254 -0.000000064 0.000000563 6 7 0.000000112 -0.000000191 0.000000371 7 7 0.000000458 -0.000000020 0.000000738 8 7 0.000000019 -0.000000254 -0.000000075 9 7 -0.000000347 -0.000001496 -0.000000673 10 6 0.000000320 -0.000000305 0.000000640 11 6 0.000000201 0.000000055 0.000000655 12 6 0.000000248 0.000000236 0.000000282 13 6 0.000000071 0.000000215 0.000000146 14 6 -0.000000025 0.000000369 -0.000000089 15 6 -0.000000131 0.000000539 -0.000000244 16 6 -0.000000203 0.000000072 -0.000000105 17 6 -0.000000047 -0.000000292 -0.000000328 18 6 -0.000000118 -0.000000233 -0.000000285 19 6 -0.000000452 -0.000001255 -0.000000731 20 6 -0.000000241 -0.000000525 -0.000000441 21 6 -0.000000232 -0.000000793 -0.000000450 22 6 -0.000000359 -0.000000994 -0.000000431 23 6 -0.000000263 -0.000001046 -0.000000531 24 6 -0.000000273 -0.000000815 -0.000000597 25 6 -0.000000351 -0.000000513 -0.000000462 26 6 0.000000168 0.000000476 0.000000230 27 6 0.000000091 0.000000523 0.000000157 28 6 0.000000122 0.000000816 0.000000158 29 6 0.000000228 0.000000941 0.000000395 30 6 0.000000235 0.000000935 0.000000430 31 6 0.000000169 0.000000734 0.000000276 32 1 0.000000321 -0.000000460 0.000000621 33 1 0.000000369 0.000000321 0.000000752 34 1 0.000000009 -0.000000068 -0.000000169 35 1 0.000000064 0.000000446 0.000000086 36 1 -0.000000173 -0.000000317 -0.000000312 37 1 -0.000000175 -0.000000798 -0.000000323 38 1 -0.000000298 -0.000001190 -0.000000496 39 1 -0.000000333 -0.000000798 -0.000000616 40 1 -0.000000223 -0.000000386 -0.000000423 41 1 0.000000042 0.000000367 0.000000061 42 1 0.000000249 0.000001144 0.000000415 43 1 0.000000313 0.000001083 0.000000510 44 1 0.000000246 0.000000199 0.000000521 45 1 0.000000159 -0.000000047 0.000000262 46 1 -0.000000147 0.000000390 -0.000000353 47 1 -0.000000166 0.000000544 -0.000000383 48 1 -0.000000081 0.000000704 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000047 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -1.77D-11 DEPred=-8.77D-12 R= 2.02D+00 Trust test= 2.02D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.63695911D-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= 2.25815739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 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1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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-1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11130 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05315 -0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36131 0.00000 0.00000 0.00001 0.00001 2.36133 D64 -0.80829 0.00000 0.00000 0.00001 0.00001 -0.80828 D65 -1.77118 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34240 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D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.848768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977461 6.695196 2 9 0 -2.003127 10.812775 2.790486 3 9 0 2.382337 9.359616 -0.049469 4 8 0 1.084525 8.430851 4.470816 5 7 0 1.112614 11.208232 5.094553 6 7 0 2.114124 10.936094 5.958482 7 7 0 2.699036 12.629217 4.575610 8 7 0 -0.487530 7.380557 6.491535 9 7 0 3.764028 4.202912 11.977355 10 6 0 3.038412 11.812925 5.606696 11 6 0 1.479357 12.215162 4.279704 12 6 0 -0.110888 10.438685 5.110349 13 6 0 -0.054233 9.196518 4.177880 14 6 0 -1.351269 8.341294 4.376552 15 6 0 -1.364433 7.115304 3.453920 16 6 0 -1.472846 7.893718 5.807505 17 6 0 -2.182969 7.278223 8.052156 18 6 0 -0.862870 7.032148 7.771469 19 6 0 2.980639 4.685586 11.266069 20 6 0 0.124824 6.437176 8.682565 21 6 0 -0.109515 6.367901 10.064135 22 6 0 0.820634 5.792460 10.914127 23 6 0 2.016766 5.277915 10.392551 24 6 0 2.266460 5.349262 9.015130 25 6 0 1.326684 5.924082 8.173673 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968385 28 6 0 1.294978 9.718862 0.653795 29 6 0 0.327567 10.500709 0.041347 30 6 0 -0.791196 10.863463 0.784798 31 6 0 -0.900686 10.436258 2.098350 32 1 0 3.989778 11.868468 6.118715 33 1 0 0.834739 12.611517 3.507631 34 1 0 0.911035 7.992839 5.326937 35 1 0 -2.211547 8.973727 4.140462 36 1 0 -2.733155 7.070297 8.958602 37 1 0 -1.019386 6.782808 10.485357 38 1 0 0.631891 5.746177 11.981246 39 1 0 3.191850 4.952016 8.611901 40 1 0 1.515547 5.972963 7.107178 41 1 0 1.958833 8.682242 2.414587 42 1 0 0.449153 10.815772 -0.988876 43 1 0 -1.580373 11.473016 0.358546 44 1 0 -0.939874 11.090004 4.828561 45 1 0 -0.258180 10.114521 6.141991 46 1 0 -0.481615 6.497545 3.633671 47 1 0 -2.257027 6.511270 3.636143 48 1 0 -1.367287 7.422576 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793735 0.000000 5 N 5.442848 3.895247 5.611643 2.846696 0.000000 6 N 5.923760 5.196457 6.217130 3.090222 1.350354 7 N 7.629523 5.347566 5.672913 4.499323 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702319 13.158463 9.022379 10.172387 10 C 7.206471 5.860756 6.200110 4.067717 2.082461 11 C 6.598677 4.038831 5.264148 3.809649 1.346250 12 C 4.088242 3.016998 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882003 1.403149 2.499763 14 C 2.848107 3.008112 5.879324 2.439262 3.847802 15 C 3.716195 3.810428 5.599014 2.960091 5.057618 16 C 1.738015 4.231371 7.163480 2.935200 4.263673 17 C 1.715054 6.341180 9.529456 4.983077 5.920578 18 C 2.543572 6.356376 8.781546 4.079587 5.339297 19 C 8.190032 11.585157 12.257484 7.987347 9.171806 20 C 3.983391 7.641376 9.480793 4.757583 6.050828 21 C 4.700281 8.732047 10.837189 6.080025 7.044086 22 C 6.074744 9.958450 11.634602 6.967568 7.955078 23 C 6.765589 10.226710 11.217384 6.773257 8.003432 24 C 6.297204 9.318022 9.912785 5.616399 7.143515 25 C 4.981808 7.997853 8.974261 4.478134 6.119562 26 C 5.266009 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033970 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927194 2.343956 3.609552 4.798193 4.724123 31 C 5.606863 1.355061 4.068234 3.686640 3.691416 32 H 7.989826 6.935885 6.850160 4.793044 3.124563 33 H 6.787558 3.435586 5.061904 4.297451 2.136527 34 H 4.110214 4.783091 5.739211 0.977188 3.230075 35 H 2.843674 2.290845 6.229623 3.356775 4.117444 36 H 2.449403 7.251533 10.609174 6.046983 6.844217 37 H 4.424573 8.741820 11.366363 6.581579 7.293186 38 H 6.771749 10.820527 12.683025 7.988674 8.802936 39 H 7.122530 9.758337 9.752004 5.804455 7.472295 40 H 4.925499 7.378256 7.964819 3.630068 5.623259 41 H 6.562142 4.514155 2.590321 2.248486 3.778747 42 H 8.874430 4.505248 2.596166 5.991643 6.132073 43 H 7.368070 2.555185 4.509546 5.767774 5.454544 44 H 4.155990 2.315407 6.150326 3.361141 2.073026 45 H 3.492624 3.842523 6.773211 2.725881 2.042647 46 H 4.210570 4.652652 5.473499 2.625125 5.183272 47 H 3.465307 4.391189 6.574231 3.943024 5.961786 48 H 4.611166 3.470750 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180673 11.265995 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951085 0.000000 11 C 2.203915 1.321597 5.668707 11.343266 2.086470 12 C 2.432576 3.602784 3.376637 10.052642 3.471741 13 C 3.301279 4.418382 2.972954 10.017336 4.295527 14 C 4.609170 5.901769 2.478349 10.053093 5.730164 15 C 5.742094 6.940693 3.172764 10.364945 6.788751 16 C 4.705870 6.430173 1.304637 8.894602 5.979294 17 C 6.019012 8.034518 2.306626 7.760896 7.335299 18 C 5.233566 7.363958 1.378587 6.863107 6.539272 19 C 8.245616 10.389553 6.487468 1.163013 9.101142 20 C 5.623007 7.863524 2.462835 5.393642 6.844606 21 C 6.532178 8.787261 3.732538 4.832382 7.708858 22 C 7.258685 9.510333 4.877772 3.510083 8.326665 23 C 7.189258 9.399145 5.090238 2.592327 8.164222 24 C 6.370164 8.537810 4.251958 3.511639 7.347943 25 C 5.536009 7.732286 2.870937 4.834363 6.648146 26 C 4.037248 4.386129 4.430074 11.353614 4.670797 27 C 4.414880 4.498181 5.186818 11.521171 4.799496 28 C 5.503851 5.081553 6.536377 12.835300 5.652955 29 C 6.196277 5.542017 7.211426 13.926227 6.328010 30 C 5.934068 5.447004 6.692510 13.798055 6.230415 31 C 4.923367 4.889160 5.367316 12.578112 5.451624 32 H 2.100731 2.150797 6.350324 9.650667 1.081825 33 H 3.232730 2.148604 6.165632 12.289084 3.146427 34 H 3.241763 5.025678 1.920199 8.168915 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887758 8.923055 3.350449 7.716745 8.187720 37 H 6.896468 9.106716 4.073179 5.635865 8.097477 38 H 8.087394 10.319534 5.836200 3.491699 9.123139 39 H 6.634103 8.687573 4.891993 3.494971 7.491787 40 H 5.129373 7.219086 2.524412 5.648661 6.218980 41 H 4.202757 4.560321 4.929562 10.713060 4.599590 42 H 7.145096 6.270092 8.284602 14.927875 7.155428 43 H 6.730296 6.118314 7.453595 14.711008 6.999414 44 H 3.259957 3.959145 4.090243 10.984716 4.117629 45 H 2.517238 4.185974 2.765744 9.229125 3.746817 46 H 5.642990 6.971456 2.991176 9.638874 6.673581 47 H 6.639224 7.929340 3.469877 10.543123 7.748051 48 H 6.090165 6.953727 4.180074 11.327875 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212308 4.789182 4.818857 3.915598 4.673363 18 C 6.673986 4.387657 4.272268 3.671221 4.347381 19 C 10.380638 8.974886 8.933161 8.921607 9.263523 20 C 7.389524 5.369205 5.285661 4.934194 5.478730 21 C 8.377029 6.411808 6.530859 6.146937 6.769666 22 C 9.257461 7.492595 7.598027 7.345312 7.885374 23 C 9.261808 7.685188 7.633257 7.544547 7.934299 24 C 8.377611 6.841149 6.601967 6.599744 6.872361 25 C 7.400269 5.642004 5.346226 5.237602 5.562121 26 C 3.316565 2.517995 1.524988 2.537874 2.998597 27 C 3.738421 3.586335 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125970 5.096027 30 C 4.381422 4.399277 3.851600 4.424445 4.636972 31 C 3.686110 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639455 33 H 1.081077 2.860789 3.591897 4.875291 5.920101 34 H 4.387220 2.659587 1.923777 2.478442 3.075064 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130619 5.747292 5.878157 4.951790 5.672473 37 H 8.617675 6.563651 6.822153 6.313202 7.047746 38 H 10.093549 8.353478 8.559681 8.276409 8.864261 39 H 8.628664 7.298800 6.943586 7.075685 7.214173 40 H 6.852807 5.155123 4.629935 4.613453 4.790149 41 H 4.023690 3.825699 2.725091 3.862943 3.818325 42 H 5.547751 6.136479 5.437900 6.176761 6.059785 43 H 5.028738 5.080241 4.700943 5.099465 5.349544 44 H 2.723950 1.091256 2.189300 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176701 46 H 6.078973 4.224997 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979374 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429314 2.801317 24 C 5.544864 4.944252 3.764505 2.453007 2.425027 25 C 4.161200 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297912 6.766870 27 C 4.873189 7.238629 6.555015 10.530683 7.372201 28 C 6.128029 8.531622 7.907973 11.865736 8.752135 29 C 6.579246 8.992234 8.555867 12.916998 9.551129 30 C 5.874659 8.222254 7.968544 12.737737 9.099771 31 C 4.533179 6.860411 6.616168 11.497042 7.771500 32 H 6.762821 7.931667 7.047679 8.894234 7.142137 33 H 5.733411 7.629108 7.224372 11.296842 8.087423 34 H 2.433857 4.184538 3.169449 7.105946 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742231 2.729808 4.583454 2.163039 38 H 6.867090 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408421 40 H 3.782716 4.034316 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275429 9.765556 6.905900 42 H 7.643512 10.058955 9.632283 13.934535 10.621396 43 H 6.520283 8.783566 8.671075 13.632538 9.877078 44 H 3.385061 5.144562 5.013266 9.890829 6.134797 45 H 2.553284 3.924044 3.538626 8.137534 4.485986 46 H 2.767200 4.798653 4.189575 8.574608 5.085543 47 H 2.690895 4.482730 4.394987 9.433029 5.580778 48 H 3.436289 5.707284 5.403942 10.242495 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081596 9.037359 7.929036 6.717920 27 C 8.704111 9.612664 9.368722 8.147021 7.061722 28 C 10.087420 10.996184 10.727831 9.484150 8.423178 29 C 10.850227 11.858671 11.716586 10.527369 9.385014 30 C 10.333482 11.441869 11.462631 10.367932 9.136650 31 C 8.979488 10.111663 10.193811 9.151512 7.888629 32 H 7.913708 8.364049 8.099002 7.338875 6.830128 33 H 9.102862 10.067568 10.128229 9.226197 8.169195 34 H 5.111066 6.005542 5.852683 4.735867 3.543505 35 H 6.804320 8.074473 8.403943 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255291 9.049227 8.674140 7.400713 6.416707 42 H 11.927477 12.924904 12.753907 11.544066 10.423579 43 H 11.064542 12.225131 12.328825 11.279846 10.015880 44 H 7.099225 8.258176 8.572052 7.795130 6.558491 45 H 5.426092 6.528195 6.829011 6.110354 4.919278 46 H 6.442526 7.429538 7.308342 6.150656 4.920409 47 H 6.778750 7.934591 8.089222 7.123601 5.811795 48 H 7.832752 8.935565 8.935741 7.822565 6.540415 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633947 6.461277 7.226130 7.233146 33 H 3.159579 3.675732 4.089457 4.089970 3.621211 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057818 4.104751 36 H 7.302340 8.314801 9.602633 10.032606 9.217937 37 H 8.342174 9.147964 10.518380 11.167561 10.526379 38 H 10.059767 10.636397 12.022191 12.855326 12.392427 39 H 8.152415 8.185663 9.468495 10.604080 10.586472 40 H 5.899039 6.126380 7.465023 8.475715 8.319287 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990156 4.929835 4.987093 4.052831 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324067 3.654135 4.734219 5.439199 5.222371 47 H 4.008190 4.727354 5.639130 5.959724 5.405591 48 H 2.666691 3.192151 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012591 4.964663 0.000000 35 H 2.833298 7.123864 4.786841 3.481434 0.000000 36 H 7.858160 8.734141 8.552664 5.226872 5.206687 37 H 9.148971 8.367988 9.279024 5.639149 6.817555 38 H 11.046144 9.117408 10.907621 7.028887 8.943160 39 H 9.447333 7.395267 9.501447 5.023914 8.084839 40 H 7.130746 6.469610 7.582258 2.759455 5.630028 41 H 3.369485 5.291251 4.230548 3.170952 4.522796 42 H 3.390732 8.010121 4.857154 6.933381 6.064863 43 H 2.136296 8.022625 4.128642 6.557717 4.576867 44 H 2.807663 5.154801 2.684979 3.642345 2.563057 45 H 4.106989 4.595870 3.790688 2.555956 3.020459 46 H 4.248093 7.417251 6.255344 2.653777 3.062839 47 H 4.428318 8.595656 6.840215 3.884643 2.513981 48 H 3.064999 7.890089 5.743618 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313144 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305411 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809936 10.094663 7.337685 5.436644 42 H 11.095403 12.250691 13.926890 11.579332 9.494002 43 H 9.730046 11.174303 13.144503 11.550559 9.240094 44 H 6.035821 7.110387 9.065751 8.310216 6.115987 45 H 4.829709 5.526714 7.346534 6.682411 4.607623 46 H 5.809679 6.878675 8.454967 6.376972 4.040927 47 H 5.372874 6.965430 8.864083 7.541863 5.154627 48 H 6.703386 8.112803 9.925003 8.087720 5.702606 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987251 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494975 6.393853 6.057147 4.767436 4.407279 47 H 4.896815 6.873351 5.984933 4.911370 4.822663 48 H 3.556672 5.131637 4.543203 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499907616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000007 -0.000009 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2032 958. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3295 3013. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 0.000000080 -0.000000183 2 9 0.000000256 0.000000646 0.000000421 3 9 0.000000120 0.000000812 0.000000137 4 8 0.000000033 0.000000046 -0.000000015 5 7 0.000000194 0.000000069 0.000000385 6 7 0.000000336 -0.000000316 0.000000553 7 7 0.000000260 -0.000000110 0.000000767 8 7 -0.000000234 0.000000043 -0.000000376 9 7 -0.000000548 -0.000001419 -0.000000849 10 6 0.000000272 -0.000000206 0.000000550 11 6 0.000000507 0.000000189 0.000000667 12 6 0.000000080 -0.000000046 0.000000382 13 6 0.000000072 0.000000310 0.000000078 14 6 0.000000001 0.000000311 0.000000021 15 6 -0.000000092 0.000000481 -0.000000281 16 6 0.000000043 0.000000138 -0.000000162 17 6 -0.000000224 -0.000000179 -0.000000161 18 6 -0.000000171 -0.000000397 -0.000000219 19 6 -0.000000123 -0.000001404 -0.000000429 20 6 -0.000000174 -0.000000585 -0.000000319 21 6 -0.000000229 -0.000000764 -0.000000340 22 6 -0.000000319 -0.000000986 -0.000000501 23 6 -0.000000444 -0.000000976 -0.000000653 24 6 -0.000000334 -0.000000783 -0.000000637 25 6 -0.000000171 -0.000000619 -0.000000461 26 6 0.000000089 0.000000544 0.000000152 27 6 0.000000074 0.000000577 0.000000147 28 6 0.000000161 0.000000722 0.000000296 29 6 0.000000208 0.000000993 0.000000297 30 6 0.000000231 0.000000939 0.000000401 31 6 0.000000216 0.000000678 0.000000415 32 1 0.000000260 -0.000000431 0.000000625 33 1 0.000000389 0.000000281 0.000000726 34 1 -0.000000094 0.000000011 -0.000000017 35 1 0.000000044 0.000000472 0.000000041 36 1 -0.000000141 -0.000000386 -0.000000243 37 1 -0.000000203 -0.000000758 -0.000000316 38 1 -0.000000282 -0.000001196 -0.000000468 39 1 -0.000000324 -0.000000846 -0.000000614 40 1 -0.000000250 -0.000000413 -0.000000466 41 1 0.000000027 0.000000431 0.000000015 42 1 0.000000251 0.000001139 0.000000398 43 1 0.000000283 0.000001081 0.000000510 44 1 0.000000227 0.000000252 0.000000386 45 1 0.000000119 -0.000000087 0.000000299 46 1 -0.000000190 0.000000407 -0.000000383 47 1 -0.000000163 0.000000567 -0.000000375 48 1 -0.000000071 0.000000686 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001419 RMS 0.000000467 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 0.000000049 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 4.37D-11 DEPred=-7.85D-12 R=-5.56D+00 Trust test=-5.56D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.54066691D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26631 -0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00000 -0.00000 -1.56633 D15 2.57044 -0.00000 0.00000 -0.00000 -0.00000 2.57043 D16 0.53113 -0.00000 0.00000 -0.00000 -0.00000 0.53113 D17 1.54006 -0.00000 0.00000 -0.00000 -0.00000 1.54005 D18 -0.60637 0.00000 0.00000 -0.00000 -0.00000 -0.60637 D19 -2.64567 0.00000 0.00000 -0.00000 -0.00000 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D30 0.91814 0.00000 0.00000 -0.00000 -0.00000 0.91814 D31 3.03379 0.00000 0.00000 -0.00000 -0.00000 3.03379 D32 -1.13545 -0.00000 0.00000 -0.00000 -0.00000 -1.13545 D33 3.04831 0.00000 0.00000 -0.00000 -0.00000 3.04830 D34 -1.11923 0.00000 0.00000 -0.00000 -0.00000 -1.11923 D35 0.99472 -0.00000 0.00000 -0.00001 -0.00001 0.99471 D36 -1.14767 0.00000 0.00000 -0.00000 -0.00000 -1.14767 D37 0.96798 -0.00000 0.00000 -0.00000 -0.00000 0.96798 D38 3.08193 -0.00000 0.00000 -0.00001 -0.00001 3.08192 D39 -1.05376 -0.00000 0.00000 -0.00000 -0.00000 -1.05376 D40 1.07600 -0.00000 0.00000 -0.00000 -0.00000 1.07600 D41 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D42 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D43 -1.03499 -0.00000 0.00000 -0.00000 -0.00000 -1.03499 D44 1.02890 -0.00000 0.00000 -0.00000 -0.00000 1.02890 D45 1.01135 0.00000 0.00000 0.00000 0.00000 1.01135 D46 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D47 -1.07818 0.00000 0.00000 0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11130 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05315 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36131 D64 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80829 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77118 D66 1.34242 -0.00000 0.00000 -0.00001 -0.00001 1.34240 D67 0.30103 -0.00000 0.00000 -0.00001 -0.00001 0.30102 D68 -2.86858 -0.00000 0.00000 -0.00001 -0.00001 -2.86859 D69 -0.01285 0.00000 0.00000 0.00000 0.00000 -0.01285 D70 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D71 3.10316 -0.00000 0.00000 -0.00000 -0.00000 3.10316 D72 -0.02292 0.00000 0.00000 -0.00000 -0.00000 -0.02292 D73 2.86904 -0.00000 0.00000 -0.00001 -0.00001 2.86902 D74 -0.27415 -0.00000 0.00000 -0.00001 -0.00001 -0.27416 D75 -0.28887 -0.00000 0.00000 -0.00001 -0.00001 -0.28889 D76 2.85113 -0.00000 0.00000 -0.00002 -0.00002 2.85112 D77 3.12941 -0.00000 0.00000 -0.00000 -0.00000 3.12941 D78 -0.03135 -0.00000 0.00000 -0.00000 -0.00000 -0.03135 D79 -0.01061 -0.00000 0.00000 -0.00000 -0.00000 -0.01061 D80 3.11182 -0.00000 0.00000 -0.00000 -0.00000 3.11181 D81 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D82 0.00084 0.00000 0.00000 0.00000 0.00000 0.00085 D83 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13946 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.186143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964712 7.977479 6.695203 2 9 0 -2.003133 10.812760 2.790478 3 9 0 2.382346 9.359624 -0.049466 4 8 0 1.084530 8.430862 4.470822 5 7 0 1.112605 11.208243 5.094551 6 7 0 2.114110 10.936116 5.958491 7 7 0 2.699025 12.629233 4.575612 8 7 0 -0.487526 7.380560 6.491537 9 7 0 3.764017 4.202872 11.977345 10 6 0 3.038396 11.812949 5.606707 11 6 0 1.479351 12.215170 4.279698 12 6 0 -0.110895 10.438693 5.110343 13 6 0 -0.054231 9.196522 4.177880 14 6 0 -1.351264 8.341293 4.376553 15 6 0 -1.364421 7.115299 3.453926 16 6 0 -1.472840 7.893724 5.807508 17 6 0 -2.182962 7.278241 8.052163 18 6 0 -0.862865 7.032156 7.771473 19 6 0 2.980631 4.685555 11.266062 20 6 0 0.124828 6.437176 8.682567 21 6 0 -0.109501 6.367918 10.064139 22 6 0 0.820644 5.792468 10.914128 23 6 0 2.016762 5.277896 10.392546 24 6 0 2.266446 5.349226 9.015122 25 6 0 1.326673 5.924056 8.173669 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183175 9.291835 1.968387 28 6 0 1.294982 9.718863 0.653795 29 6 0 0.327567 10.500701 0.041342 30 6 0 -0.791199 10.863450 0.784791 31 6 0 -0.900689 10.436249 2.098344 32 1 0 3.989757 11.868500 6.118733 33 1 0 0.834738 12.611516 3.507616 34 1 0 0.911039 7.992851 5.326944 35 1 0 -2.211544 8.973721 4.140459 36 1 0 -2.733145 7.070319 8.958611 37 1 0 -1.019362 6.782846 10.485364 38 1 0 0.631909 5.746197 11.981250 39 1 0 3.191825 4.951959 8.611890 40 1 0 1.515528 5.972924 7.107171 41 1 0 1.958843 8.682255 2.414592 42 1 0 0.449152 10.815761 -0.988881 43 1 0 -1.580381 11.472996 0.358536 44 1 0 -0.939881 11.090008 4.828547 45 1 0 -0.258192 10.114533 6.141986 46 1 0 -0.481600 6.497544 3.633682 47 1 0 -2.257013 6.511263 3.636150 48 1 0 -1.367273 7.422566 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920399 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642174 4.246252 4.793739 0.000000 5 N 5.442833 3.895251 5.611644 2.846695 0.000000 6 N 5.923741 5.196461 6.217139 3.090225 1.350354 7 N 7.629508 5.347575 5.672916 4.499321 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377573 9 N 9.350106 12.702329 13.158468 9.022385 10.172417 10 C 7.206452 5.860762 6.200121 4.067719 2.082461 11 C 6.598665 4.038839 5.264143 3.809645 1.346250 12 C 4.088230 3.016996 5.831318 2.422687 1.445479 13 C 4.036568 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008108 5.879326 2.439262 3.847801 15 C 3.716203 3.810425 5.599018 2.960091 5.057618 16 C 1.738016 4.231366 7.163482 2.935198 4.263669 17 C 1.715054 6.341175 9.529458 4.983075 5.920570 18 C 2.543572 6.356375 8.781548 4.079586 5.339298 19 C 8.190032 11.585166 12.257488 7.987353 9.171833 20 C 3.983391 7.641378 9.480795 4.757584 6.050838 21 C 4.700282 8.732045 10.837186 6.080020 7.044082 22 C 6.074745 9.958451 11.634600 6.967564 7.955083 23 C 6.765588 10.226716 11.217387 6.773261 8.003454 24 C 6.297202 9.318031 9.912794 5.616411 7.143550 25 C 4.981807 7.997861 8.974270 4.478145 6.119594 26 C 5.266005 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648242 3.667493 28 C 7.594473 4.079165 1.343870 4.033973 4.687412 29 C 7.840893 3.617635 2.352110 4.947476 5.162540 30 C 6.927189 2.343956 3.609552 4.798194 4.724128 31 C 5.606857 1.355061 4.068234 3.686641 3.691420 32 H 7.989806 6.935892 6.850176 4.793048 3.124562 33 H 6.787549 3.435596 5.061890 4.297445 2.136527 34 H 4.110209 4.783089 5.739215 0.977188 3.230074 35 H 2.843673 2.290840 6.229624 3.356775 4.117444 36 H 2.449404 7.251528 10.609176 6.046980 6.844207 37 H 4.424575 8.741813 11.366356 6.581568 7.293167 38 H 6.771750 10.820527 12.683020 7.988668 8.802933 39 H 7.122529 9.758351 9.752017 5.804472 7.472344 40 H 4.925496 7.378267 7.964833 3.630090 5.623305 41 H 6.562144 4.514155 2.590321 2.248490 3.778746 42 H 8.874427 4.505248 2.596165 5.991645 6.132076 43 H 7.368063 2.555185 4.509546 5.767775 5.454549 44 H 4.155981 2.315404 6.150319 3.361140 2.073026 45 H 3.492606 3.842518 6.773212 2.725883 2.042647 46 H 4.210577 4.652649 5.473506 2.625126 5.183273 47 H 3.465318 4.391184 6.574235 3.943025 5.961785 48 H 4.611173 3.470747 4.882392 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437863 6.432219 0.000000 9 N 9.180707 11.266029 7.633308 0.000000 10 C 1.321701 1.358178 5.732462 9.951122 0.000000 11 C 2.203915 1.321597 5.668711 11.343297 2.086470 12 C 2.432577 3.602784 3.376644 10.052667 3.471741 13 C 3.301282 4.418383 2.972957 10.017346 4.295530 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742096 6.940694 3.172757 10.364930 6.788754 16 C 4.705865 6.430169 1.304637 8.894602 5.979289 17 C 6.018998 8.034508 2.306626 7.760895 7.335285 18 C 5.233564 7.363957 1.378587 6.863107 6.539269 19 C 8.245646 10.389583 6.487468 1.163013 9.101174 20 C 5.623015 7.863532 2.462836 5.393642 6.844613 21 C 6.532169 8.787253 3.732537 4.832383 7.708847 22 C 7.258686 9.510335 4.877772 3.510084 8.326664 23 C 7.189283 9.399168 5.090238 2.592328 8.164246 24 C 6.370208 8.537850 4.251959 3.511639 7.347987 25 C 5.536047 7.732319 2.870939 4.834363 6.648184 26 C 4.037255 4.386133 4.430075 11.353622 4.670804 27 C 4.414887 4.498183 5.186820 11.521177 4.799503 28 C 5.503860 5.081558 6.536378 12.835306 5.652966 29 C 6.196286 5.542027 7.211426 13.926234 6.328023 30 C 5.934077 5.447015 6.692510 13.798063 6.230427 31 C 4.923373 4.889169 5.367316 12.578121 5.451632 32 H 2.100731 2.150797 6.350327 9.650707 1.081825 33 H 3.232730 2.148603 6.165636 12.289112 3.146427 34 H 3.241765 5.025677 1.920199 8.168921 4.381445 35 H 5.086012 6.137248 3.322345 10.949206 6.145972 36 H 6.887742 8.923042 3.350449 7.716743 8.187704 37 H 6.896440 9.106691 4.073176 5.635866 8.097446 38 H 8.087386 10.319526 5.836199 3.491699 9.123127 39 H 6.634165 8.687631 4.891995 3.494971 7.491852 40 H 5.129429 7.219134 2.524414 5.648662 6.219036 41 H 4.202763 4.560319 4.929565 10.713065 4.599595 42 H 7.145106 6.270103 8.284602 14.927882 7.155442 43 H 6.730304 6.118327 7.453594 14.711016 6.999426 44 H 3.259957 3.959145 4.090253 10.984745 4.117629 45 H 2.517238 4.185974 2.765753 9.229156 3.746817 46 H 5.642993 6.971457 2.991168 9.638853 6.673584 47 H 6.639225 7.929341 3.469870 10.543102 7.748053 48 H 6.090168 6.953730 4.180068 11.327860 6.995307 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544808 1.566264 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452021 2.969479 2.522979 1.504238 2.481340 17 C 7.212301 4.789178 4.818855 3.915599 4.673365 18 C 6.673987 4.387661 4.272269 3.671221 4.347377 19 C 10.380665 8.974909 8.933170 8.921607 9.263509 20 C 7.389533 5.369216 5.285665 4.934193 5.478722 21 C 8.377026 6.411810 6.530858 6.146936 6.769661 22 C 9.257465 7.492603 7.598028 7.345311 7.885366 23 C 9.261830 7.685208 7.633264 7.544546 7.934286 24 C 8.377645 6.841179 6.601980 6.599744 6.872344 25 C 7.400299 5.642031 5.346238 5.237602 5.562106 26 C 3.316566 2.517995 1.524987 2.537874 2.998597 27 C 3.738418 3.586334 2.534190 3.623006 3.665294 28 C 4.405986 4.728157 3.809514 4.770665 4.657436 29 C 4.714835 5.088306 4.354032 5.125969 5.096028 30 C 4.381429 4.399276 3.851600 4.424443 4.636971 31 C 3.686116 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221131 6.633467 7.639459 33 H 1.081077 2.860789 3.591894 4.875290 5.920100 34 H 4.387217 2.659588 1.923777 2.478441 3.075062 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130611 5.747287 5.878155 4.951790 5.672476 37 H 8.617656 6.563641 6.822145 6.313200 7.047745 38 H 10.093546 8.353481 8.559679 8.276407 8.864255 39 H 8.628713 7.298838 6.943604 7.075685 7.214153 40 H 6.852849 5.155159 4.629954 4.613453 4.790128 41 H 4.023683 3.825698 2.725092 3.862946 3.818331 42 H 5.547755 6.136478 5.437900 6.176760 6.059786 43 H 5.028747 5.080240 4.700942 5.099462 5.349542 44 H 2.723951 1.091256 2.189299 2.815842 4.227071 45 H 3.301492 1.091359 2.177626 2.730557 4.176699 46 H 6.078973 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712088 3.515158 2.172001 1.093063 48 H 5.880956 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402392 26 C 3.865349 6.248256 5.758514 10.297920 6.766873 27 C 4.873190 7.238630 6.555016 10.530689 7.372203 28 C 6.128029 8.531623 7.907974 11.865741 8.752137 29 C 6.579245 8.992233 8.555867 12.917004 9.551130 30 C 5.874657 8.222251 7.968543 12.737744 9.099773 31 C 4.533177 6.860408 6.616168 11.497050 7.771502 32 H 6.762816 7.931651 7.047674 8.894269 7.142142 33 H 5.733410 7.629105 7.224375 11.296866 8.087432 34 H 2.433855 4.184534 3.169447 7.105951 3.781330 35 H 2.119229 4.263438 4.332768 9.804146 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829289 2.742234 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883299 4.634008 2.675855 3.408422 40 H 3.782716 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275432 9.765561 6.905903 42 H 7.643512 10.058954 9.632283 13.934541 10.621398 43 H 6.520280 8.783562 8.671074 13.632545 9.877079 44 H 3.385062 5.144562 5.013274 9.890856 6.134812 45 H 2.553280 3.924037 3.538631 8.137563 4.486001 46 H 2.767200 4.798655 4.189569 8.574589 5.085532 47 H 2.690895 4.482734 4.394983 9.433010 5.580768 48 H 3.436289 5.707287 5.403939 10.242481 6.526967 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415262 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081596 9.037364 7.929046 6.717930 27 C 8.704108 9.612663 9.368726 8.147031 7.061731 28 C 10.087417 10.996182 10.727835 9.484159 8.423187 29 C 10.850225 11.858670 11.716591 10.527377 9.385021 30 C 10.333480 11.441869 11.462636 10.367941 9.136658 31 C 8.979487 10.111663 10.193817 9.151522 7.888637 32 H 7.913693 8.364046 8.099028 7.338924 6.830168 33 H 9.102862 10.067574 10.128249 9.226227 8.169221 34 H 5.111060 6.005538 5.852686 4.735878 3.543517 35 H 6.804321 8.074475 8.403945 7.546635 6.171404 36 H 2.932417 4.252807 5.275469 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255288 9.049226 8.674144 7.400723 6.416718 42 H 11.927475 12.924903 12.753911 11.544074 10.423586 43 H 11.064540 12.225132 12.328830 11.279854 10.015887 44 H 7.099232 8.258189 8.572076 7.795160 6.558519 45 H 5.426096 6.528206 6.829036 6.110390 4.919312 46 H 6.442518 7.429527 7.308324 6.150633 4.920389 47 H 6.778746 7.934583 8.089205 7.123577 5.811772 48 H 7.832747 8.935557 8.935728 7.822548 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641975 5.633958 6.461293 7.226146 7.233160 33 H 3.159574 3.675720 4.089445 4.089965 3.621212 34 H 3.196343 3.611276 4.996484 5.879399 5.636408 35 H 2.764714 4.042674 5.000779 5.057816 4.104748 36 H 7.302339 8.314802 9.602634 10.032605 9.217935 37 H 8.342167 9.147956 10.518372 11.167554 10.526372 38 H 10.059764 10.636393 12.022187 12.855323 12.392425 39 H 8.152430 8.185678 9.468509 10.604093 10.586486 40 H 5.899055 6.126396 7.465036 8.475727 8.319298 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990151 4.929828 4.987087 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654141 4.734223 5.439202 5.222372 47 H 4.008190 4.727357 5.639132 5.959724 5.405589 48 H 2.666692 3.192154 3.927899 4.235061 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490865 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012593 4.964659 0.000000 35 H 2.833295 7.123865 4.786844 3.481433 0.000000 36 H 7.858157 8.734121 8.552660 5.226868 5.206688 37 H 9.148964 8.367951 9.279011 5.639137 6.817555 38 H 11.046142 9.117392 10.907622 7.028880 8.943162 39 H 9.447348 7.395341 9.501489 5.023931 8.084842 40 H 7.130759 6.469671 7.582294 2.759479 5.630030 41 H 3.369485 5.291260 4.230533 3.170956 4.522798 42 H 3.390732 8.010139 4.857149 6.933383 6.064861 43 H 2.136296 8.022639 4.128648 6.557717 4.576863 44 H 2.807658 5.154800 2.684980 3.642346 2.563057 45 H 4.106987 4.595869 3.790689 2.555960 3.020455 46 H 4.248093 7.417256 6.255341 2.653775 3.062839 47 H 4.428315 8.595658 6.840214 3.884641 2.513980 48 H 3.064998 7.890095 5.743616 3.748582 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313152 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305412 0.000000 40 H 4.762701 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809928 10.094659 7.337701 5.436663 42 H 11.095402 12.250684 13.926887 11.579345 9.494014 43 H 9.730042 11.174296 13.144502 11.550572 9.240104 44 H 6.035821 7.110383 9.065760 8.310255 6.116021 45 H 4.829701 5.526704 7.346539 6.682456 4.607667 46 H 5.809681 6.878672 8.454958 6.376946 4.040900 47 H 5.372879 6.965434 8.864078 7.541833 5.154596 48 H 6.703389 8.112802 9.924997 8.087700 5.702587 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987244 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494983 6.393856 6.057146 4.767436 4.407279 47 H 4.896821 6.873351 5.984929 4.911370 4.822660 48 H 3.556677 5.131638 4.543201 4.416432 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722158 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495068209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000007 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2822 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 63. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1351 735. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000141 0.000000066 -0.000000059 2 9 0.000000190 0.000000722 0.000000364 3 9 0.000000105 0.000000789 0.000000192 4 8 -0.000000032 0.000000169 -0.000000008 5 7 0.000000271 -0.000000072 0.000000575 6 7 0.000000101 -0.000000186 0.000000345 7 7 0.000000476 -0.000000004 0.000000737 8 7 0.000000029 -0.000000271 -0.000000036 9 7 -0.000000337 -0.000001503 -0.000000665 10 6 0.000000310 -0.000000317 0.000000651 11 6 0.000000187 0.000000036 0.000000665 12 6 0.000000259 0.000000240 0.000000292 13 6 0.000000071 0.000000221 0.000000162 14 6 -0.000000017 0.000000371 -0.000000108 15 6 -0.000000128 0.000000536 -0.000000246 16 6 -0.000000172 0.000000065 -0.000000084 17 6 -0.000000025 -0.000000297 -0.000000323 18 6 -0.000000133 -0.000000218 -0.000000321 19 6 -0.000000549 -0.000001195 -0.000000818 20 6 -0.000000241 -0.000000527 -0.000000427 21 6 -0.000000217 -0.000000797 -0.000000464 22 6 -0.000000287 -0.000001027 -0.000000453 23 6 -0.000000255 -0.000001051 -0.000000527 24 6 -0.000000275 -0.000000826 -0.000000514 25 6 -0.000000354 -0.000000515 -0.000000443 26 6 0.000000147 0.000000479 0.000000246 27 6 0.000000117 0.000000517 0.000000134 28 6 0.000000118 0.000000825 0.000000139 29 6 0.000000219 0.000000940 0.000000412 30 6 0.000000255 0.000000928 0.000000415 31 6 0.000000168 0.000000745 0.000000247 32 1 0.000000324 -0.000000457 0.000000622 33 1 0.000000362 0.000000327 0.000000739 34 1 -0.000000004 -0.000000062 -0.000000162 35 1 0.000000054 0.000000454 0.000000081 36 1 -0.000000167 -0.000000316 -0.000000324 37 1 -0.000000174 -0.000000797 -0.000000322 38 1 -0.000000296 -0.000001190 -0.000000506 39 1 -0.000000343 -0.000000794 -0.000000612 40 1 -0.000000223 -0.000000387 -0.000000424 41 1 0.000000047 0.000000365 0.000000065 42 1 0.000000248 0.000001142 0.000000423 43 1 0.000000316 0.000001079 0.000000515 44 1 0.000000240 0.000000202 0.000000510 45 1 0.000000153 -0.000000054 0.000000262 46 1 -0.000000144 0.000000390 -0.000000352 47 1 -0.000000171 0.000000545 -0.000000380 48 1 -0.000000081 0.000000707 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001503 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000047 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -3.27D-11 DEPred=-7.19D-12 R= 4.56D+00 Trust test= 4.56D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-3.42420074D-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= 2.25815739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 -0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 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0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.226441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977461 6.695196 2 9 0 -2.003127 10.812775 2.790486 3 9 0 2.382337 9.359616 -0.049469 4 8 0 1.084525 8.430851 4.470816 5 7 0 1.112614 11.208231 5.094553 6 7 0 2.114125 10.936094 5.958482 7 7 0 2.699036 12.629217 4.575610 8 7 0 -0.487530 7.380557 6.491535 9 7 0 3.764028 4.202912 11.977355 10 6 0 3.038412 11.812925 5.606696 11 6 0 1.479357 12.215162 4.279704 12 6 0 -0.110888 10.438685 5.110349 13 6 0 -0.054233 9.196518 4.177880 14 6 0 -1.351269 8.341294 4.376552 15 6 0 -1.364433 7.115304 3.453920 16 6 0 -1.472846 7.893718 5.807505 17 6 0 -2.182969 7.278223 8.052155 18 6 0 -0.862870 7.032148 7.771469 19 6 0 2.980639 4.685586 11.266069 20 6 0 0.124824 6.437176 8.682565 21 6 0 -0.109515 6.367901 10.064135 22 6 0 0.820634 5.792460 10.914127 23 6 0 2.016766 5.277915 10.392551 24 6 0 2.266460 5.349263 9.015130 25 6 0 1.326684 5.924083 8.173674 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968385 28 6 0 1.294977 9.718862 0.653794 29 6 0 0.327567 10.500709 0.041347 30 6 0 -0.791196 10.863464 0.784799 31 6 0 -0.900686 10.436258 2.098350 32 1 0 3.989778 11.868468 6.118714 33 1 0 0.834739 12.611517 3.507631 34 1 0 0.911035 7.992839 5.326937 35 1 0 -2.211547 8.973727 4.140462 36 1 0 -2.733155 7.070297 8.958601 37 1 0 -1.019387 6.782807 10.485357 38 1 0 0.631890 5.746176 11.981246 39 1 0 3.191850 4.952017 8.611901 40 1 0 1.515547 5.972964 7.107178 41 1 0 1.958833 8.682242 2.414587 42 1 0 0.449153 10.815772 -0.988876 43 1 0 -1.580373 11.473016 0.358546 44 1 0 -0.939874 11.090004 4.828561 45 1 0 -0.258180 10.114521 6.141991 46 1 0 -0.481615 6.497545 3.633671 47 1 0 -2.257027 6.511270 3.636143 48 1 0 -1.367287 7.422576 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793736 0.000000 5 N 5.442848 3.895247 5.611643 2.846696 0.000000 6 N 5.923760 5.196457 6.217130 3.090222 1.350354 7 N 7.629523 5.347566 5.672913 4.499323 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702319 13.158464 9.022379 10.172387 10 C 7.206471 5.860755 6.200110 4.067717 2.082461 11 C 6.598677 4.038831 5.264148 3.809649 1.346250 12 C 4.088243 3.016997 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882003 1.403149 2.499763 14 C 2.848107 3.008112 5.879324 2.439262 3.847802 15 C 3.716195 3.810429 5.599014 2.960091 5.057618 16 C 1.738015 4.231371 7.163480 2.935200 4.263673 17 C 1.715054 6.341180 9.529456 4.983078 5.920578 18 C 2.543572 6.356376 8.781547 4.079587 5.339297 19 C 8.190032 11.585157 12.257485 7.987347 9.171806 20 C 3.983391 7.641376 9.480793 4.757583 6.050828 21 C 4.700281 8.732047 10.837190 6.080026 7.044086 22 C 6.074744 9.958450 11.634602 6.967568 7.955078 23 C 6.765589 10.226710 11.217384 6.773257 8.003432 24 C 6.297204 9.318021 9.912786 5.616399 7.143514 25 C 4.981808 7.997853 8.974262 4.478134 6.119562 26 C 5.266009 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033970 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927194 2.343956 3.609552 4.798193 4.724123 31 C 5.606863 1.355061 4.068234 3.686640 3.691416 32 H 7.989826 6.935885 6.850160 4.793044 3.124563 33 H 6.787558 3.435586 5.061905 4.297451 2.136527 34 H 4.110214 4.783091 5.739212 0.977188 3.230075 35 H 2.843674 2.290845 6.229623 3.356775 4.117444 36 H 2.449403 7.251533 10.609174 6.046983 6.844217 37 H 4.424573 8.741820 11.366364 6.581580 7.293186 38 H 6.771749 10.820527 12.683025 7.988674 8.802936 39 H 7.122530 9.758337 9.752004 5.804454 7.472294 40 H 4.925499 7.378256 7.964819 3.630068 5.623259 41 H 6.562142 4.514155 2.590321 2.248487 3.778748 42 H 8.874430 4.505248 2.596166 5.991643 6.132073 43 H 7.368070 2.555185 4.509546 5.767774 5.454544 44 H 4.155990 2.315407 6.150326 3.361141 2.073026 45 H 3.492624 3.842523 6.773211 2.725881 2.042647 46 H 4.210570 4.652652 5.473499 2.625125 5.183272 47 H 3.465306 4.391189 6.574231 3.943024 5.961786 48 H 4.611166 3.470750 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180673 11.265996 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951086 0.000000 11 C 2.203915 1.321597 5.668707 11.343267 2.086470 12 C 2.432576 3.602784 3.376637 10.052642 3.471741 13 C 3.301279 4.418382 2.972954 10.017336 4.295527 14 C 4.609170 5.901769 2.478350 10.053093 5.730164 15 C 5.742094 6.940693 3.172764 10.364945 6.788751 16 C 4.705870 6.430173 1.304637 8.894602 5.979294 17 C 6.019012 8.034518 2.306626 7.760896 7.335299 18 C 5.233567 7.363958 1.378587 6.863107 6.539272 19 C 8.245616 10.389554 6.487468 1.163013 9.101143 20 C 5.623007 7.863525 2.462835 5.393642 6.844606 21 C 6.532178 8.787261 3.732538 4.832382 7.708858 22 C 7.258685 9.510334 4.877772 3.510083 8.326666 23 C 7.189258 9.399145 5.090238 2.592327 8.164222 24 C 6.370164 8.537810 4.251958 3.511639 7.347943 25 C 5.536009 7.732286 2.870937 4.834363 6.648146 26 C 4.037248 4.386129 4.430074 11.353614 4.670797 27 C 4.414880 4.498181 5.186818 11.521171 4.799496 28 C 5.503851 5.081553 6.536377 12.835300 5.652955 29 C 6.196277 5.542017 7.211426 13.926227 6.328010 30 C 5.934068 5.447004 6.692510 13.798055 6.230415 31 C 4.923367 4.889160 5.367316 12.578112 5.451624 32 H 2.100731 2.150797 6.350324 9.650667 1.081825 33 H 3.232730 2.148604 6.165632 12.289084 3.146427 34 H 3.241763 5.025678 1.920199 8.168915 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887759 8.923055 3.350449 7.716745 8.187721 37 H 6.896469 9.106717 4.073179 5.635865 8.097478 38 H 8.087395 10.319535 5.836200 3.491699 9.123140 39 H 6.634102 8.687573 4.891993 3.494971 7.491786 40 H 5.129372 7.219085 2.524412 5.648661 6.218980 41 H 4.202757 4.560322 4.929562 10.713060 4.599590 42 H 7.145096 6.270092 8.284602 14.927875 7.155428 43 H 6.730296 6.118314 7.453595 14.711008 6.999414 44 H 3.259957 3.959145 4.090243 10.984716 4.117629 45 H 2.517238 4.185974 2.765743 9.229125 3.746817 46 H 5.642990 6.971456 2.991177 9.638874 6.673581 47 H 6.639224 7.929340 3.469877 10.543123 7.748051 48 H 6.090165 6.953727 4.180074 11.327876 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522980 1.504239 2.481340 17 C 7.212308 4.789182 4.818857 3.915598 4.673363 18 C 6.673986 4.387657 4.272268 3.671221 4.347381 19 C 10.380639 8.974886 8.933161 8.921608 9.263523 20 C 7.389524 5.369205 5.285661 4.934194 5.478730 21 C 8.377029 6.411808 6.530860 6.146937 6.769666 22 C 9.257461 7.492595 7.598027 7.345312 7.885374 23 C 9.261808 7.685188 7.633257 7.544547 7.934299 24 C 8.377611 6.841149 6.601967 6.599744 6.872361 25 C 7.400269 5.642004 5.346225 5.237602 5.562122 26 C 3.316565 2.517995 1.524988 2.537874 2.998597 27 C 3.738422 3.586335 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125970 5.096027 30 C 4.381422 4.399277 3.851600 4.424445 4.636972 31 C 3.686110 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639455 33 H 1.081077 2.860789 3.591897 4.875291 5.920102 34 H 4.387220 2.659586 1.923777 2.478442 3.075064 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130619 5.747292 5.878157 4.951790 5.672473 37 H 8.617675 6.563652 6.822153 6.313202 7.047746 38 H 10.093549 8.353478 8.559681 8.276409 8.864261 39 H 8.628664 7.298800 6.943586 7.075685 7.214174 40 H 6.852806 5.155122 4.629935 4.613453 4.790149 41 H 4.023690 3.825699 2.725091 3.862943 3.818325 42 H 5.547751 6.136480 5.437900 6.176761 6.059785 43 H 5.028738 5.080241 4.700943 5.099465 5.349544 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176700 46 H 6.078973 4.224997 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979374 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297913 6.766870 27 C 4.873189 7.238629 6.555015 10.530684 7.372201 28 C 6.128029 8.531622 7.907973 11.865736 8.752136 29 C 6.579246 8.992234 8.555867 12.916998 9.551129 30 C 5.874659 8.222254 7.968544 12.737737 9.099771 31 C 4.533179 6.860411 6.616168 11.497043 7.771500 32 H 6.762821 7.931667 7.047679 8.894235 7.142137 33 H 5.733411 7.629108 7.224372 11.296842 8.087423 34 H 2.433857 4.184538 3.169449 7.105946 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867090 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034316 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275429 9.765556 6.905900 42 H 7.643512 10.058955 9.632283 13.934536 10.621396 43 H 6.520283 8.783566 8.671075 13.632538 9.877078 44 H 3.385061 5.144562 5.013266 9.890829 6.134797 45 H 2.553284 3.924045 3.538626 8.137534 4.485986 46 H 2.767200 4.798653 4.189575 8.574608 5.085543 47 H 2.690895 4.482730 4.394987 9.433029 5.580778 48 H 3.436289 5.707284 5.403942 10.242495 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081596 9.037359 7.929036 6.717920 27 C 8.704111 9.612664 9.368722 8.147021 7.061722 28 C 10.087420 10.996184 10.727831 9.484150 8.423178 29 C 10.850227 11.858671 11.716586 10.527369 9.385014 30 C 10.333483 11.441869 11.462631 10.367932 9.136650 31 C 8.979489 10.111663 10.193811 9.151512 7.888628 32 H 7.913708 8.364050 8.099002 7.338875 6.830127 33 H 9.102863 10.067568 10.128229 9.226197 8.169195 34 H 5.111066 6.005542 5.852683 4.735867 3.543505 35 H 6.804320 8.074473 8.403943 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255291 9.049228 8.674140 7.400713 6.416708 42 H 11.927478 12.924904 12.753907 11.544066 10.423579 43 H 11.064542 12.225131 12.328825 11.279846 10.015880 44 H 7.099225 8.258176 8.572052 7.795130 6.558491 45 H 5.426092 6.528195 6.829011 6.110353 4.919278 46 H 6.442526 7.429538 7.308342 6.150656 4.920409 47 H 6.778750 7.934591 8.089222 7.123601 5.811795 48 H 7.832752 8.935565 8.935741 7.822565 6.540415 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633947 6.461278 7.226130 7.233146 33 H 3.159579 3.675733 4.089457 4.089971 3.621211 34 H 3.196342 3.611274 4.996481 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057818 4.104751 36 H 7.302340 8.314801 9.602633 10.032606 9.217937 37 H 8.342174 9.147964 10.518380 11.167561 10.526379 38 H 10.059767 10.636397 12.022191 12.855326 12.392427 39 H 8.152415 8.185663 9.468495 10.604080 10.586472 40 H 5.899039 6.126380 7.465023 8.475715 8.319287 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990157 4.929835 4.987093 4.052831 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324067 3.654135 4.734219 5.439199 5.222371 47 H 4.008190 4.727354 5.639130 5.959724 5.405591 48 H 2.666691 3.192151 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012590 4.964663 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858160 8.734141 8.552664 5.226872 5.206687 37 H 9.148971 8.367989 9.279024 5.639149 6.817555 38 H 11.046144 9.117409 10.907622 7.028887 8.943160 39 H 9.447333 7.395266 9.501447 5.023914 8.084839 40 H 7.130746 6.469609 7.582257 2.759455 5.630028 41 H 3.369485 5.291251 4.230548 3.170953 4.522796 42 H 3.390732 8.010121 4.857154 6.933381 6.064863 43 H 2.136296 8.022624 4.128642 6.557717 4.576867 44 H 2.807663 5.154801 2.684978 3.642344 2.563057 45 H 4.106989 4.595870 3.790688 2.555956 3.020459 46 H 4.248093 7.417251 6.255344 2.653777 3.062839 47 H 4.428318 8.595656 6.840215 3.884643 2.513981 48 H 3.064999 7.890089 5.743618 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313143 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305411 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809936 10.094664 7.337685 5.436645 42 H 11.095403 12.250691 13.926890 11.579332 9.494002 43 H 9.730045 11.174303 13.144503 11.550559 9.240094 44 H 6.035821 7.110387 9.065751 8.310216 6.115986 45 H 4.829709 5.526715 7.346534 6.682411 4.607623 46 H 5.809678 6.878675 8.454967 6.376973 4.040928 47 H 5.372874 6.965430 8.864083 7.541864 5.154627 48 H 6.703386 8.112803 9.925003 8.087721 5.702606 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987251 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494975 6.393853 6.057147 4.767436 4.407279 47 H 4.896815 6.873350 5.984933 4.911370 4.822663 48 H 3.556672 5.131637 4.543203 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499786925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000007 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1331 708. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 0.000000083 -0.000000177 2 9 0.000000247 0.000000649 0.000000423 3 9 0.000000116 0.000000814 0.000000141 4 8 0.000000032 0.000000049 -0.000000016 5 7 0.000000243 0.000000056 0.000000417 6 7 0.000000292 -0.000000292 0.000000504 7 7 0.000000292 -0.000000075 0.000000749 8 7 -0.000000244 0.000000040 -0.000000357 9 7 -0.000000490 -0.000001453 -0.000000796 10 6 0.000000268 -0.000000244 0.000000587 11 6 0.000000447 0.000000150 0.000000675 12 6 0.000000106 -0.000000016 0.000000391 13 6 0.000000065 0.000000307 0.000000082 14 6 0.000000001 0.000000319 0.000000002 15 6 -0.000000093 0.000000481 -0.000000280 16 6 0.000000072 0.000000122 -0.000000157 17 6 -0.000000222 -0.000000184 -0.000000151 18 6 -0.000000169 -0.000000381 -0.000000266 19 6 -0.000000402 -0.000001234 -0.000000681 20 6 -0.000000177 -0.000000586 -0.000000316 21 6 -0.000000219 -0.000000775 -0.000000294 22 6 -0.000000169 -0.000001055 -0.000000545 23 6 -0.000000335 -0.000001042 -0.000000559 24 6 -0.000000348 -0.000000800 -0.000000466 25 6 -0.000000128 -0.000000640 -0.000000460 26 6 0.000000084 0.000000541 0.000000164 27 6 0.000000082 0.000000573 0.000000144 28 6 0.000000163 0.000000724 0.000000286 29 6 0.000000205 0.000000993 0.000000306 30 6 0.000000237 0.000000936 0.000000399 31 6 0.000000220 0.000000680 0.000000397 32 1 0.000000268 -0.000000424 0.000000624 33 1 0.000000392 0.000000287 0.000000720 34 1 -0.000000090 0.000000006 -0.000000021 35 1 0.000000040 0.000000472 0.000000043 36 1 -0.000000142 -0.000000385 -0.000000242 37 1 -0.000000212 -0.000000751 -0.000000319 38 1 -0.000000298 -0.000001183 -0.000000503 39 1 -0.000000361 -0.000000827 -0.000000625 40 1 -0.000000257 -0.000000408 -0.000000472 41 1 0.000000027 0.000000430 0.000000018 42 1 0.000000251 0.000001138 0.000000400 43 1 0.000000283 0.000001080 0.000000513 44 1 0.000000223 0.000000249 0.000000385 45 1 0.000000118 -0.000000085 0.000000292 46 1 -0.000000188 0.000000407 -0.000000381 47 1 -0.000000163 0.000000567 -0.000000374 48 1 -0.000000071 0.000000687 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001453 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000045 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 6.18D-11 DEPred=-7.23D-12 R=-8.56D+00 Trust test=-8.56D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.25634140D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.026641D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964712 7.977479 6.695203 2 9 0 -2.003133 10.812760 2.790477 3 9 0 2.382346 9.359623 -0.049466 4 8 0 1.084529 8.430862 4.470822 5 7 0 1.112605 11.208243 5.094551 6 7 0 2.114109 10.936116 5.958491 7 7 0 2.699026 12.629232 4.575612 8 7 0 -0.487526 7.380560 6.491537 9 7 0 3.764017 4.202873 11.977345 10 6 0 3.038396 11.812948 5.606708 11 6 0 1.479351 12.215169 4.279698 12 6 0 -0.110895 10.438693 5.110343 13 6 0 -0.054231 9.196522 4.177880 14 6 0 -1.351264 8.341294 4.376553 15 6 0 -1.364421 7.115299 3.453926 16 6 0 -1.472841 7.893723 5.807508 17 6 0 -2.182962 7.278241 8.052163 18 6 0 -0.862865 7.032156 7.771473 19 6 0 2.980632 4.685556 11.266061 20 6 0 0.124828 6.437176 8.682567 21 6 0 -0.109501 6.367918 10.064139 22 6 0 0.820644 5.792468 10.914128 23 6 0 2.016762 5.277896 10.392546 24 6 0 2.266446 5.349227 9.015122 25 6 0 1.326674 5.924057 8.173669 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183175 9.291834 1.968387 28 6 0 1.294982 9.718863 0.653795 29 6 0 0.327567 10.500701 0.041342 30 6 0 -0.791199 10.863450 0.784791 31 6 0 -0.900689 10.436249 2.098344 32 1 0 3.989757 11.868499 6.118734 33 1 0 0.834739 12.611516 3.507616 34 1 0 0.911039 7.992851 5.326943 35 1 0 -2.211544 8.973721 4.140459 36 1 0 -2.733145 7.070318 8.958611 37 1 0 -1.019362 6.782846 10.485364 38 1 0 0.631909 5.746197 11.981250 39 1 0 3.191825 4.951960 8.611890 40 1 0 1.515528 5.972925 7.107171 41 1 0 1.958843 8.682255 2.414592 42 1 0 0.449152 10.815761 -0.988881 43 1 0 -1.580381 11.472996 0.358536 44 1 0 -0.939881 11.090008 4.828546 45 1 0 -0.258193 10.114533 6.141986 46 1 0 -0.481601 6.497544 3.633682 47 1 0 -2.257013 6.511263 3.636150 48 1 0 -1.367273 7.422567 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920400 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642174 4.246252 4.793738 0.000000 5 N 5.442834 3.895252 5.611644 2.846695 0.000000 6 N 5.923741 5.196461 6.217140 3.090225 1.350354 7 N 7.629508 5.347576 5.672916 4.499321 2.192085 8 N 2.556217 5.270191 7.411989 2.767270 4.377573 9 N 9.350106 12.702329 13.158467 9.022385 10.172415 10 C 7.206452 5.860763 6.200121 4.067719 2.082461 11 C 6.598665 4.038840 5.264143 3.809645 1.346250 12 C 4.088231 3.016996 5.831318 2.422687 1.445479 13 C 4.036568 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008108 5.879326 2.439262 3.847801 15 C 3.716202 3.810425 5.599018 2.960091 5.057618 16 C 1.738016 4.231366 7.163482 2.935198 4.263669 17 C 1.715054 6.341175 9.529458 4.983075 5.920569 18 C 2.543572 6.356375 8.781548 4.079586 5.339297 19 C 8.190032 11.585166 12.257488 7.987352 9.171832 20 C 3.983391 7.641379 9.480795 4.757583 6.050837 21 C 4.700282 8.732045 10.837186 6.080020 7.044082 22 C 6.074745 9.958451 11.634599 6.967564 7.955082 23 C 6.765588 10.226716 11.217387 6.773261 8.003453 24 C 6.297202 9.318031 9.912793 5.616410 7.143549 25 C 4.981807 7.997861 8.974269 4.478145 6.119593 26 C 5.266005 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033973 4.687412 29 C 7.840893 3.617635 2.352110 4.947476 5.162540 30 C 6.927189 2.343956 3.609552 4.798194 4.724128 31 C 5.606857 1.355062 4.068234 3.686641 3.691420 32 H 7.989806 6.935892 6.850177 4.793048 3.124562 33 H 6.787550 3.435596 5.061889 4.297444 2.136527 34 H 4.110209 4.783089 5.739215 0.977188 3.230074 35 H 2.843673 2.290840 6.229624 3.356775 4.117444 36 H 2.449404 7.251528 10.609176 6.046980 6.844207 37 H 4.424575 8.741813 11.366356 6.581568 7.293167 38 H 6.771750 10.820527 12.683020 7.988668 8.802933 39 H 7.122528 9.758351 9.752017 5.804472 7.472343 40 H 4.925496 7.378267 7.964832 3.630090 5.623304 41 H 6.562144 4.514155 2.590321 2.248490 3.778746 42 H 8.874427 4.505248 2.596165 5.991645 6.132077 43 H 7.368063 2.555185 4.509546 5.767775 5.454550 44 H 4.155982 2.315404 6.150319 3.361140 2.073026 45 H 3.492606 3.842518 6.773212 2.725883 2.042647 46 H 4.210577 4.652649 5.473506 2.625126 5.183273 47 H 3.465318 4.391184 6.574236 3.943025 5.961785 48 H 4.611173 3.470747 4.882393 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432219 0.000000 9 N 9.180705 11.266027 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951120 0.000000 11 C 2.203915 1.321597 5.668711 11.343295 2.086470 12 C 2.432577 3.602784 3.376644 10.052667 3.471741 13 C 3.301282 4.418383 2.972957 10.017345 4.295530 14 C 4.609170 5.901770 2.478349 10.053092 5.730164 15 C 5.742096 6.940694 3.172758 10.364930 6.788753 16 C 4.705864 6.430169 1.304637 8.894601 5.979289 17 C 6.018997 8.034508 2.306626 7.760895 7.335284 18 C 5.233563 7.363956 1.378587 6.863107 6.539268 19 C 8.245645 10.389581 6.487468 1.163013 9.101172 20 C 5.623014 7.863531 2.462835 5.393642 6.844612 21 C 6.532168 8.787252 3.732537 4.832382 7.708846 22 C 7.258685 9.510334 4.877771 3.510083 8.326663 23 C 7.189281 9.399167 5.090238 2.592327 8.164244 24 C 6.370206 8.537848 4.251959 3.511639 7.347986 25 C 5.536046 7.732318 2.870939 4.834363 6.648182 26 C 4.037255 4.386134 4.430075 11.353622 4.670804 27 C 4.414888 4.498183 5.186820 11.521176 4.799504 28 C 5.503860 5.081558 6.536378 12.835305 5.652966 29 C 6.196287 5.542027 7.211426 13.926233 6.328023 30 C 5.934077 5.447016 6.692510 13.798063 6.230427 31 C 4.923374 4.889169 5.367316 12.578120 5.451633 32 H 2.100731 2.150797 6.350326 9.650704 1.081825 33 H 3.232730 2.148603 6.165636 12.289111 3.146427 34 H 3.241765 5.025676 1.920198 8.168920 4.381445 35 H 5.086012 6.137248 3.322345 10.949206 6.145972 36 H 6.887742 8.923042 3.350449 7.716743 8.187703 37 H 6.896439 9.106690 4.073176 5.635865 8.097445 38 H 8.087385 10.319525 5.836199 3.491699 9.123126 39 H 6.634163 8.687629 4.891995 3.494971 7.491850 40 H 5.129428 7.219133 2.524414 5.648661 6.219035 41 H 4.202763 4.560319 4.929565 10.713065 4.599595 42 H 7.145107 6.270103 8.284602 14.927881 7.155442 43 H 6.730305 6.118328 7.453594 14.711016 6.999427 44 H 3.259956 3.959145 4.090253 10.984744 4.117629 45 H 2.517238 4.185974 2.765753 9.229155 3.746816 46 H 5.642993 6.971457 2.991169 9.638853 6.673584 47 H 6.639224 7.929341 3.469870 10.543102 7.748052 48 H 6.090168 6.953730 4.180068 11.327860 6.995307 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544808 1.566264 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452021 2.969479 2.522979 1.504239 2.481340 17 C 7.212301 4.789178 4.818855 3.915599 4.673365 18 C 6.673987 4.387661 4.272269 3.671221 4.347377 19 C 10.380664 8.974909 8.933170 8.921607 9.263509 20 C 7.389532 5.369216 5.285665 4.934193 5.478722 21 C 8.377025 6.411810 6.530858 6.146936 6.769662 22 C 9.257464 7.492603 7.598028 7.345311 7.885367 23 C 9.261829 7.685208 7.633264 7.544546 7.934286 24 C 8.377644 6.841178 6.601980 6.599744 6.872344 25 C 7.400298 5.642031 5.346238 5.237602 5.562106 26 C 3.316566 2.517995 1.524987 2.537874 2.998597 27 C 3.738418 3.586334 2.534190 3.623006 3.665294 28 C 4.405986 4.728157 3.809514 4.770665 4.657436 29 C 4.714835 5.088306 4.354032 5.125969 5.096028 30 C 4.381429 4.399276 3.851600 4.424443 4.636971 31 C 3.686116 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221131 6.633467 7.639459 33 H 1.081077 2.860789 3.591894 4.875290 5.920100 34 H 4.387217 2.659588 1.923777 2.478441 3.075062 35 H 4.914172 2.738530 2.169111 1.093521 2.154688 36 H 8.130611 5.747287 5.878155 4.951790 5.672476 37 H 8.617656 6.563641 6.822145 6.313200 7.047745 38 H 10.093545 8.353481 8.559679 8.276407 8.864255 39 H 8.628711 7.298838 6.943604 7.075685 7.214153 40 H 6.852848 5.155159 4.629954 4.613453 4.790128 41 H 4.023682 3.825698 2.725092 3.862946 3.818331 42 H 5.547755 6.136478 5.437900 6.176760 6.059786 43 H 5.028747 5.080240 4.700942 5.099462 5.349542 44 H 2.723951 1.091256 2.189299 2.815842 4.227071 45 H 3.301492 1.091359 2.177626 2.730556 4.176699 46 H 6.078972 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712088 3.515158 2.172001 1.093063 48 H 5.880956 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230630 0.000000 21 C 4.722889 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944250 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402392 26 C 3.865349 6.248256 5.758514 10.297919 6.766873 27 C 4.873190 7.238630 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579245 8.992233 8.555867 12.917003 9.551130 30 C 5.874657 8.222252 7.968543 12.737743 9.099773 31 C 4.533177 6.860408 6.616168 11.497050 7.771502 32 H 6.762815 7.931650 7.047673 8.894267 7.142141 33 H 5.733410 7.629105 7.224375 11.296865 8.087432 34 H 2.433855 4.184534 3.169447 7.105951 3.781330 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607470 2.940252 37 H 4.829289 2.742234 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883299 4.634008 2.675855 3.408422 40 H 3.782716 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275431 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934540 10.621398 43 H 6.520280 8.783563 8.671074 13.632545 9.877080 44 H 3.385063 5.144563 5.013274 9.890856 6.134812 45 H 2.553280 3.924037 3.538631 8.137562 4.486001 46 H 2.767200 4.798655 4.189569 8.574589 5.085532 47 H 2.690895 4.482734 4.394983 9.433010 5.580768 48 H 3.436289 5.707287 5.403939 10.242481 6.526968 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415262 2.789892 2.411879 1.386234 0.000000 26 C 8.039557 9.081596 9.037364 7.929046 6.717930 27 C 8.704108 9.612662 9.368726 8.147031 7.061731 28 C 10.087417 10.996182 10.727834 9.484159 8.423186 29 C 10.850225 11.858670 11.716590 10.527377 9.385021 30 C 10.333481 11.441869 11.462636 10.367941 9.136658 31 C 8.979487 10.111663 10.193817 9.151522 7.888637 32 H 7.913692 8.364044 8.099026 7.338922 6.830166 33 H 9.102862 10.067573 10.128248 9.226226 8.169220 34 H 5.111060 6.005538 5.852686 4.735878 3.543517 35 H 6.804321 8.074474 8.403945 7.546635 6.171404 36 H 2.932417 4.252807 5.275468 5.287841 4.290941 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255288 9.049225 8.674143 7.400723 6.416718 42 H 11.927475 12.924903 12.753911 11.544074 10.423586 43 H 11.064540 12.225132 12.328830 11.279854 10.015887 44 H 7.099232 8.258189 8.572075 7.795160 6.558519 45 H 5.426096 6.528206 6.829036 6.110389 4.919312 46 H 6.442518 7.429527 7.308324 6.150634 4.920389 47 H 6.778746 7.934583 8.089205 7.123577 5.811772 48 H 7.832747 8.935557 8.935728 7.822549 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641975 5.633958 6.461293 7.226147 7.233161 33 H 3.159574 3.675720 4.089445 4.089965 3.621213 34 H 3.196343 3.611276 4.996484 5.879399 5.636408 35 H 2.764714 4.042674 5.000779 5.057817 4.104749 36 H 7.302339 8.314801 9.602633 10.032605 9.217935 37 H 8.342167 9.147956 10.518372 11.167554 10.526372 38 H 10.059764 10.636393 12.022187 12.855322 12.392425 39 H 8.152430 8.185677 9.468509 10.604093 10.586486 40 H 5.899055 6.126396 7.465036 8.475727 8.319298 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740681 3.990151 4.929828 4.987086 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654140 4.734223 5.439202 5.222372 47 H 4.008190 4.727357 5.639132 5.959724 5.405589 48 H 2.666692 3.192155 3.927899 4.235061 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490865 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012593 4.964658 0.000000 35 H 2.833295 7.123865 4.786844 3.481433 0.000000 36 H 7.858158 8.734120 8.552661 5.226868 5.206688 37 H 9.148964 8.367951 9.279011 5.639137 6.817555 38 H 11.046142 9.117390 10.907621 7.028880 8.943162 39 H 9.447347 7.395339 9.501487 5.023931 8.084842 40 H 7.130758 6.469669 7.582293 2.759479 5.630030 41 H 3.369485 5.291260 4.230532 3.170956 4.522798 42 H 3.390732 8.010140 4.857149 6.933383 6.064862 43 H 2.136295 8.022639 4.128648 6.557717 4.576864 44 H 2.807658 5.154800 2.684980 3.642346 2.563057 45 H 4.106987 4.595869 3.790689 2.555960 3.020454 46 H 4.248093 7.417256 6.255341 2.653775 3.062839 47 H 4.428315 8.595658 6.840214 3.884641 2.513980 48 H 3.064998 7.890095 5.743616 3.748582 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313152 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809928 10.094658 7.337700 5.436663 42 H 11.095402 12.250684 13.926887 11.579345 9.494013 43 H 9.730042 11.174297 13.144502 11.550572 9.240104 44 H 6.035821 7.110384 9.065760 8.310254 6.116021 45 H 4.829701 5.526704 7.346540 6.682456 4.607666 46 H 5.809681 6.878672 8.454958 6.376946 4.040901 47 H 5.372879 6.965434 8.864078 7.541833 5.154596 48 H 6.703389 8.112802 9.924997 8.087701 5.702587 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987244 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494983 6.393855 6.057146 4.767436 4.407279 47 H 4.896821 6.873351 5.984929 4.911370 4.822660 48 H 3.556677 5.131638 4.543201 4.416431 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722158 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495407560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000007 0.000008 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3135 1505. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000120 0.000000064 -0.000000064 2 9 0.000000200 0.000000717 0.000000361 3 9 0.000000111 0.000000788 0.000000185 4 8 -0.000000034 0.000000171 -0.000000008 5 7 0.000000248 -0.000000064 0.000000558 6 7 0.000000129 -0.000000200 0.000000377 7 7 0.000000451 -0.000000024 0.000000745 8 7 0.000000017 -0.000000259 -0.000000066 9 7 -0.000000353 -0.000001495 -0.000000679 10 6 0.000000313 -0.000000298 0.000000632 11 6 0.000000221 0.000000064 0.000000657 12 6 0.000000241 0.000000220 0.000000287 13 6 0.000000075 0.000000220 0.000000150 14 6 -0.000000016 0.000000366 -0.000000095 15 6 -0.000000129 0.000000536 -0.000000247 16 6 -0.000000181 0.000000077 -0.000000095 17 6 -0.000000043 -0.000000291 -0.000000326 18 6 -0.000000129 -0.000000227 -0.000000290 19 6 -0.000000452 -0.000001252 -0.000000731 20 6 -0.000000242 -0.000000526 -0.000000433 21 6 -0.000000232 -0.000000790 -0.000000454 22 6 -0.000000349 -0.000000997 -0.000000439 23 6 -0.000000266 -0.000001047 -0.000000530 24 6 -0.000000276 -0.000000814 -0.000000591 25 6 -0.000000347 -0.000000517 -0.000000461 26 6 0.000000156 0.000000482 0.000000231 27 6 0.000000105 0.000000522 0.000000142 28 6 0.000000119 0.000000817 0.000000158 29 6 0.000000226 0.000000942 0.000000396 30 6 0.000000245 0.000000933 0.000000420 31 6 0.000000166 0.000000739 0.000000270 32 1 0.000000317 -0.000000459 0.000000619 33 1 0.000000366 0.000000320 0.000000746 34 1 -0.000000004 -0.000000063 -0.000000155 35 1 0.000000057 0.000000453 0.000000081 36 1 -0.000000166 -0.000000319 -0.000000318 37 1 -0.000000173 -0.000000797 -0.000000324 38 1 -0.000000298 -0.000001190 -0.000000495 39 1 -0.000000332 -0.000000799 -0.000000616 40 1 -0.000000224 -0.000000387 -0.000000425 41 1 0.000000042 0.000000370 0.000000061 42 1 0.000000249 0.000001143 0.000000418 43 1 0.000000312 0.000001081 0.000000512 44 1 0.000000240 0.000000203 0.000000510 45 1 0.000000154 -0.000000052 0.000000268 46 1 -0.000000146 0.000000391 -0.000000353 47 1 -0.000000168 0.000000546 -0.000000381 48 1 -0.000000081 0.000000705 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000043 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -9.69D-11 DEPred=-7.03D-12 R= 1.38D+01 Trust test= 1.38D+01 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.01469967D-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= 2.25815739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 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-1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11130 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05315 -0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36131 0.00000 0.00000 0.00001 0.00001 2.36133 D64 -0.80829 0.00000 0.00000 0.00001 0.00001 -0.80828 D65 -1.77118 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34240 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D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.613474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977461 6.695196 2 9 0 -2.003127 10.812774 2.790486 3 9 0 2.382337 9.359616 -0.049469 4 8 0 1.084525 8.430851 4.470816 5 7 0 1.112614 11.208232 5.094553 6 7 0 2.114124 10.936095 5.958482 7 7 0 2.699036 12.629217 4.575610 8 7 0 -0.487530 7.380557 6.491535 9 7 0 3.764028 4.202911 11.977355 10 6 0 3.038412 11.812925 5.606696 11 6 0 1.479357 12.215162 4.279704 12 6 0 -0.110888 10.438685 5.110349 13 6 0 -0.054233 9.196518 4.177880 14 6 0 -1.351269 8.341294 4.376552 15 6 0 -1.364433 7.115303 3.453920 16 6 0 -1.472846 7.893718 5.807505 17 6 0 -2.182969 7.278224 8.052156 18 6 0 -0.862870 7.032148 7.771470 19 6 0 2.980639 4.685585 11.266069 20 6 0 0.124825 6.437176 8.682565 21 6 0 -0.109515 6.367901 10.064135 22 6 0 0.820634 5.792460 10.914127 23 6 0 2.016765 5.277915 10.392551 24 6 0 2.266459 5.349262 9.015130 25 6 0 1.326684 5.924082 8.173673 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968385 28 6 0 1.294978 9.718862 0.653794 29 6 0 0.327567 10.500709 0.041346 30 6 0 -0.791196 10.863463 0.784798 31 6 0 -0.900686 10.436258 2.098350 32 1 0 3.989777 11.868469 6.118715 33 1 0 0.834738 12.611517 3.507631 34 1 0 0.911036 7.992839 5.326937 35 1 0 -2.211547 8.973727 4.140462 36 1 0 -2.733155 7.070298 8.958602 37 1 0 -1.019386 6.782808 10.485357 38 1 0 0.631891 5.746177 11.981246 39 1 0 3.191849 4.952015 8.611901 40 1 0 1.515547 5.972963 7.107178 41 1 0 1.958833 8.682242 2.414587 42 1 0 0.449153 10.815772 -0.988876 43 1 0 -1.580374 11.473016 0.358546 44 1 0 -0.939874 11.090004 4.828560 45 1 0 -0.258180 10.114521 6.141991 46 1 0 -0.481614 6.497545 3.633671 47 1 0 -2.257027 6.511270 3.636143 48 1 0 -1.367286 7.422575 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793736 0.000000 5 N 5.442847 3.895247 5.611643 2.846696 0.000000 6 N 5.923759 5.196457 6.217130 3.090222 1.350354 7 N 7.629523 5.347566 5.672913 4.499323 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702319 13.158464 9.022379 10.172388 10 C 7.206470 5.860756 6.200110 4.067717 2.082461 11 C 6.598677 4.038831 5.264148 3.809649 1.346250 12 C 4.088242 3.016997 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882003 1.403149 2.499763 14 C 2.848107 3.008112 5.879324 2.439262 3.847802 15 C 3.716195 3.810428 5.599014 2.960091 5.057618 16 C 1.738015 4.231370 7.163480 2.935200 4.263673 17 C 1.715054 6.341180 9.529457 4.983077 5.920578 18 C 2.543572 6.356376 8.781547 4.079587 5.339297 19 C 8.190032 11.585157 12.257485 7.987347 9.171807 20 C 3.983391 7.641376 9.480793 4.757583 6.050829 21 C 4.700281 8.732047 10.837190 6.080025 7.044086 22 C 6.074744 9.958450 11.634602 6.967568 7.955079 23 C 6.765589 10.226710 11.217384 6.773258 8.003432 24 C 6.297204 9.318022 9.912786 5.616400 7.143515 25 C 4.981808 7.997853 8.974262 4.478134 6.119563 26 C 5.266009 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927194 2.343956 3.609552 4.798193 4.724123 31 C 5.606863 1.355061 4.068234 3.686640 3.691416 32 H 7.989825 6.935885 6.850160 4.793044 3.124563 33 H 6.787557 3.435586 5.061904 4.297451 2.136527 34 H 4.110213 4.783091 5.739212 0.977188 3.230075 35 H 2.843674 2.290845 6.229623 3.356775 4.117444 36 H 2.449403 7.251532 10.609174 6.046983 6.844217 37 H 4.424573 8.741820 11.366363 6.581579 7.293186 38 H 6.771749 10.820527 12.683025 7.988674 8.802936 39 H 7.122530 9.758337 9.752004 5.804455 7.472296 40 H 4.925499 7.378257 7.964819 3.630068 5.623260 41 H 6.562143 4.514155 2.590321 2.248487 3.778747 42 H 8.874430 4.505248 2.596166 5.991643 6.132073 43 H 7.368069 2.555185 4.509546 5.767774 5.454544 44 H 4.155990 2.315407 6.150325 3.361141 2.073026 45 H 3.492624 3.842523 6.773211 2.725881 2.042647 46 H 4.210571 4.652652 5.473499 2.625125 5.183272 47 H 3.465307 4.391189 6.574231 3.943024 5.961785 48 H 4.611166 3.470750 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180674 11.265997 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951087 0.000000 11 C 2.203915 1.321597 5.668707 11.343267 2.086470 12 C 2.432576 3.602784 3.376638 10.052643 3.471741 13 C 3.301279 4.418382 2.972954 10.017336 4.295527 14 C 4.609170 5.901769 2.478349 10.053093 5.730164 15 C 5.742094 6.940693 3.172763 10.364945 6.788751 16 C 4.705870 6.430173 1.304637 8.894602 5.979294 17 C 6.019012 8.034518 2.306626 7.760896 7.335299 18 C 5.233566 7.363958 1.378587 6.863107 6.539272 19 C 8.245617 10.389554 6.487468 1.163013 9.101144 20 C 5.623007 7.863525 2.462835 5.393642 6.844607 21 C 6.532178 8.787261 3.732538 4.832382 7.708858 22 C 7.258685 9.510334 4.877772 3.510083 8.326666 23 C 7.189259 9.399146 5.090238 2.592327 8.164222 24 C 6.370165 8.537811 4.251958 3.511639 7.347944 25 C 5.536010 7.732287 2.870937 4.834363 6.648147 26 C 4.037249 4.386129 4.430074 11.353615 4.670797 27 C 4.414880 4.498181 5.186818 11.521171 4.799496 28 C 5.503851 5.081553 6.536377 12.835300 5.652955 29 C 6.196277 5.542017 7.211426 13.926227 6.328010 30 C 5.934068 5.447004 6.692510 13.798055 6.230415 31 C 4.923367 4.889160 5.367316 12.578112 5.451624 32 H 2.100731 2.150797 6.350324 9.650668 1.081825 33 H 3.232730 2.148603 6.165632 12.289085 3.146427 34 H 3.241763 5.025678 1.920199 8.168915 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887758 8.923054 3.350449 7.716745 8.187720 37 H 6.896468 9.106716 4.073179 5.635865 8.097477 38 H 8.087395 10.319535 5.836200 3.491699 9.123139 39 H 6.634104 8.687574 4.891993 3.494971 7.491788 40 H 5.129374 7.219087 2.524412 5.648661 6.218981 41 H 4.202757 4.560322 4.929562 10.713060 4.599590 42 H 7.145096 6.270092 8.284602 14.927875 7.155428 43 H 6.730296 6.118314 7.453595 14.711008 6.999414 44 H 3.259957 3.959145 4.090244 10.984717 4.117629 45 H 2.517238 4.185974 2.765744 9.229125 3.746817 46 H 5.642990 6.971456 2.991176 9.638873 6.673581 47 H 6.639224 7.929340 3.469877 10.543122 7.748051 48 H 6.090165 6.953727 4.180073 11.327875 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212308 4.789182 4.818857 3.915598 4.673363 18 C 6.673986 4.387657 4.272268 3.671221 4.347380 19 C 10.380639 8.974887 8.933162 8.921607 9.263523 20 C 7.389524 5.369205 5.285661 4.934194 5.478730 21 C 8.377029 6.411808 6.530860 6.146937 6.769666 22 C 9.257461 7.492595 7.598028 7.345312 7.885374 23 C 9.261809 7.685188 7.633257 7.544547 7.934299 24 C 8.377612 6.841150 6.601967 6.599744 6.872360 25 C 7.400270 5.642004 5.346226 5.237602 5.562121 26 C 3.316565 2.517995 1.524988 2.537874 2.998597 27 C 3.738422 3.586335 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125970 5.096027 30 C 4.381422 4.399277 3.851600 4.424445 4.636972 31 C 3.686110 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639455 33 H 1.081077 2.860789 3.591897 4.875291 5.920102 34 H 4.387220 2.659586 1.923777 2.478442 3.075064 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130619 5.747292 5.878157 4.951790 5.672473 37 H 8.617675 6.563651 6.822153 6.313202 7.047746 38 H 10.093549 8.353478 8.559681 8.276409 8.864261 39 H 8.628665 7.298801 6.943586 7.075685 7.214173 40 H 6.852808 5.155123 4.629935 4.613453 4.790148 41 H 4.023690 3.825699 2.725091 3.862943 3.818325 42 H 5.547751 6.136479 5.437900 6.176761 6.059785 43 H 5.028738 5.080241 4.700943 5.099464 5.349544 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176700 46 H 6.078973 4.224997 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979374 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429314 2.801317 24 C 5.544864 4.944252 3.764505 2.453007 2.425027 25 C 4.161200 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297913 6.766871 27 C 4.873189 7.238629 6.555015 10.530684 7.372201 28 C 6.128029 8.531622 7.907973 11.865736 8.752136 29 C 6.579246 8.992234 8.555867 12.916998 9.551129 30 C 5.874659 8.222254 7.968544 12.737737 9.099771 31 C 4.533179 6.860410 6.616168 11.497043 7.771500 32 H 6.762821 7.931667 7.047679 8.894236 7.142137 33 H 5.733411 7.629108 7.224372 11.296842 8.087423 34 H 2.433857 4.184538 3.169449 7.105946 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742231 2.729808 4.583454 2.163039 38 H 6.867090 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408421 40 H 3.782716 4.034316 2.687010 4.593496 2.152080 41 H 4.889794 7.134983 6.275429 9.765556 6.905901 42 H 7.643512 10.058955 9.632283 13.934536 10.621397 43 H 6.520283 8.783566 8.671075 13.632538 9.877078 44 H 3.385061 5.144562 5.013266 9.890830 6.134797 45 H 2.553284 3.924044 3.538626 8.137534 4.485986 46 H 2.767200 4.798653 4.189574 8.574607 5.085543 47 H 2.690895 4.482730 4.394987 9.433029 5.580778 48 H 3.436289 5.707284 5.403942 10.242495 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081596 9.037359 7.929036 6.717921 27 C 8.704111 9.612664 9.368722 8.147022 7.061722 28 C 10.087420 10.996184 10.727831 9.484150 8.423179 29 C 10.850227 11.858671 11.716586 10.527369 9.385014 30 C 10.333482 11.441869 11.462631 10.367933 9.136650 31 C 8.979488 10.111663 10.193812 9.151513 7.888629 32 H 7.913708 8.364050 8.099003 7.338876 6.830129 33 H 9.102863 10.067568 10.128230 9.226198 8.169195 34 H 5.111066 6.005542 5.852683 4.735868 3.543505 35 H 6.804320 8.074473 8.403943 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255291 9.049228 8.674140 7.400713 6.416708 42 H 11.927478 12.924904 12.753907 11.544066 10.423579 43 H 11.064542 12.225131 12.328825 11.279846 10.015880 44 H 7.099225 8.258177 8.572053 7.795130 6.558492 45 H 5.426092 6.528195 6.829011 6.110354 4.919279 46 H 6.442526 7.429538 7.308342 6.150655 4.920409 47 H 6.778749 7.934591 8.089222 7.123601 5.811794 48 H 7.832752 8.935565 8.935741 7.822565 6.540415 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633947 6.461278 7.226130 7.233146 33 H 3.159579 3.675732 4.089457 4.089971 3.621211 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057818 4.104751 36 H 7.302340 8.314801 9.602633 10.032606 9.217937 37 H 8.342174 9.147964 10.518380 11.167561 10.526379 38 H 10.059767 10.636397 12.022191 12.855326 12.392427 39 H 8.152415 8.185663 9.468496 10.604080 10.586473 40 H 5.899040 6.126381 7.465023 8.475716 8.319287 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990156 4.929834 4.987093 4.052831 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324067 3.654135 4.734219 5.439200 5.222371 47 H 4.008190 4.727354 5.639130 5.959724 5.405591 48 H 2.666692 3.192151 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012591 4.964663 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858160 8.734141 8.552664 5.226872 5.206687 37 H 9.148971 8.367988 9.279024 5.639149 6.817555 38 H 11.046144 9.117408 10.907622 7.028887 8.943160 39 H 9.447334 7.395268 9.501448 5.023914 8.084839 40 H 7.130746 6.469611 7.582258 2.759455 5.630028 41 H 3.369485 5.291251 4.230548 3.170953 4.522796 42 H 3.390732 8.010121 4.857154 6.933382 6.064863 43 H 2.136296 8.022625 4.128642 6.557717 4.576867 44 H 2.807662 5.154801 2.684978 3.642345 2.563057 45 H 4.106989 4.595870 3.790688 2.555956 3.020459 46 H 4.248093 7.417251 6.255344 2.653777 3.062839 47 H 4.428318 8.595656 6.840215 3.884643 2.513981 48 H 3.064999 7.890089 5.743618 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313144 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301824 4.959450 4.305411 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809936 10.094664 7.337685 5.436645 42 H 11.095403 12.250691 13.926890 11.579333 9.494003 43 H 9.730045 11.174303 13.144503 11.550559 9.240094 44 H 6.035821 7.110387 9.065752 8.310217 6.115987 45 H 4.829709 5.526714 7.346534 6.682412 4.607624 46 H 5.809679 6.878675 8.454967 6.376972 4.040927 47 H 5.372874 6.965430 8.864083 7.541863 5.154626 48 H 6.703386 8.112803 9.925002 8.087720 5.702606 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494976 6.393853 6.057147 4.767436 4.407279 47 H 4.896815 6.873351 5.984933 4.911370 4.822663 48 H 3.556672 5.131637 4.543203 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499718614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000006 -0.000008 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2420 1729. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 0.000000082 -0.000000185 2 9 0.000000252 0.000000650 0.000000416 3 9 0.000000122 0.000000812 0.000000137 4 8 0.000000027 0.000000051 -0.000000015 5 7 0.000000221 0.000000062 0.000000400 6 7 0.000000304 -0.000000299 0.000000523 7 7 0.000000282 -0.000000089 0.000000755 8 7 -0.000000244 0.000000046 -0.000000369 9 7 -0.000000541 -0.000001421 -0.000000843 10 6 0.000000275 -0.000000229 0.000000574 11 6 0.000000463 0.000000163 0.000000674 12 6 0.000000095 -0.000000022 0.000000386 13 6 0.000000063 0.000000310 0.000000077 14 6 -0.000000005 0.000000320 0.000000019 15 6 -0.000000093 0.000000482 -0.000000278 16 6 0.000000055 0.000000120 -0.000000160 17 6 -0.000000219 -0.000000184 -0.000000156 18 6 -0.000000157 -0.000000394 -0.000000240 19 6 -0.000000131 -0.000001402 -0.000000435 20 6 -0.000000176 -0.000000585 -0.000000318 21 6 -0.000000230 -0.000000764 -0.000000347 22 6 -0.000000326 -0.000000984 -0.000000495 23 6 -0.000000436 -0.000000979 -0.000000650 24 6 -0.000000331 -0.000000783 -0.000000642 25 6 -0.000000180 -0.000000613 -0.000000462 26 6 0.000000093 0.000000540 0.000000158 27 6 0.000000068 0.000000576 0.000000155 28 6 0.000000164 0.000000722 0.000000292 29 6 0.000000206 0.000000994 0.000000300 30 6 0.000000229 0.000000939 0.000000405 31 6 0.000000224 0.000000674 0.000000410 32 1 0.000000268 -0.000000428 0.000000626 33 1 0.000000391 0.000000285 0.000000724 34 1 -0.000000084 0.000000007 -0.000000028 35 1 0.000000045 0.000000467 0.000000044 36 1 -0.000000144 -0.000000384 -0.000000240 37 1 -0.000000202 -0.000000759 -0.000000315 38 1 -0.000000282 -0.000001196 -0.000000467 39 1 -0.000000324 -0.000000845 -0.000000614 40 1 -0.000000250 -0.000000412 -0.000000462 41 1 0.000000029 0.000000428 0.000000017 42 1 0.000000251 0.000001139 0.000000397 43 1 0.000000284 0.000001081 0.000000510 44 1 0.000000230 0.000000248 0.000000392 45 1 0.000000121 -0.000000083 0.000000292 46 1 -0.000000190 0.000000407 -0.000000382 47 1 -0.000000162 0.000000566 -0.000000375 48 1 -0.000000072 0.000000686 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001421 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000045 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 3.18D-11 DEPred=-6.61D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.95982999D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 0.00000 -0.00000 -0.00000 -3.13438 D12 -3.11257 -0.00000 0.00000 -0.00000 -0.00000 -3.11257 D13 0.03929 -0.00000 0.00000 -0.00000 -0.00000 0.03929 D14 -1.56632 -0.00000 0.00000 -0.00001 -0.00001 -1.56633 D15 2.57044 -0.00000 0.00000 -0.00000 -0.00000 2.57043 D16 0.53113 -0.00000 0.00000 -0.00000 -0.00000 0.53113 D17 1.54006 -0.00000 0.00000 -0.00000 -0.00000 1.54005 D18 -0.60637 0.00000 0.00000 -0.00000 -0.00000 -0.60637 D19 -2.64567 0.00000 0.00000 -0.00000 -0.00000 -2.64567 D20 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D21 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D22 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D25 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D26 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D27 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D28 0.01368 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D29 3.14089 -0.00000 0.00000 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-0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.166258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964713 7.977478 6.695202 2 9 0 -2.003133 10.812761 2.790478 3 9 0 2.382345 9.359623 -0.049466 4 8 0 1.084529 8.430861 4.470822 5 7 0 1.112605 11.208243 5.094551 6 7 0 2.114110 10.936115 5.958491 7 7 0 2.699026 12.629231 4.575612 8 7 0 -0.487526 7.380560 6.491537 9 7 0 3.764017 4.202874 11.977345 10 6 0 3.038397 11.812947 5.606707 11 6 0 1.479352 12.215169 4.279698 12 6 0 -0.110895 10.438693 5.110343 13 6 0 -0.054231 9.196522 4.177880 14 6 0 -1.351264 8.341294 4.376553 15 6 0 -1.364421 7.115299 3.453926 16 6 0 -1.472841 7.893723 5.807508 17 6 0 -2.182962 7.278240 8.052163 18 6 0 -0.862865 7.032155 7.771473 19 6 0 2.980632 4.685557 11.266062 20 6 0 0.124828 6.437176 8.682567 21 6 0 -0.109502 6.367917 10.064139 22 6 0 0.820643 5.792467 10.914128 23 6 0 2.016762 5.277897 10.392546 24 6 0 2.266447 5.349228 9.015123 25 6 0 1.326674 5.924058 8.173669 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183175 9.291834 1.968387 28 6 0 1.294982 9.718863 0.653795 29 6 0 0.327567 10.500701 0.041343 30 6 0 -0.791199 10.863451 0.784792 31 6 0 -0.900689 10.436249 2.098345 32 1 0 3.989758 11.868498 6.118733 33 1 0 0.834738 12.611516 3.507616 34 1 0 0.911039 7.992851 5.326943 35 1 0 -2.211544 8.973722 4.140459 36 1 0 -2.733146 7.070317 8.958610 37 1 0 -1.019363 6.782844 10.485364 38 1 0 0.631908 5.746196 11.981249 39 1 0 3.191826 4.951962 8.611890 40 1 0 1.515529 5.972927 7.107172 41 1 0 1.958843 8.682254 2.414592 42 1 0 0.449152 10.815762 -0.988881 43 1 0 -1.580381 11.472997 0.358536 44 1 0 -0.939881 11.090008 4.828547 45 1 0 -0.258192 10.114533 6.141986 46 1 0 -0.481601 6.497544 3.633682 47 1 0 -2.257014 6.511264 3.636150 48 1 0 -1.367274 7.422567 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920400 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642175 4.246252 4.793738 0.000000 5 N 5.442834 3.895251 5.611644 2.846695 0.000000 6 N 5.923742 5.196461 6.217139 3.090225 1.350354 7 N 7.629509 5.347575 5.672915 4.499321 2.192085 8 N 2.556217 5.270190 7.411989 2.767270 4.377573 9 N 9.350106 12.702329 13.158468 9.022385 10.172415 10 C 7.206453 5.860762 6.200121 4.067719 2.082461 11 C 6.598666 4.038839 5.264143 3.809645 1.346250 12 C 4.088231 3.016996 5.831318 2.422687 1.445479 13 C 4.036568 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008108 5.879326 2.439262 3.847801 15 C 3.716202 3.810425 5.599018 2.960091 5.057618 16 C 1.738016 4.231366 7.163481 2.935198 4.263670 17 C 1.715054 6.341175 9.529458 4.983075 5.920570 18 C 2.543572 6.356375 8.781548 4.079586 5.339298 19 C 8.190032 11.585166 12.257488 7.987352 9.171831 20 C 3.983391 7.641378 9.480795 4.757583 6.050837 21 C 4.700282 8.732045 10.837186 6.080020 7.044082 22 C 6.074745 9.958451 11.634600 6.967564 7.955083 23 C 6.765588 10.226716 11.217387 6.773261 8.003452 24 C 6.297202 9.318031 9.912793 5.616410 7.143548 25 C 4.981807 7.997861 8.974269 4.478144 6.119592 26 C 5.266006 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033973 4.687412 29 C 7.840893 3.617635 2.352110 4.947476 5.162540 30 C 6.927190 2.343956 3.609552 4.798194 4.724128 31 C 5.606858 1.355061 4.068234 3.686641 3.691420 32 H 7.989807 6.935892 6.850176 4.793048 3.124562 33 H 6.787550 3.435596 5.061890 4.297444 2.136527 34 H 4.110209 4.783089 5.739215 0.977188 3.230074 35 H 2.843673 2.290840 6.229624 3.356775 4.117444 36 H 2.449404 7.251528 10.609176 6.046980 6.844208 37 H 4.424575 8.741814 11.366356 6.581568 7.293168 38 H 6.771750 10.820527 12.683020 7.988668 8.802933 39 H 7.122529 9.758350 9.752016 5.804471 7.472341 40 H 4.925496 7.378267 7.964832 3.630089 5.623302 41 H 6.562144 4.514155 2.590321 2.248490 3.778746 42 H 8.874427 4.505248 2.596165 5.991645 6.132076 43 H 7.368063 2.555185 4.509546 5.767775 5.454549 44 H 4.155982 2.315404 6.150320 3.361140 2.073026 45 H 3.492607 3.842518 6.773212 2.725883 2.042647 46 H 4.210577 4.652649 5.473505 2.625126 5.183273 47 H 3.465317 4.391184 6.574235 3.943025 5.961785 48 H 4.611173 3.470747 4.882392 3.360704 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432219 0.000000 9 N 9.180705 11.266027 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951119 0.000000 11 C 2.203915 1.321597 5.668711 11.343295 2.086470 12 C 2.432577 3.602784 3.376644 10.052666 3.471741 13 C 3.301282 4.418383 2.972957 10.017345 4.295530 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742096 6.940694 3.172758 10.364931 6.788753 16 C 4.705865 6.430169 1.304637 8.894602 5.979289 17 C 6.018998 8.034508 2.306626 7.760895 7.335285 18 C 5.233564 7.363957 1.378587 6.863107 6.539268 19 C 8.245644 10.389581 6.487468 1.163013 9.101172 20 C 5.623014 7.863531 2.462835 5.393642 6.844612 21 C 6.532169 8.787253 3.732537 4.832383 7.708847 22 C 7.258685 9.510334 4.877772 3.510084 8.326664 23 C 7.189281 9.399166 5.090238 2.592328 8.164244 24 C 6.370205 8.537847 4.251959 3.511639 7.347984 25 C 5.536045 7.732317 2.870939 4.834363 6.648181 26 C 4.037255 4.386133 4.430075 11.353622 4.670804 27 C 4.414887 4.498183 5.186820 11.521177 4.799503 28 C 5.503860 5.081558 6.536378 12.835305 5.652966 29 C 6.196286 5.542026 7.211426 13.926234 6.328022 30 C 5.934077 5.447015 6.692510 13.798063 6.230427 31 C 4.923373 4.889169 5.367316 12.578120 5.451632 32 H 2.100731 2.150797 6.350326 9.650704 1.081825 33 H 3.232730 2.148603 6.165636 12.289110 3.146427 34 H 3.241765 5.025676 1.920198 8.168920 4.381445 35 H 5.086012 6.137248 3.322345 10.949206 6.145972 36 H 6.887743 8.923043 3.350449 7.716743 8.187704 37 H 6.896441 9.106692 4.073176 5.635866 8.097447 38 H 8.087386 10.319526 5.836199 3.491699 9.123128 39 H 6.634161 8.687627 4.891995 3.494971 7.491848 40 H 5.129426 7.219131 2.524414 5.648662 6.219032 41 H 4.202763 4.560319 4.929565 10.713065 4.599595 42 H 7.145106 6.270102 8.284602 14.927881 7.155442 43 H 6.730304 6.118327 7.453594 14.711016 6.999426 44 H 3.259956 3.959145 4.090253 10.984743 4.117629 45 H 2.517238 4.185974 2.765753 9.229154 3.746816 46 H 5.642993 6.971457 2.991169 9.638854 6.673584 47 H 6.639225 7.929341 3.469870 10.543103 7.748053 48 H 6.090168 6.953730 4.180068 11.327861 6.995307 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544808 1.566264 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452021 2.969479 2.522979 1.504239 2.481340 17 C 7.212302 4.789178 4.818855 3.915599 4.673365 18 C 6.673987 4.387661 4.272269 3.671221 4.347377 19 C 10.380663 8.974908 8.933170 8.921607 9.263509 20 C 7.389532 5.369216 5.285665 4.934193 5.478722 21 C 8.377026 6.411810 6.530858 6.146936 6.769662 22 C 9.257465 7.492603 7.598028 7.345311 7.885367 23 C 9.261828 7.685207 7.633264 7.544546 7.934287 24 C 8.377643 6.841177 6.601979 6.599744 6.872344 25 C 7.400297 5.642030 5.346237 5.237602 5.562106 26 C 3.316566 2.517995 1.524987 2.537874 2.998597 27 C 3.738418 3.586334 2.534190 3.623006 3.665293 28 C 4.405986 4.728157 3.809514 4.770665 4.657436 29 C 4.714835 5.088306 4.354032 5.125969 5.096028 30 C 4.381428 4.399276 3.851600 4.424443 4.636971 31 C 3.686116 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221131 6.633467 7.639459 33 H 1.081077 2.860789 3.591894 4.875290 5.920100 34 H 4.387217 2.659588 1.923777 2.478441 3.075063 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130612 5.747288 5.878155 4.951790 5.672476 37 H 8.617657 6.563642 6.822146 6.313200 7.047745 38 H 10.093546 8.353481 8.559680 8.276407 8.864255 39 H 8.628709 7.298836 6.943603 7.075685 7.214154 40 H 6.852846 5.155157 4.629953 4.613453 4.790129 41 H 4.023682 3.825698 2.725092 3.862946 3.818330 42 H 5.547754 6.136479 5.437900 6.176760 6.059786 43 H 5.028747 5.080240 4.700942 5.099462 5.349542 44 H 2.723951 1.091256 2.189299 2.815842 4.227071 45 H 3.301492 1.091359 2.177626 2.730557 4.176699 46 H 6.078972 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712088 3.515158 2.172001 1.093063 48 H 5.880956 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402392 26 C 3.865349 6.248256 5.758514 10.297919 6.766873 27 C 4.873190 7.238630 6.555016 10.530689 7.372203 28 C 6.128029 8.531623 7.907974 11.865741 8.752137 29 C 6.579245 8.992233 8.555867 12.917004 9.551130 30 C 5.874657 8.222252 7.968543 12.737744 9.099773 31 C 4.533177 6.860408 6.616168 11.497050 7.771502 32 H 6.762816 7.931651 7.047674 8.894266 7.142141 33 H 5.733410 7.629105 7.224375 11.296865 8.087431 34 H 2.433855 4.184534 3.169447 7.105951 3.781330 35 H 2.119229 4.263438 4.332768 9.804146 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829289 2.742234 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883299 4.634008 2.675855 3.408422 40 H 3.782716 4.034313 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275431 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934541 10.621398 43 H 6.520280 8.783563 8.671074 13.632545 9.877079 44 H 3.385063 5.144563 5.013274 9.890855 6.134812 45 H 2.553281 3.924037 3.538631 8.137562 4.486001 46 H 2.767200 4.798655 4.189569 8.574590 5.085532 47 H 2.690895 4.482734 4.394983 9.433011 5.580768 48 H 3.436289 5.707287 5.403939 10.242482 6.526968 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415262 2.789892 2.411879 1.386234 0.000000 26 C 8.039558 9.081596 9.037364 7.929046 6.717930 27 C 8.704108 9.612663 9.368726 8.147030 7.061731 28 C 10.087417 10.996182 10.727834 9.484158 8.423186 29 C 10.850225 11.858670 11.716590 10.527377 9.385021 30 C 10.333481 11.441869 11.462636 10.367941 9.136657 31 C 8.979487 10.111663 10.193817 9.151522 7.888637 32 H 7.913694 8.364045 8.099026 7.338920 6.830165 33 H 9.102862 10.067573 10.128248 9.226225 8.169219 34 H 5.111060 6.005539 5.852686 4.735878 3.543516 35 H 6.804321 8.074474 8.403945 7.546635 6.171404 36 H 2.932417 4.252807 5.275469 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255288 9.049226 8.674144 7.400722 6.416717 42 H 11.927475 12.924903 12.753911 11.544073 10.423586 43 H 11.064540 12.225132 12.328830 11.279854 10.015887 44 H 7.099232 8.258189 8.572075 7.795159 6.558518 45 H 5.426096 6.528206 6.829035 6.110388 4.919311 46 H 6.442518 7.429527 7.308325 6.150635 4.920390 47 H 6.778746 7.934583 8.089205 7.123578 5.811773 48 H 7.832748 8.935558 8.935729 7.822549 6.540401 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641975 5.633958 6.461292 7.226146 7.233160 33 H 3.159574 3.675720 4.089445 4.089965 3.621212 34 H 3.196342 3.611276 4.996484 5.879399 5.636408 35 H 2.764714 4.042674 5.000779 5.057817 4.104749 36 H 7.302339 8.314801 9.602633 10.032605 9.217935 37 H 8.342167 9.147956 10.518372 11.167554 10.526372 38 H 10.059764 10.636393 12.022187 12.855323 12.392425 39 H 8.152429 8.185677 9.468508 10.604092 10.586485 40 H 5.899054 6.126395 7.465035 8.475726 8.319298 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987087 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654140 4.734223 5.439202 5.222372 47 H 4.008190 4.727357 5.639132 5.959724 5.405589 48 H 2.666692 3.192154 3.927899 4.235061 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490865 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012593 4.964659 0.000000 35 H 2.833295 7.123865 4.786844 3.481433 0.000000 36 H 7.858158 8.734121 8.552661 5.226868 5.206688 37 H 9.148964 8.367953 9.279012 5.639137 6.817555 38 H 11.046143 9.117392 10.907622 7.028881 8.943162 39 H 9.447347 7.395336 9.501486 5.023930 8.084842 40 H 7.130758 6.469666 7.582291 2.759478 5.630029 41 H 3.369485 5.291260 4.230533 3.170956 4.522798 42 H 3.390732 8.010139 4.857149 6.933383 6.064862 43 H 2.136296 8.022639 4.128648 6.557717 4.576864 44 H 2.807658 5.154800 2.684980 3.642346 2.563057 45 H 4.106987 4.595869 3.790689 2.555959 3.020455 46 H 4.248093 7.417255 6.255341 2.653775 3.062839 47 H 4.428315 8.595658 6.840214 3.884641 2.513980 48 H 3.064998 7.890095 5.743616 3.748582 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305412 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809928 10.094659 7.337700 5.436662 42 H 11.095402 12.250684 13.926887 11.579344 9.494013 43 H 9.730042 11.174297 13.144502 11.550571 9.240103 44 H 6.035821 7.110384 9.065760 8.310253 6.116019 45 H 4.829701 5.526704 7.346540 6.682454 4.607664 46 H 5.809680 6.878672 8.454958 6.376947 4.040902 47 H 5.372879 6.965434 8.864078 7.541835 5.154598 48 H 6.703389 8.112802 9.924997 8.087701 5.702588 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987244 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494983 6.393855 6.057146 4.767436 4.407279 47 H 4.896820 6.873351 5.984929 4.911370 4.822660 48 H 3.556676 5.131638 4.543201 4.416432 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722158 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495373817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000006 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 24. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2540 550. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000138 0.000000065 -0.000000058 2 9 0.000000193 0.000000718 0.000000369 3 9 0.000000105 0.000000790 0.000000190 4 8 -0.000000028 0.000000163 -0.000000006 5 7 0.000000255 -0.000000068 0.000000563 6 7 0.000000126 -0.000000200 0.000000368 7 7 0.000000458 -0.000000019 0.000000746 8 7 0.000000026 -0.000000270 -0.000000043 9 7 -0.000000342 -0.000001502 -0.000000669 10 6 0.000000307 -0.000000300 0.000000634 11 6 0.000000220 0.000000058 0.000000660 12 6 0.000000246 0.000000220 0.000000292 13 6 0.000000078 0.000000221 0.000000160 14 6 -0.000000011 0.000000367 -0.000000107 15 6 -0.000000128 0.000000534 -0.000000249 16 6 -0.000000166 0.000000078 -0.000000088 17 6 -0.000000032 -0.000000294 -0.000000322 18 6 -0.000000141 -0.000000218 -0.000000310 19 6 -0.000000550 -0.000001192 -0.000000819 20 6 -0.000000240 -0.000000528 -0.000000424 21 6 -0.000000215 -0.000000798 -0.000000455 22 6 -0.000000276 -0.000001031 -0.000000460 23 6 -0.000000259 -0.000001050 -0.000000526 24 6 -0.000000279 -0.000000825 -0.000000506 25 6 -0.000000343 -0.000000522 -0.000000442 26 6 0.000000144 0.000000484 0.000000240 27 6 0.000000120 0.000000519 0.000000128 28 6 0.000000117 0.000000823 0.000000148 29 6 0.000000221 0.000000941 0.000000406 30 6 0.000000256 0.000000929 0.000000411 31 6 0.000000164 0.000000746 0.000000255 32 1 0.000000317 -0.000000458 0.000000620 33 1 0.000000363 0.000000323 0.000000740 34 1 -0.000000012 -0.000000058 -0.000000153 35 1 0.000000052 0.000000458 0.000000078 36 1 -0.000000164 -0.000000319 -0.000000325 37 1 -0.000000176 -0.000000796 -0.000000322 38 1 -0.000000296 -0.000001189 -0.000000508 39 1 -0.000000344 -0.000000795 -0.000000612 40 1 -0.000000224 -0.000000388 -0.000000428 41 1 0.000000044 0.000000369 0.000000062 42 1 0.000000248 0.000001141 0.000000423 43 1 0.000000314 0.000001079 0.000000515 44 1 0.000000237 0.000000205 0.000000503 45 1 0.000000151 -0.000000056 0.000000269 46 1 -0.000000145 0.000000390 -0.000000352 47 1 -0.000000171 0.000000546 -0.000000379 48 1 -0.000000081 0.000000706 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000043 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 3.18D-12 DEPred=-6.17D-12 R=-5.16D-01 Trust test=-5.16D-01 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.85210920D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 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0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.181189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977461 6.695196 2 9 0 -2.003127 10.812774 2.790486 3 9 0 2.382337 9.359616 -0.049469 4 8 0 1.084525 8.430851 4.470816 5 7 0 1.112614 11.208232 5.094553 6 7 0 2.114125 10.936095 5.958482 7 7 0 2.699036 12.629218 4.575609 8 7 0 -0.487530 7.380558 6.491536 9 7 0 3.764027 4.202911 11.977355 10 6 0 3.038412 11.812925 5.606696 11 6 0 1.479357 12.215162 4.279704 12 6 0 -0.110888 10.438685 5.110349 13 6 0 -0.054233 9.196518 4.177880 14 6 0 -1.351269 8.341294 4.376552 15 6 0 -1.364433 7.115303 3.453920 16 6 0 -1.472846 7.893718 5.807505 17 6 0 -2.182969 7.278223 8.052156 18 6 0 -0.862870 7.032148 7.771470 19 6 0 2.980639 4.685585 11.266069 20 6 0 0.124825 6.437176 8.682565 21 6 0 -0.109515 6.367901 10.064135 22 6 0 0.820634 5.792460 10.914127 23 6 0 2.016765 5.277915 10.392551 24 6 0 2.266459 5.349262 9.015130 25 6 0 1.326684 5.924082 8.173674 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968385 28 6 0 1.294977 9.718862 0.653794 29 6 0 0.327567 10.500709 0.041346 30 6 0 -0.791196 10.863463 0.784798 31 6 0 -0.900686 10.436258 2.098350 32 1 0 3.989778 11.868468 6.118715 33 1 0 0.834738 12.611517 3.507631 34 1 0 0.911036 7.992840 5.326937 35 1 0 -2.211547 8.973727 4.140462 36 1 0 -2.733155 7.070297 8.958601 37 1 0 -1.019387 6.782808 10.485357 38 1 0 0.631891 5.746176 11.981247 39 1 0 3.191849 4.952016 8.611901 40 1 0 1.515547 5.972963 7.107178 41 1 0 1.958833 8.682242 2.414587 42 1 0 0.449152 10.815772 -0.988876 43 1 0 -1.580374 11.473016 0.358546 44 1 0 -0.939874 11.090004 4.828560 45 1 0 -0.258180 10.114521 6.141991 46 1 0 -0.481614 6.497545 3.633671 47 1 0 -2.257027 6.511270 3.636143 48 1 0 -1.367286 7.422575 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920409 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642178 4.246253 4.793736 0.000000 5 N 5.442848 3.895247 5.611644 2.846696 0.000000 6 N 5.923760 5.196457 6.217130 3.090222 1.350354 7 N 7.629523 5.347566 5.672913 4.499323 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702320 13.158464 9.022380 10.172388 10 C 7.206470 5.860755 6.200110 4.067717 2.082461 11 C 6.598677 4.038831 5.264148 3.809649 1.346250 12 C 4.088242 3.016997 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882003 1.403149 2.499763 14 C 2.848107 3.008112 5.879324 2.439262 3.847802 15 C 3.716195 3.810428 5.599014 2.960091 5.057618 16 C 1.738015 4.231370 7.163480 2.935200 4.263673 17 C 1.715054 6.341180 9.529457 4.983078 5.920578 18 C 2.543572 6.356376 8.781547 4.079587 5.339297 19 C 8.190032 11.585157 12.257485 7.987348 9.171807 20 C 3.983391 7.641376 9.480794 4.757583 6.050829 21 C 4.700281 8.732047 10.837190 6.080026 7.044086 22 C 6.074744 9.958450 11.634602 6.967568 7.955079 23 C 6.765589 10.226710 11.217385 6.773258 8.003432 24 C 6.297204 9.318022 9.912786 5.616400 7.143515 25 C 4.981808 7.997853 8.974262 4.478134 6.119563 26 C 5.266009 2.375624 3.626511 2.358305 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927194 2.343956 3.609552 4.798193 4.724123 31 C 5.606863 1.355061 4.068234 3.686640 3.691416 32 H 7.989826 6.935885 6.850160 4.793044 3.124563 33 H 6.787557 3.435586 5.061905 4.297451 2.136527 34 H 4.110214 4.783091 5.739212 0.977188 3.230075 35 H 2.843674 2.290845 6.229623 3.356775 4.117444 36 H 2.449403 7.251532 10.609174 6.046983 6.844217 37 H 4.424573 8.741820 11.366364 6.581579 7.293186 38 H 6.771749 10.820527 12.683026 7.988674 8.802937 39 H 7.122530 9.758337 9.752005 5.804455 7.472296 40 H 4.925499 7.378256 7.964819 3.630068 5.623260 41 H 6.562143 4.514155 2.590321 2.248487 3.778748 42 H 8.874429 4.505248 2.596166 5.991643 6.132073 43 H 7.368069 2.555185 4.509546 5.767774 5.454544 44 H 4.155990 2.315407 6.150325 3.361141 2.073026 45 H 3.492624 3.842523 6.773211 2.725881 2.042647 46 H 4.210571 4.652652 5.473499 2.625125 5.183272 47 H 3.465307 4.391189 6.574231 3.943024 5.961785 48 H 4.611166 3.470750 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180674 11.265997 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951087 0.000000 11 C 2.203915 1.321597 5.668707 11.343268 2.086470 12 C 2.432576 3.602784 3.376638 10.052643 3.471741 13 C 3.301279 4.418382 2.972955 10.017336 4.295527 14 C 4.609170 5.901769 2.478350 10.053093 5.730164 15 C 5.742094 6.940693 3.172764 10.364945 6.788751 16 C 4.705870 6.430173 1.304637 8.894602 5.979294 17 C 6.019012 8.034518 2.306626 7.760896 7.335299 18 C 5.233567 7.363958 1.378587 6.863107 6.539272 19 C 8.245617 10.389555 6.487468 1.163013 9.101144 20 C 5.623007 7.863525 2.462835 5.393642 6.844607 21 C 6.532178 8.787261 3.732538 4.832382 7.708858 22 C 7.258686 9.510334 4.877772 3.510083 8.326666 23 C 7.189259 9.399146 5.090238 2.592327 8.164223 24 C 6.370165 8.537811 4.251958 3.511639 7.347944 25 C 5.536010 7.732287 2.870937 4.834363 6.648147 26 C 4.037248 4.386129 4.430074 11.353615 4.670797 27 C 4.414880 4.498181 5.186818 11.521172 4.799496 28 C 5.503851 5.081553 6.536377 12.835301 5.652955 29 C 6.196277 5.542017 7.211426 13.926228 6.328010 30 C 5.934068 5.447004 6.692510 13.798056 6.230415 31 C 4.923367 4.889160 5.367316 12.578112 5.451624 32 H 2.100731 2.150797 6.350324 9.650668 1.081825 33 H 3.232730 2.148603 6.165632 12.289085 3.146427 34 H 3.241763 5.025678 1.920199 8.168915 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887759 8.923055 3.350449 7.716745 8.187721 37 H 6.896469 9.106717 4.073179 5.635865 8.097478 38 H 8.087395 10.319535 5.836200 3.491699 9.123140 39 H 6.634103 8.687574 4.891993 3.494971 7.491788 40 H 5.129374 7.219086 2.524412 5.648661 6.218981 41 H 4.202757 4.560322 4.929563 10.713061 4.599590 42 H 7.145096 6.270092 8.284602 14.927876 7.155428 43 H 6.730296 6.118314 7.453595 14.711008 6.999414 44 H 3.259957 3.959145 4.090244 10.984717 4.117629 45 H 2.517238 4.185974 2.765744 9.229126 3.746817 46 H 5.642990 6.971456 2.991176 9.638873 6.673581 47 H 6.639224 7.929340 3.469877 10.543122 7.748051 48 H 6.090165 6.953727 4.180073 11.327875 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212308 4.789182 4.818857 3.915598 4.673363 18 C 6.673986 4.387657 4.272268 3.671221 4.347380 19 C 10.380640 8.974887 8.933162 8.921607 9.263523 20 C 7.389524 5.369205 5.285661 4.934194 5.478730 21 C 8.377030 6.411809 6.530860 6.146937 6.769666 22 C 9.257462 7.492596 7.598028 7.345312 7.885374 23 C 9.261809 7.685188 7.633257 7.544547 7.934299 24 C 8.377612 6.841150 6.601967 6.599744 6.872361 25 C 7.400270 5.642004 5.346226 5.237602 5.562121 26 C 3.316565 2.517995 1.524988 2.537874 2.998597 27 C 3.738422 3.586335 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125970 5.096027 30 C 4.381422 4.399277 3.851600 4.424445 4.636972 31 C 3.686110 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639455 33 H 1.081077 2.860789 3.591897 4.875291 5.920102 34 H 4.387220 2.659586 1.923777 2.478442 3.075064 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130619 5.747292 5.878157 4.951790 5.672473 37 H 8.617675 6.563652 6.822154 6.313202 7.047745 38 H 10.093549 8.353478 8.559682 8.276409 8.864261 39 H 8.628665 7.298801 6.943586 7.075685 7.214173 40 H 6.852807 5.155123 4.629935 4.613453 4.790148 41 H 4.023690 3.825699 2.725091 3.862943 3.818325 42 H 5.547752 6.136479 5.437900 6.176761 6.059785 43 H 5.028738 5.080241 4.700943 5.099464 5.349544 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176700 46 H 6.078973 4.224997 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979374 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297913 6.766871 27 C 4.873189 7.238629 6.555015 10.530684 7.372201 28 C 6.128029 8.531622 7.907973 11.865737 8.752136 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222254 7.968544 12.737737 9.099771 31 C 4.533179 6.860410 6.616168 11.497043 7.771500 32 H 6.762821 7.931667 7.047679 8.894236 7.142138 33 H 5.733411 7.629108 7.224372 11.296843 8.087423 34 H 2.433857 4.184538 3.169449 7.105947 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867090 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034316 2.687010 4.593496 2.152080 41 H 4.889795 7.134983 6.275430 9.765556 6.905901 42 H 7.643512 10.058955 9.632283 13.934536 10.621397 43 H 6.520283 8.783566 8.671075 13.632538 9.877078 44 H 3.385061 5.144562 5.013266 9.890830 6.134797 45 H 2.553284 3.924044 3.538626 8.137535 4.485986 46 H 2.767200 4.798653 4.189574 8.574608 5.085543 47 H 2.690895 4.482730 4.394987 9.433029 5.580778 48 H 3.436289 5.707284 5.403942 10.242495 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081596 9.037359 7.929036 6.717921 27 C 8.704111 9.612664 9.368722 8.147022 7.061722 28 C 10.087421 10.996184 10.727832 9.484151 8.423179 29 C 10.850227 11.858671 11.716587 10.527369 9.385014 30 C 10.333483 11.441869 11.462631 10.367933 9.136650 31 C 8.979489 10.111663 10.193812 9.151513 7.888629 32 H 7.913709 8.364050 8.099003 7.338876 6.830128 33 H 9.102863 10.067568 10.128230 9.226198 8.169195 34 H 5.111066 6.005542 5.852683 4.735868 3.543505 35 H 6.804320 8.074473 8.403943 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255291 9.049228 8.674141 7.400714 6.416708 42 H 11.927478 12.924904 12.753907 11.544066 10.423579 43 H 11.064542 12.225131 12.328825 11.279846 10.015880 44 H 7.099225 8.258177 8.572053 7.795130 6.558492 45 H 5.426092 6.528195 6.829011 6.110354 4.919279 46 H 6.442526 7.429538 7.308342 6.150655 4.920409 47 H 6.778749 7.934591 8.089222 7.123601 5.811794 48 H 7.832752 8.935565 8.935741 7.822565 6.540415 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633947 6.461278 7.226130 7.233146 33 H 3.159579 3.675733 4.089457 4.089971 3.621211 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057818 4.104751 36 H 7.302340 8.314801 9.602633 10.032606 9.217937 37 H 8.342175 9.147964 10.518380 11.167561 10.526379 38 H 10.059767 10.636398 12.022192 12.855326 12.392427 39 H 8.152415 8.185663 9.468496 10.604080 10.586473 40 H 5.899040 6.126381 7.465023 8.475716 8.319287 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740686 3.990156 4.929834 4.987093 4.052831 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324067 3.654135 4.734219 5.439200 5.222371 47 H 4.008190 4.727354 5.639130 5.959724 5.405591 48 H 2.666692 3.192151 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012590 4.964663 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858160 8.734141 8.552664 5.226872 5.206687 37 H 9.148971 8.367989 9.279025 5.639149 6.817555 38 H 11.046144 9.117409 10.907622 7.028887 8.943161 39 H 9.447334 7.395268 9.501448 5.023914 8.084839 40 H 7.130746 6.469610 7.582258 2.759455 5.630028 41 H 3.369485 5.291251 4.230548 3.170953 4.522796 42 H 3.390732 8.010121 4.857155 6.933382 6.064863 43 H 2.136296 8.022625 4.128642 6.557717 4.576867 44 H 2.807662 5.154801 2.684978 3.642344 2.563057 45 H 4.106989 4.595870 3.790688 2.555956 3.020459 46 H 4.248093 7.417251 6.255344 2.653777 3.062839 47 H 4.428318 8.595656 6.840215 3.884643 2.513981 48 H 3.064999 7.890089 5.743618 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313144 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301825 4.959450 4.305411 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212018 8.809936 10.094664 7.337685 5.436645 42 H 11.095403 12.250691 13.926890 11.579333 9.494003 43 H 9.730045 11.174303 13.144503 11.550559 9.240094 44 H 6.035821 7.110387 9.065752 8.310217 6.115987 45 H 4.829709 5.526715 7.346534 6.682411 4.607623 46 H 5.809678 6.878675 8.454967 6.376972 4.040927 47 H 5.372874 6.965430 8.864083 7.541863 5.154626 48 H 6.703386 8.112803 9.925002 8.087720 5.702606 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531883 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494976 6.393853 6.057147 4.767436 4.407279 47 H 4.896815 6.873350 5.984933 4.911370 4.822663 48 H 3.556672 5.131637 4.543203 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499571685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000006 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2273 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2071 699. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 0.000000082 -0.000000182 2 9 0.000000248 0.000000652 0.000000416 3 9 0.000000120 0.000000812 0.000000140 4 8 0.000000026 0.000000054 -0.000000017 5 7 0.000000243 0.000000056 0.000000415 6 7 0.000000285 -0.000000287 0.000000501 7 7 0.000000296 -0.000000075 0.000000747 8 7 -0.000000243 0.000000047 -0.000000372 9 7 -0.000000491 -0.000001451 -0.000000797 10 6 0.000000274 -0.000000246 0.000000590 11 6 0.000000436 0.000000147 0.000000677 12 6 0.000000106 -0.000000007 0.000000389 13 6 0.000000058 0.000000309 0.000000079 14 6 -0.000000005 0.000000323 0.000000012 15 6 -0.000000094 0.000000482 -0.000000277 16 6 0.000000059 0.000000113 -0.000000160 17 6 -0.000000228 -0.000000184 -0.000000153 18 6 -0.000000163 -0.000000385 -0.000000258 19 6 -0.000000385 -0.000001247 -0.000000665 20 6 -0.000000175 -0.000000586 -0.000000319 21 6 -0.000000221 -0.000000776 -0.000000293 22 6 -0.000000183 -0.000001050 -0.000000539 23 6 -0.000000340 -0.000001037 -0.000000566 24 6 -0.000000345 -0.000000800 -0.000000479 25 6 -0.000000131 -0.000000638 -0.000000462 26 6 0.000000092 0.000000538 0.000000164 27 6 0.000000071 0.000000573 0.000000154 28 6 0.000000164 0.000000723 0.000000287 29 6 0.000000205 0.000000993 0.000000304 30 6 0.000000231 0.000000937 0.000000405 31 6 0.000000224 0.000000676 0.000000402 32 1 0.000000272 -0.000000426 0.000000625 33 1 0.000000392 0.000000287 0.000000722 34 1 -0.000000080 0.000000003 -0.000000029 35 1 0.000000045 0.000000466 0.000000046 36 1 -0.000000145 -0.000000383 -0.000000238 37 1 -0.000000213 -0.000000752 -0.000000320 38 1 -0.000000298 -0.000001184 -0.000000502 39 1 -0.000000359 -0.000000826 -0.000000624 40 1 -0.000000257 -0.000000407 -0.000000472 41 1 0.000000029 0.000000428 0.000000019 42 1 0.000000251 0.000001138 0.000000398 43 1 0.000000284 0.000001081 0.000000511 44 1 0.000000229 0.000000247 0.000000393 45 1 0.000000122 -0.000000082 0.000000288 46 1 -0.000000189 0.000000407 -0.000000382 47 1 -0.000000162 0.000000566 -0.000000375 48 1 -0.000000072 0.000000687 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001451 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000042 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 1.23D-11 DEPred=-6.18D-12 R=-1.99D+00 Trust test=-1.99D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.72491000D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 -0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A55 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 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-0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.870945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964713 7.977478 6.695202 2 9 0 -2.003132 10.812761 2.790478 3 9 0 2.382345 9.359623 -0.049466 4 8 0 1.084529 8.430861 4.470822 5 7 0 1.112606 11.208242 5.094552 6 7 0 2.114110 10.936115 5.958491 7 7 0 2.699027 12.629231 4.575612 8 7 0 -0.487526 7.380560 6.491537 9 7 0 3.764018 4.202875 11.977345 10 6 0 3.038397 11.812947 5.606707 11 6 0 1.479352 12.215169 4.279699 12 6 0 -0.110894 10.438693 5.110343 13 6 0 -0.054231 9.196522 4.177880 14 6 0 -1.351264 8.341294 4.376553 15 6 0 -1.364422 7.115299 3.453926 16 6 0 -1.472841 7.893723 5.807508 17 6 0 -2.182962 7.278240 8.052162 18 6 0 -0.862865 7.032155 7.771473 19 6 0 2.980632 4.685558 11.266062 20 6 0 0.124828 6.437176 8.682567 21 6 0 -0.109502 6.367917 10.064139 22 6 0 0.820643 5.792467 10.914128 23 6 0 2.016762 5.277898 10.392546 24 6 0 2.266447 5.349229 9.015123 25 6 0 1.326674 5.924059 8.173669 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183174 9.291834 1.968387 28 6 0 1.294982 9.718863 0.653795 29 6 0 0.327567 10.500701 0.041343 30 6 0 -0.791199 10.863451 0.784792 31 6 0 -0.900689 10.436250 2.098345 32 1 0 3.989758 11.868497 6.118733 33 1 0 0.834739 12.611515 3.507617 34 1 0 0.911038 7.992851 5.326943 35 1 0 -2.211545 8.973722 4.140459 36 1 0 -2.733146 7.070317 8.958610 37 1 0 -1.019364 6.782843 10.485364 38 1 0 0.631908 5.746195 11.981249 39 1 0 3.191827 4.951964 8.611890 40 1 0 1.515530 5.972928 7.107172 41 1 0 1.958842 8.682254 2.414592 42 1 0 0.449152 10.815762 -0.988881 43 1 0 -1.580380 11.472997 0.358536 44 1 0 -0.939881 11.090008 4.828547 45 1 0 -0.258192 10.114533 6.141986 46 1 0 -0.481602 6.497544 3.633681 47 1 0 -2.257014 6.511264 3.636150 48 1 0 -1.367274 7.422567 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920400 0.000000 3 F 8.717334 5.423035 0.000000 4 O 4.642175 4.246252 4.793738 0.000000 5 N 5.442835 3.895251 5.611644 2.846695 0.000000 6 N 5.923742 5.196461 6.217139 3.090225 1.350354 7 N 7.629509 5.347576 5.672915 4.499321 2.192085 8 N 2.556217 5.270191 7.411988 2.767270 4.377573 9 N 9.350106 12.702328 13.158467 9.022384 10.172414 10 C 7.206454 5.860762 6.200121 4.067719 2.082461 11 C 6.598666 4.038839 5.264143 3.809645 1.346250 12 C 4.088232 3.016996 5.831318 2.422687 1.445479 13 C 4.036568 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716202 3.810425 5.599018 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935198 4.263670 17 C 1.715054 6.341176 9.529458 4.983075 5.920570 18 C 2.543572 6.356375 8.781548 4.079586 5.339297 19 C 8.190032 11.585165 12.257487 7.987352 9.171830 20 C 3.983391 7.641378 9.480795 4.757583 6.050837 21 C 4.700282 8.732046 10.837186 6.080020 7.044082 22 C 6.074745 9.958451 11.634600 6.967564 7.955082 23 C 6.765588 10.226716 11.217386 6.773261 8.003452 24 C 6.297202 9.318031 9.912793 5.616410 7.143547 25 C 4.981807 7.997861 8.974269 4.478144 6.119591 26 C 5.266006 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033973 4.687412 29 C 7.840894 3.617635 2.352110 4.947476 5.162540 30 C 6.927190 2.343956 3.609552 4.798194 4.724128 31 C 5.606858 1.355061 4.068234 3.686641 3.691420 32 H 7.989807 6.935892 6.850176 4.793048 3.124562 33 H 6.787550 3.435596 5.061890 4.297444 2.136527 34 H 4.110209 4.783089 5.739215 0.977188 3.230074 35 H 2.843673 2.290841 6.229624 3.356775 4.117444 36 H 2.449404 7.251528 10.609175 6.046980 6.844208 37 H 4.424575 8.741814 11.366356 6.581569 7.293169 38 H 6.771750 10.820527 12.683020 7.988668 8.802934 39 H 7.122529 9.758350 9.752016 5.804471 7.472339 40 H 4.925496 7.378266 7.964831 3.630088 5.623300 41 H 6.562144 4.514155 2.590321 2.248489 3.778746 42 H 8.874428 4.505248 2.596165 5.991645 6.132076 43 H 7.368064 2.555185 4.509546 5.767775 5.454549 44 H 4.155983 2.315404 6.150320 3.361140 2.073026 45 H 3.492607 3.842518 6.773212 2.725883 2.042647 46 H 4.210577 4.652649 5.473505 2.625126 5.183273 47 H 3.465317 4.391184 6.574235 3.943025 5.961785 48 H 4.611172 3.470747 4.882392 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432218 0.000000 9 N 9.180703 11.266025 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951118 0.000000 11 C 2.203915 1.321597 5.668711 11.343293 2.086470 12 C 2.432577 3.602784 3.376644 10.052665 3.471741 13 C 3.301282 4.418383 2.972957 10.017345 4.295529 14 C 4.609170 5.901770 2.478349 10.053092 5.730164 15 C 5.742096 6.940694 3.172758 10.364931 6.788753 16 C 4.705864 6.430169 1.304637 8.894602 5.979289 17 C 6.018998 8.034508 2.306626 7.760895 7.335285 18 C 5.233564 7.363957 1.378587 6.863107 6.539268 19 C 8.245643 10.389579 6.487468 1.163013 9.101170 20 C 5.623013 7.863531 2.462836 5.393642 6.844611 21 C 6.532169 8.787253 3.732537 4.832382 7.708847 22 C 7.258685 9.510334 4.877772 3.510083 8.326664 23 C 7.189280 9.399165 5.090238 2.592327 8.164243 24 C 6.370204 8.537845 4.251959 3.511639 7.347983 25 C 5.536043 7.732315 2.870939 4.834363 6.648180 26 C 4.037255 4.386133 4.430075 11.353621 4.670804 27 C 4.414887 4.498183 5.186820 11.521176 4.799503 28 C 5.503860 5.081558 6.536378 12.835305 5.652966 29 C 6.196286 5.542026 7.211426 13.926233 6.328023 30 C 5.934077 5.447015 6.692510 13.798062 6.230427 31 C 4.923373 4.889169 5.367316 12.578120 5.451633 32 H 2.100731 2.150797 6.350326 9.650702 1.081825 33 H 3.232730 2.148603 6.165636 12.289109 3.146427 34 H 3.241764 5.025676 1.920198 8.168920 4.381444 35 H 5.086012 6.137248 3.322345 10.949206 6.145972 36 H 6.887743 8.923043 3.350449 7.716743 8.187704 37 H 6.896442 9.106692 4.073177 5.635865 8.097448 38 H 8.087386 10.319526 5.836199 3.491699 9.123128 39 H 6.634159 8.687625 4.891995 3.494971 7.491846 40 H 5.129424 7.219129 2.524414 5.648661 6.219030 41 H 4.202763 4.560319 4.929565 10.713064 4.599595 42 H 7.145106 6.270103 8.284602 14.927881 7.155442 43 H 6.730304 6.118327 7.453594 14.711016 6.999426 44 H 3.259956 3.959145 4.090253 10.984743 4.117629 45 H 2.517238 4.185974 2.765752 9.229154 3.746816 46 H 5.642993 6.971457 2.991169 9.638855 6.673584 47 H 6.639224 7.929341 3.469870 10.543103 7.748052 48 H 6.090168 6.953730 4.180069 11.327861 6.995307 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544808 1.566264 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452021 2.969479 2.522979 1.504239 2.481340 17 C 7.212302 4.789178 4.818855 3.915599 4.673365 18 C 6.673987 4.387661 4.272269 3.671221 4.347377 19 C 10.380662 8.974908 8.933169 8.921607 9.263509 20 C 7.389532 5.369216 5.285665 4.934193 5.478722 21 C 8.377026 6.411810 6.530858 6.146936 6.769662 22 C 9.257464 7.492603 7.598028 7.345311 7.885367 23 C 9.261828 7.685207 7.633263 7.544546 7.934287 24 C 8.377642 6.841176 6.601979 6.599744 6.872345 25 C 7.400296 5.642029 5.346237 5.237602 5.562107 26 C 3.316566 2.517995 1.524987 2.537874 2.998597 27 C 3.738418 3.586334 2.534190 3.623006 3.665293 28 C 4.405986 4.728157 3.809514 4.770665 4.657436 29 C 4.714835 5.088306 4.354032 5.125969 5.096027 30 C 4.381429 4.399276 3.851600 4.424443 4.636971 31 C 3.686116 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221131 6.633467 7.639459 33 H 1.081077 2.860789 3.591894 4.875290 5.920100 34 H 4.387217 2.659587 1.923777 2.478441 3.075063 35 H 4.914172 2.738530 2.169111 1.093521 2.154688 36 H 8.130612 5.747288 5.878155 4.951790 5.672476 37 H 8.617658 6.563642 6.822146 6.313200 7.047745 38 H 10.093546 8.353481 8.559680 8.276408 8.864256 39 H 8.628708 7.298835 6.943603 7.075685 7.214154 40 H 6.852845 5.155156 4.629953 4.613453 4.790129 41 H 4.023682 3.825698 2.725092 3.862946 3.818330 42 H 5.547755 6.136479 5.437900 6.176760 6.059786 43 H 5.028747 5.080240 4.700942 5.099462 5.349542 44 H 2.723951 1.091256 2.189299 2.815842 4.227071 45 H 3.301492 1.091359 2.177626 2.730557 4.176699 46 H 6.078972 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712088 3.515158 2.172001 1.093063 48 H 5.880956 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327910 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402392 26 C 3.865349 6.248256 5.758514 10.297919 6.766873 27 C 4.873190 7.238630 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579245 8.992233 8.555867 12.917003 9.551130 30 C 5.874657 8.222252 7.968543 12.737743 9.099773 31 C 4.533177 6.860408 6.616168 11.497049 7.771502 32 H 6.762816 7.931651 7.047674 8.894265 7.142141 33 H 5.733410 7.629105 7.224375 11.296864 8.087431 34 H 2.433855 4.184534 3.169447 7.105951 3.781330 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829289 2.742234 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883299 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275431 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934540 10.621398 43 H 6.520280 8.783563 8.671074 13.632545 9.877079 44 H 3.385063 5.144563 5.013274 9.890854 6.134812 45 H 2.553281 3.924038 3.538631 8.137561 4.486001 46 H 2.767200 4.798655 4.189569 8.574590 5.085533 47 H 2.690895 4.482734 4.394983 9.433011 5.580769 48 H 3.436289 5.707286 5.403939 10.242482 6.526968 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039558 9.081596 9.037364 7.929045 6.717929 27 C 8.704108 9.612663 9.368726 8.147030 7.061730 28 C 10.087418 10.996182 10.727834 9.484158 8.423186 29 C 10.850225 11.858670 11.716590 10.527376 9.385021 30 C 10.333481 11.441869 11.462635 10.367941 9.136657 31 C 8.979487 10.111663 10.193817 9.151521 7.888636 32 H 7.913693 8.364045 8.099024 7.338919 6.830163 33 H 9.102862 10.067573 10.128247 9.226224 8.169218 34 H 5.111060 6.005539 5.852686 4.735878 3.543516 35 H 6.804321 8.074474 8.403945 7.546635 6.171404 36 H 2.932416 4.252807 5.275469 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255288 9.049226 8.674143 7.400722 6.416717 42 H 11.927475 12.924903 12.753910 11.544073 10.423585 43 H 11.064540 12.225132 12.328830 11.279854 10.015887 44 H 7.099232 8.258189 8.572074 7.795158 6.558517 45 H 5.426096 6.528206 6.829035 6.110387 4.919310 46 H 6.442519 7.429528 7.308325 6.150635 4.920390 47 H 6.778746 7.934583 8.089206 7.123579 5.811774 48 H 7.832748 8.935558 8.935729 7.822550 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641975 5.633958 6.461292 7.226146 7.233160 33 H 3.159574 3.675720 4.089445 4.089965 3.621212 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042674 5.000779 5.057817 4.104749 36 H 7.302339 8.314801 9.602633 10.032605 9.217935 37 H 8.342167 9.147956 10.518373 11.167554 10.526373 38 H 10.059764 10.636393 12.022187 12.855323 12.392425 39 H 8.152429 8.185676 9.468507 10.604092 10.586484 40 H 5.899053 6.126394 7.465035 8.475726 8.319297 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987087 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654140 4.734223 5.439202 5.222372 47 H 4.008190 4.727357 5.639132 5.959724 5.405589 48 H 2.666692 3.192154 3.927899 4.235061 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490865 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012592 4.964658 0.000000 35 H 2.833295 7.123865 4.786844 3.481433 0.000000 36 H 7.858158 8.734121 8.552661 5.226868 5.206688 37 H 9.148965 8.367953 9.279013 5.639138 6.817555 38 H 11.046143 9.117392 10.907622 7.028881 8.943162 39 H 9.447346 7.395334 9.501484 5.023930 8.084841 40 H 7.130757 6.469664 7.582290 2.759477 5.630029 41 H 3.369485 5.291260 4.230533 3.170956 4.522798 42 H 3.390732 8.010139 4.857149 6.933383 6.064862 43 H 2.136296 8.022639 4.128648 6.557717 4.576864 44 H 2.807658 5.154800 2.684980 3.642346 2.563057 45 H 4.106987 4.595869 3.790689 2.555960 3.020455 46 H 4.248093 7.417255 6.255341 2.653775 3.062839 47 H 4.428315 8.595658 6.840214 3.884641 2.513980 48 H 3.064998 7.890095 5.743616 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809928 10.094659 7.337699 5.436661 42 H 11.095402 12.250684 13.926887 11.579344 9.494012 43 H 9.730042 11.174297 13.144502 11.550571 9.240103 44 H 6.035821 7.110384 9.065760 8.310252 6.116018 45 H 4.829701 5.526705 7.346540 6.682453 4.607663 46 H 5.809680 6.878673 8.454958 6.376948 4.040903 47 H 5.372879 6.965433 8.864078 7.541835 5.154599 48 H 6.703389 8.112802 9.924997 8.087702 5.702589 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987244 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494982 6.393855 6.057146 4.767436 4.407279 47 H 4.896820 6.873351 5.984929 4.911370 4.822660 48 H 3.556677 5.131638 4.543201 4.416432 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495651500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000006 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2797 367. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 0.000000065 -0.000000060 2 9 0.000000198 0.000000715 0.000000368 3 9 0.000000107 0.000000789 0.000000186 4 8 -0.000000026 0.000000164 -0.000000008 5 7 0.000000244 -0.000000064 0.000000554 6 7 0.000000140 -0.000000206 0.000000384 7 7 0.000000446 -0.000000028 0.000000749 8 7 0.000000018 -0.000000264 -0.000000058 9 7 -0.000000356 -0.000001495 -0.000000681 10 6 0.000000307 -0.000000291 0.000000625 11 6 0.000000237 0.000000071 0.000000658 12 6 0.000000237 0.000000208 0.000000289 13 6 0.000000080 0.000000222 0.000000155 14 6 -0.000000010 0.000000362 -0.000000100 15 6 -0.000000128 0.000000534 -0.000000249 16 6 -0.000000169 0.000000084 -0.000000089 17 6 -0.000000039 -0.000000291 -0.000000325 18 6 -0.000000138 -0.000000225 -0.000000293 19 6 -0.000000460 -0.000001245 -0.000000739 20 6 -0.000000243 -0.000000527 -0.000000429 21 6 -0.000000232 -0.000000788 -0.000000454 22 6 -0.000000337 -0.000001002 -0.000000445 23 6 -0.000000265 -0.000001049 -0.000000528 24 6 -0.000000279 -0.000000815 -0.000000580 25 6 -0.000000342 -0.000000520 -0.000000460 26 6 0.000000146 0.000000486 0.000000233 27 6 0.000000117 0.000000521 0.000000131 28 6 0.000000117 0.000000819 0.000000157 29 6 0.000000225 0.000000942 0.000000398 30 6 0.000000252 0.000000931 0.000000413 31 6 0.000000163 0.000000744 0.000000265 32 1 0.000000313 -0.000000458 0.000000619 33 1 0.000000365 0.000000320 0.000000743 34 1 -0.000000014 -0.000000059 -0.000000146 35 1 0.000000053 0.000000459 0.000000078 36 1 -0.000000162 -0.000000321 -0.000000322 37 1 -0.000000173 -0.000000796 -0.000000324 38 1 -0.000000298 -0.000001190 -0.000000496 39 1 -0.000000333 -0.000000800 -0.000000616 40 1 -0.000000225 -0.000000388 -0.000000426 41 1 0.000000041 0.000000371 0.000000060 42 1 0.000000249 0.000001141 0.000000421 43 1 0.000000312 0.000001080 0.000000514 44 1 0.000000235 0.000000206 0.000000502 45 1 0.000000151 -0.000000056 0.000000272 46 1 -0.000000146 0.000000391 -0.000000353 47 1 -0.000000170 0.000000546 -0.000000379 48 1 -0.000000081 0.000000705 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000040 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 9.09D-13 DEPred=-5.87D-12 R=-1.55D-01 Trust test=-1.55D-01 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.56348120D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 0.00000 0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 -0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 -0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 -0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 0.00000 0.00000 0.00000 0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26631 0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 -0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11473 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D11 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438 D12 -3.11257 0.00000 0.00000 0.00000 0.00000 -3.11257 D13 0.03929 0.00000 0.00000 0.00000 0.00000 0.03929 D14 -1.56633 0.00000 0.00000 0.00001 0.00001 -1.56632 D15 2.57043 0.00000 0.00000 0.00000 0.00000 2.57044 D16 0.53113 0.00000 0.00000 0.00000 0.00000 0.53113 D17 1.54005 0.00000 0.00000 0.00000 0.00000 1.54006 D18 -0.60637 -0.00000 0.00000 0.00000 0.00000 -0.60637 D19 -2.64567 -0.00000 0.00000 0.00000 0.00000 -2.64567 D20 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D21 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D22 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D25 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D26 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D27 -3.12401 -0.00000 0.00000 -0.00000 -0.00000 -3.12401 D28 0.01368 0.00000 0.00000 0.00000 0.00000 0.01368 D29 3.14088 0.00000 0.00000 0.00000 0.00000 3.14089 D30 0.91814 -0.00000 0.00000 0.00000 0.00000 0.91814 D31 3.03379 -0.00000 0.00000 0.00000 0.00000 3.03379 D32 -1.13545 0.00000 0.00000 0.00000 0.00000 -1.13545 D33 3.04830 -0.00000 0.00000 0.00000 0.00000 3.04831 D34 -1.11923 -0.00000 0.00000 0.00000 0.00000 -1.11923 D35 0.99471 0.00000 0.00000 0.00001 0.00001 0.99472 D36 -1.14767 -0.00000 0.00000 0.00000 0.00000 -1.14767 D37 0.96798 0.00000 0.00000 0.00000 0.00000 0.96798 D38 3.08192 0.00000 0.00000 0.00000 0.00000 3.08193 D39 -1.05376 0.00000 0.00000 0.00000 0.00000 -1.05376 D40 1.07600 0.00000 0.00000 0.00000 0.00000 1.07600 D41 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D42 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D43 -1.03499 0.00000 0.00000 0.00000 0.00000 -1.03499 D44 1.02890 0.00000 0.00000 0.00000 0.00000 1.02890 D45 1.01135 -0.00000 0.00000 -0.00000 -0.00000 1.01135 D46 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D47 -1.07818 -0.00000 0.00000 -0.00000 -0.00000 -1.07818 D48 -0.01314 0.00000 0.00000 0.00000 0.00000 -0.01314 D49 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14036 D50 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 D51 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D52 -2.11130 0.00000 0.00000 0.00000 0.00000 -2.11129 D53 1.04466 0.00000 0.00000 0.00000 0.00000 1.04467 D54 1.00673 -0.00000 0.00000 -0.00000 -0.00000 1.00673 D55 3.10211 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09018 0.00000 0.00000 -0.00000 -0.00000 -1.09018 D57 -1.13313 -0.00000 0.00000 -0.00000 -0.00000 -1.13313 D58 0.96225 -0.00000 0.00000 -0.00000 -0.00000 0.96225 D59 3.05314 -0.00000 0.00000 -0.00000 -0.00000 3.05314 D60 3.08550 0.00000 0.00000 -0.00000 -0.00000 3.08550 D61 -1.10231 0.00000 0.00000 -0.00000 -0.00000 -1.10231 D62 0.98858 0.00000 0.00000 -0.00000 -0.00000 0.98858 D63 2.36132 0.00000 0.00000 0.00001 0.00001 2.36133 D64 -0.80829 0.00000 0.00000 0.00001 0.00001 -0.80828 D65 -1.77117 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34240 0.00000 0.00000 0.00001 0.00001 1.34241 D67 0.30102 0.00000 0.00000 0.00001 0.00001 0.30103 D68 -2.86859 0.00000 0.00000 0.00001 0.00001 -2.86858 D69 -0.01285 -0.00000 0.00000 -0.00000 -0.00000 -0.01285 D70 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D71 3.10316 0.00000 0.00000 0.00000 0.00000 3.10316 D72 -0.02292 -0.00000 0.00000 0.00000 0.00000 -0.02292 D73 2.86902 0.00000 0.00000 0.00001 0.00001 2.86904 D74 -0.27416 0.00000 0.00000 0.00001 0.00001 -0.27415 D75 -0.28888 0.00000 0.00000 0.00001 0.00001 -0.28887 D76 2.85112 0.00000 0.00000 0.00001 0.00001 2.85113 D77 3.12941 0.00000 0.00000 0.00000 0.00000 3.12941 D78 -0.03135 0.00000 0.00000 0.00000 0.00000 -0.03135 D79 -0.01061 0.00000 0.00000 0.00000 0.00000 -0.01061 D80 3.11181 0.00000 0.00000 0.00000 0.00000 3.11182 D81 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D82 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D83 0.00749 -0.00000 0.00000 -0.00000 -0.00000 0.00749 D84 3.14088 0.00000 0.00000 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0.01256 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -0.01117 0.00000 0.00000 -0.00000 -0.00000 -0.01117 D106 3.12823 -0.00000 0.00000 -0.00000 -0.00000 3.12823 D107 -3.13885 0.00000 0.00000 -0.00000 -0.00000 -3.13885 D108 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D109 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D110 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D111 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D112 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D113 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D114 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D115 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D116 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D117 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D120 0.00115 -0.00000 0.00000 0.00000 0.00000 0.00115 D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.666394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964721 7.977462 6.695196 2 9 0 -2.003127 10.812774 2.790486 3 9 0 2.382337 9.359616 -0.049469 4 8 0 1.084525 8.430851 4.470816 5 7 0 1.112614 11.208232 5.094553 6 7 0 2.114124 10.936095 5.958482 7 7 0 2.699036 12.629218 4.575609 8 7 0 -0.487530 7.380558 6.491536 9 7 0 3.764027 4.202911 11.977355 10 6 0 3.038412 11.812926 5.606696 11 6 0 1.479357 12.215162 4.279704 12 6 0 -0.110888 10.438685 5.110348 13 6 0 -0.054233 9.196518 4.177880 14 6 0 -1.351269 8.341294 4.376552 15 6 0 -1.364433 7.115303 3.453920 16 6 0 -1.472846 7.893718 5.807506 17 6 0 -2.182969 7.278224 8.052156 18 6 0 -0.862870 7.032148 7.771470 19 6 0 2.980639 4.685585 11.266069 20 6 0 0.124825 6.437176 8.682565 21 6 0 -0.109515 6.367901 10.064135 22 6 0 0.820634 5.792460 10.914127 23 6 0 2.016765 5.277914 10.392551 24 6 0 2.266459 5.349261 9.015130 25 6 0 1.326684 5.924082 8.173674 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968385 28 6 0 1.294978 9.718862 0.653794 29 6 0 0.327567 10.500708 0.041346 30 6 0 -0.791196 10.863463 0.784798 31 6 0 -0.900686 10.436258 2.098350 32 1 0 3.989777 11.868469 6.118715 33 1 0 0.834738 12.611517 3.507630 34 1 0 0.911036 7.992840 5.326937 35 1 0 -2.211547 8.973727 4.140462 36 1 0 -2.733155 7.070298 8.958602 37 1 0 -1.019386 6.782808 10.485357 38 1 0 0.631891 5.746176 11.981246 39 1 0 3.191849 4.952015 8.611901 40 1 0 1.515547 5.972963 7.107178 41 1 0 1.958834 8.682242 2.414587 42 1 0 0.449152 10.815772 -0.988876 43 1 0 -1.580374 11.473015 0.358546 44 1 0 -0.939874 11.090004 4.828560 45 1 0 -0.258180 10.114521 6.141991 46 1 0 -0.481614 6.497545 3.633671 47 1 0 -2.257027 6.511270 3.636144 48 1 0 -1.367286 7.422575 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793736 0.000000 5 N 5.442847 3.895247 5.611644 2.846696 0.000000 6 N 5.923759 5.196457 6.217130 3.090222 1.350354 7 N 7.629523 5.347566 5.672913 4.499323 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702320 13.158464 9.022380 10.172388 10 C 7.206470 5.860756 6.200110 4.067717 2.082461 11 C 6.598677 4.038831 5.264148 3.809649 1.346250 12 C 4.088242 3.016997 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882003 1.403149 2.499763 14 C 2.848107 3.008112 5.879324 2.439262 3.847802 15 C 3.716195 3.810428 5.599014 2.960091 5.057618 16 C 1.738015 4.231370 7.163480 2.935200 4.263673 17 C 1.715054 6.341180 9.529457 4.983077 5.920578 18 C 2.543572 6.356376 8.781547 4.079587 5.339297 19 C 8.190032 11.585157 12.257485 7.987348 9.171807 20 C 3.983391 7.641376 9.480794 4.757583 6.050829 21 C 4.700281 8.732047 10.837190 6.080026 7.044086 22 C 6.074744 9.958450 11.634602 6.967568 7.955079 23 C 6.765589 10.226710 11.217385 6.773258 8.003433 24 C 6.297204 9.318022 9.912786 5.616400 7.143516 25 C 4.981808 7.997853 8.974262 4.478134 6.119563 26 C 5.266009 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927194 2.343956 3.609552 4.798193 4.724124 31 C 5.606863 1.355061 4.068234 3.686640 3.691416 32 H 7.989825 6.935885 6.850161 4.793044 3.124562 33 H 6.787557 3.435586 5.061905 4.297451 2.136527 34 H 4.110213 4.783091 5.739212 0.977188 3.230075 35 H 2.843674 2.290845 6.229623 3.356775 4.117444 36 H 2.449403 7.251532 10.609174 6.046983 6.844217 37 H 4.424573 8.741820 11.366364 6.581579 7.293186 38 H 6.771749 10.820527 12.683026 7.988674 8.802937 39 H 7.122530 9.758337 9.752005 5.804455 7.472296 40 H 4.925499 7.378256 7.964819 3.630068 5.623260 41 H 6.562143 4.514155 2.590321 2.248487 3.778748 42 H 8.874429 4.505248 2.596166 5.991643 6.132073 43 H 7.368069 2.555185 4.509546 5.767774 5.454544 44 H 4.155990 2.315407 6.150325 3.361141 2.073026 45 H 3.492623 3.842523 6.773211 2.725881 2.042647 46 H 4.210571 4.652652 5.473499 2.625125 5.183272 47 H 3.465307 4.391189 6.574231 3.943024 5.961785 48 H 4.611166 3.470750 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437859 6.432216 0.000000 9 N 9.180674 11.265997 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951088 0.000000 11 C 2.203915 1.321597 5.668707 11.343268 2.086470 12 C 2.432576 3.602784 3.376638 10.052643 3.471741 13 C 3.301279 4.418382 2.972955 10.017336 4.295527 14 C 4.609170 5.901769 2.478350 10.053093 5.730164 15 C 5.742094 6.940693 3.172763 10.364945 6.788751 16 C 4.705869 6.430173 1.304637 8.894602 5.979294 17 C 6.019012 8.034518 2.306626 7.760896 7.335299 18 C 5.233567 7.363958 1.378587 6.863107 6.539272 19 C 8.245617 10.389555 6.487468 1.163013 9.101144 20 C 5.623008 7.863525 2.462835 5.393642 6.844607 21 C 6.532179 8.787261 3.732538 4.832382 7.708859 22 C 7.258686 9.510335 4.877772 3.510083 8.326667 23 C 7.189260 9.399147 5.090238 2.592327 8.164223 24 C 6.370166 8.537812 4.251958 3.511639 7.347944 25 C 5.536011 7.732287 2.870937 4.834363 6.648148 26 C 4.037249 4.386129 4.430074 11.353615 4.670797 27 C 4.414880 4.498181 5.186818 11.521172 4.799496 28 C 5.503851 5.081554 6.536377 12.835301 5.652955 29 C 6.196277 5.542018 7.211426 13.926228 6.328010 30 C 5.934068 5.447004 6.692510 13.798056 6.230415 31 C 4.923367 4.889160 5.367316 12.578112 5.451624 32 H 2.100731 2.150797 6.350324 9.650669 1.081825 33 H 3.232730 2.148603 6.165632 12.289086 3.146427 34 H 3.241763 5.025678 1.920199 8.168915 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887759 8.923055 3.350449 7.716745 8.187720 37 H 6.896469 9.106717 4.073179 5.635865 8.097477 38 H 8.087396 10.319536 5.836200 3.491699 9.123140 39 H 6.634104 8.687575 4.891993 3.494971 7.491789 40 H 5.129374 7.219087 2.524412 5.648661 6.218981 41 H 4.202757 4.560322 4.929563 10.713061 4.599590 42 H 7.145096 6.270093 8.284602 14.927876 7.155428 43 H 6.730296 6.118314 7.453595 14.711008 6.999414 44 H 3.259957 3.959145 4.090244 10.984717 4.117629 45 H 2.517238 4.185974 2.765744 9.229126 3.746817 46 H 5.642990 6.971456 2.991176 9.638873 6.673581 47 H 6.639224 7.929340 3.469877 10.543122 7.748051 48 H 6.090165 6.953727 4.180073 11.327875 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212308 4.789182 4.818857 3.915598 4.673363 18 C 6.673986 4.387657 4.272268 3.671221 4.347380 19 C 10.380640 8.974887 8.933162 8.921607 9.263522 20 C 7.389524 5.369206 5.285661 4.934194 5.478729 21 C 8.377030 6.411809 6.530860 6.146937 6.769666 22 C 9.257462 7.492596 7.598028 7.345312 7.885374 23 C 9.261810 7.685189 7.633257 7.544547 7.934299 24 C 8.377612 6.841150 6.601968 6.599744 6.872360 25 C 7.400270 5.642005 5.346226 5.237602 5.562121 26 C 3.316565 2.517995 1.524988 2.537874 2.998597 27 C 3.738422 3.586335 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809514 4.770664 4.657433 29 C 4.714832 5.088307 4.354032 5.125970 5.096027 30 C 4.381423 4.399277 3.851600 4.424445 4.636972 31 C 3.686111 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639455 33 H 1.081077 2.860789 3.591897 4.875291 5.920102 34 H 4.387219 2.659586 1.923777 2.478442 3.075064 35 H 4.914170 2.738531 2.169110 1.093521 2.154688 36 H 8.130619 5.747292 5.878157 4.951790 5.672473 37 H 8.617675 6.563652 6.822154 6.313202 7.047745 38 H 10.093550 8.353479 8.559682 8.276409 8.864261 39 H 8.628666 7.298801 6.943586 7.075685 7.214173 40 H 6.852808 5.155123 4.629935 4.613453 4.790148 41 H 4.023690 3.825699 2.725091 3.862943 3.818325 42 H 5.547752 6.136479 5.437900 6.176761 6.059785 43 H 5.028738 5.080241 4.700942 5.099464 5.349544 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176700 46 H 6.078973 4.224997 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979374 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429314 2.801317 24 C 5.544864 4.944252 3.764505 2.453007 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297913 6.766871 27 C 4.873189 7.238630 6.555015 10.530684 7.372201 28 C 6.128029 8.531622 7.907973 11.865737 8.752136 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222254 7.968544 12.737737 9.099771 31 C 4.533179 6.860410 6.616168 11.497043 7.771500 32 H 6.762821 7.931667 7.047679 8.894237 7.142138 33 H 5.733411 7.629108 7.224372 11.296843 8.087423 34 H 2.433857 4.184538 3.169449 7.105947 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607472 2.940252 37 H 4.829290 2.742231 2.729808 4.583454 2.163039 38 H 6.867090 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408421 40 H 3.782716 4.034316 2.687010 4.593496 2.152080 41 H 4.889795 7.134983 6.275430 9.765557 6.905901 42 H 7.643512 10.058955 9.632283 13.934536 10.621397 43 H 6.520283 8.783566 8.671075 13.632538 9.877078 44 H 3.385061 5.144562 5.013266 9.890830 6.134798 45 H 2.553284 3.924044 3.538626 8.137535 4.485987 46 H 2.767200 4.798653 4.189574 8.574607 5.085543 47 H 2.690895 4.482730 4.394987 9.433028 5.580778 48 H 3.436289 5.707284 5.403942 10.242495 6.526975 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081596 9.037359 7.929036 6.717921 27 C 8.704112 9.612664 9.368722 8.147022 7.061722 28 C 10.087421 10.996184 10.727832 9.484151 8.423179 29 C 10.850228 11.858671 11.716587 10.527369 9.385014 30 C 10.333483 11.441869 11.462631 10.367933 9.136650 31 C 8.979489 10.111663 10.193812 9.151513 7.888629 32 H 7.913709 8.364051 8.099004 7.338877 6.830129 33 H 9.102863 10.067569 10.128230 9.226198 8.169196 34 H 5.111066 6.005542 5.852683 4.735868 3.543505 35 H 6.804320 8.074473 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287845 4.290945 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255291 9.049228 8.674141 7.400714 6.416708 42 H 11.927478 12.924904 12.753907 11.544067 10.423579 43 H 11.064542 12.225131 12.328825 11.279846 10.015880 44 H 7.099225 8.258177 8.572053 7.795131 6.558492 45 H 5.426093 6.528196 6.829012 6.110355 4.919279 46 H 6.442525 7.429538 7.308341 6.150655 4.920409 47 H 6.778749 7.934590 8.089221 7.123600 5.811794 48 H 7.832752 8.935565 8.935741 7.822564 6.540415 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633947 6.461278 7.226131 7.233146 33 H 3.159579 3.675732 4.089457 4.089971 3.621211 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057818 4.104751 36 H 7.302340 8.314801 9.602633 10.032606 9.217937 37 H 8.342175 9.147964 10.518380 11.167561 10.526379 38 H 10.059767 10.636398 12.022192 12.855326 12.392427 39 H 8.152415 8.185663 9.468496 10.604080 10.586473 40 H 5.899040 6.126381 7.465023 8.475716 8.319287 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987093 4.052831 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324067 3.654136 4.734219 5.439200 5.222371 47 H 4.008190 4.727354 5.639130 5.959724 5.405591 48 H 2.666692 3.192151 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119218 4.162229 0.000000 34 H 4.435809 5.012591 4.964663 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858160 8.734141 8.552664 5.226872 5.206687 37 H 9.148971 8.367989 9.279025 5.639149 6.817556 38 H 11.046144 9.117409 10.907622 7.028887 8.943161 39 H 9.447334 7.395269 9.501449 5.023914 8.084839 40 H 7.130746 6.469611 7.582259 2.759455 5.630028 41 H 3.369485 5.291251 4.230548 3.170953 4.522796 42 H 3.390732 8.010121 4.857154 6.933382 6.064863 43 H 2.136296 8.022625 4.128642 6.557717 4.576867 44 H 2.807662 5.154801 2.684978 3.642344 2.563057 45 H 4.106989 4.595870 3.790688 2.555956 3.020459 46 H 4.248093 7.417251 6.255344 2.653777 3.062839 47 H 4.428318 8.595656 6.840215 3.884643 2.513981 48 H 3.064999 7.890089 5.743618 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313144 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301824 4.959450 4.305411 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809936 10.094664 7.337685 5.436645 42 H 11.095403 12.250691 13.926890 11.579333 9.494003 43 H 9.730045 11.174303 13.144503 11.550560 9.240094 44 H 6.035821 7.110387 9.065752 8.310217 6.115987 45 H 4.829709 5.526715 7.346535 6.682412 4.607624 46 H 5.809678 6.878675 8.454967 6.376972 4.040927 47 H 5.372874 6.965430 8.864082 7.541862 5.154626 48 H 6.703386 8.112803 9.925002 8.087720 5.702605 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531883 0.000000 45 H 4.567287 7.200093 6.086208 1.772392 0.000000 46 H 3.494976 6.393853 6.057147 4.767436 4.407279 47 H 4.896815 6.873350 5.984933 4.911370 4.822663 48 H 3.556672 5.131637 4.543203 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296765 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499533461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000006 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3522. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3522. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3117 1482. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 0.000000083 -0.000000181 2 9 0.000000248 0.000000654 0.000000414 3 9 0.000000121 0.000000811 0.000000140 4 8 0.000000024 0.000000056 -0.000000016 5 7 0.000000241 0.000000055 0.000000415 6 7 0.000000281 -0.000000286 0.000000499 7 7 0.000000299 -0.000000074 0.000000747 8 7 -0.000000243 0.000000040 -0.000000348 9 7 -0.000000533 -0.000001423 -0.000000837 10 6 0.000000277 -0.000000247 0.000000591 11 6 0.000000431 0.000000144 0.000000677 12 6 0.000000109 -0.000000002 0.000000387 13 6 0.000000058 0.000000308 0.000000080 14 6 -0.000000007 0.000000325 0.000000010 15 6 -0.000000094 0.000000484 -0.000000276 16 6 0.000000059 0.000000108 -0.000000158 17 6 -0.000000207 -0.000000190 -0.000000156 18 6 -0.000000150 -0.000000389 -0.000000258 19 6 -0.000000135 -0.000001402 -0.000000439 20 6 -0.000000181 -0.000000584 -0.000000318 21 6 -0.000000232 -0.000000762 -0.000000361 22 6 -0.000000338 -0.000000980 -0.000000489 23 6 -0.000000428 -0.000000982 -0.000000647 24 6 -0.000000328 -0.000000783 -0.000000652 25 6 -0.000000194 -0.000000606 -0.000000463 26 6 0.000000094 0.000000536 0.000000165 27 6 0.000000068 0.000000573 0.000000157 28 6 0.000000164 0.000000724 0.000000284 29 6 0.000000204 0.000000993 0.000000306 30 6 0.000000230 0.000000937 0.000000406 31 6 0.000000225 0.000000675 0.000000401 32 1 0.000000274 -0.000000426 0.000000627 33 1 0.000000391 0.000000288 0.000000722 34 1 -0.000000078 0.000000002 -0.000000035 35 1 0.000000045 0.000000465 0.000000046 36 1 -0.000000145 -0.000000380 -0.000000242 37 1 -0.000000199 -0.000000761 -0.000000315 38 1 -0.000000282 -0.000001197 -0.000000465 39 1 -0.000000322 -0.000000844 -0.000000613 40 1 -0.000000248 -0.000000412 -0.000000458 41 1 0.000000031 0.000000426 0.000000020 42 1 0.000000251 0.000001139 0.000000398 43 1 0.000000285 0.000001081 0.000000511 44 1 0.000000231 0.000000246 0.000000396 45 1 0.000000123 -0.000000081 0.000000287 46 1 -0.000000189 0.000000406 -0.000000381 47 1 -0.000000163 0.000000565 -0.000000375 48 1 -0.000000072 0.000000688 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001423 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000041 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -3.09D-11 DEPred=-5.67D-12 R= 5.46D+00 Trust test= 5.46D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.53773640D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 0.00000 0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A41 2.15887 -0.00000 0.00000 -0.00000 -0.00000 2.15887 A42 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A43 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A44 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A47 2.20497 0.00000 0.00000 -0.00000 -0.00000 2.20497 A48 2.11558 -0.00000 0.00000 0.00000 0.00000 2.11558 A49 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A50 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 A51 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A52 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A53 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 A54 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A57 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A58 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.08254 -0.00000 0.00000 -0.00000 -0.00000 2.08254 A79 2.11959 0.00000 0.00000 0.00000 0.00000 2.11959 A80 2.08106 0.00000 0.00000 -0.00000 -0.00000 2.08106 A81 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A82 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 A83 2.14775 0.00000 0.00000 0.00000 0.00000 2.14775 A84 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 A85 3.14262 0.00000 0.00000 0.00000 0.00000 3.14262 D1 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D5 1.26630 -0.00000 0.00000 0.00000 0.00000 1.26631 D6 -0.83813 0.00000 0.00000 0.00000 0.00000 -0.83813 D7 -2.93648 -0.00000 0.00000 0.00000 0.00000 -2.93648 D8 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D9 3.11473 0.00000 0.00000 0.00000 0.00000 3.11473 D10 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D11 -3.13438 -0.00000 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-0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.456960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964713 7.977477 6.695202 2 9 0 -2.003132 10.812762 2.790478 3 9 0 2.382345 9.359623 -0.049466 4 8 0 1.084529 8.430861 4.470822 5 7 0 1.112606 11.208242 5.094552 6 7 0 2.114110 10.936114 5.958491 7 7 0 2.699027 12.629230 4.575612 8 7 0 -0.487526 7.380560 6.491537 9 7 0 3.764018 4.202876 11.977346 10 6 0 3.038397 11.812946 5.606707 11 6 0 1.479352 12.215168 4.279699 12 6 0 -0.110894 10.438693 5.110343 13 6 0 -0.054231 9.196522 4.177880 14 6 0 -1.351265 8.341294 4.376553 15 6 0 -1.364422 7.115300 3.453926 16 6 0 -1.472841 7.893723 5.807508 17 6 0 -2.182962 7.278239 8.052162 18 6 0 -0.862865 7.032155 7.771473 19 6 0 2.980633 4.685559 11.266062 20 6 0 0.124827 6.437176 8.682566 21 6 0 -0.109503 6.367916 10.064139 22 6 0 0.820643 5.792467 10.914128 23 6 0 2.016762 5.277898 10.392547 24 6 0 2.266447 5.349230 9.015123 25 6 0 1.326675 5.924059 8.173669 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183174 9.291834 1.968387 28 6 0 1.294982 9.718863 0.653795 29 6 0 0.327567 10.500702 0.041343 30 6 0 -0.791199 10.863452 0.784792 31 6 0 -0.900689 10.436250 2.098345 32 1 0 3.989758 11.868497 6.118733 33 1 0 0.834739 12.611515 3.507617 34 1 0 0.911038 7.992851 5.326943 35 1 0 -2.211545 8.973722 4.140459 36 1 0 -2.733146 7.070316 8.958610 37 1 0 -1.019364 6.782842 10.485363 38 1 0 0.631908 5.746195 11.981249 39 1 0 3.191828 4.951965 8.611891 40 1 0 1.515530 5.972929 7.107172 41 1 0 1.958842 8.682254 2.414591 42 1 0 0.449152 10.815762 -0.988881 43 1 0 -1.580380 11.472997 0.358537 44 1 0 -0.939880 11.090008 4.828547 45 1 0 -0.258192 10.114532 6.141986 46 1 0 -0.481602 6.497544 3.633681 47 1 0 -2.257015 6.511264 3.636150 48 1 0 -1.367274 7.422567 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920401 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642175 4.246252 4.793738 0.000000 5 N 5.442835 3.895251 5.611644 2.846695 0.000000 6 N 5.923743 5.196461 6.217139 3.090225 1.350354 7 N 7.629510 5.347575 5.672915 4.499321 2.192085 8 N 2.556217 5.270191 7.411988 2.767270 4.377573 9 N 9.350106 12.702328 13.158467 9.022384 10.172413 10 C 7.206454 5.860762 6.200121 4.067719 2.082461 11 C 6.598667 4.038839 5.264143 3.809645 1.346250 12 C 4.088232 3.016996 5.831318 2.422687 1.445479 13 C 4.036568 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716202 3.810425 5.599018 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935198 4.263670 17 C 1.715054 6.341176 9.529458 4.983075 5.920570 18 C 2.543572 6.356375 8.781548 4.079586 5.339297 19 C 8.190032 11.585165 12.257488 7.987352 9.171830 20 C 3.983391 7.641378 9.480795 4.757583 6.050837 21 C 4.700282 8.732046 10.837187 6.080020 7.044082 22 C 6.074745 9.958451 11.634600 6.967565 7.955082 23 C 6.765588 10.226716 11.217386 6.773261 8.003451 24 C 6.297202 9.318030 9.912792 5.616409 7.143546 25 C 4.981807 7.997861 8.974268 4.478144 6.119590 26 C 5.266006 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033973 4.687412 29 C 7.840894 3.617635 2.352110 4.947476 5.162540 30 C 6.927190 2.343956 3.609552 4.798194 4.724128 31 C 5.606858 1.355061 4.068234 3.686641 3.691420 32 H 7.989807 6.935892 6.850176 4.793048 3.124562 33 H 6.787551 3.435596 5.061890 4.297444 2.136527 34 H 4.110209 4.783089 5.739215 0.977188 3.230074 35 H 2.843673 2.290841 6.229624 3.356775 4.117444 36 H 2.449404 7.251529 10.609175 6.046980 6.844208 37 H 4.424575 8.741814 11.366356 6.581569 7.293169 38 H 6.771750 10.820527 12.683020 7.988668 8.802933 39 H 7.122529 9.758350 9.752016 5.804470 7.472338 40 H 4.925496 7.378266 7.964831 3.630088 5.623299 41 H 6.562144 4.514155 2.590321 2.248489 3.778746 42 H 8.874428 4.505248 2.596165 5.991645 6.132076 43 H 7.368064 2.555185 4.509546 5.767775 5.454549 44 H 4.155983 2.315404 6.150320 3.361140 2.073026 45 H 3.492608 3.842519 6.773212 2.725883 2.042647 46 H 4.210576 4.652649 5.473505 2.625126 5.183273 47 H 3.465317 4.391184 6.574235 3.943025 5.961785 48 H 4.611172 3.470747 4.882392 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432218 0.000000 9 N 9.180703 11.266025 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951117 0.000000 11 C 2.203915 1.321597 5.668710 11.343293 2.086470 12 C 2.432577 3.602784 3.376644 10.052665 3.471741 13 C 3.301282 4.418383 2.972957 10.017345 4.295529 14 C 4.609170 5.901770 2.478349 10.053093 5.730164 15 C 5.742096 6.940694 3.172758 10.364931 6.788753 16 C 4.705865 6.430169 1.304637 8.894602 5.979290 17 C 6.018999 8.034509 2.306626 7.760895 7.335286 18 C 5.233563 7.363956 1.378587 6.863107 6.539268 19 C 8.245642 10.389579 6.487468 1.163013 9.101170 20 C 5.623013 7.863530 2.462835 5.393642 6.844611 21 C 6.532169 8.787253 3.732537 4.832383 7.708847 22 C 7.258685 9.510334 4.877772 3.510084 8.326663 23 C 7.189279 9.399165 5.090238 2.592328 8.164242 24 C 6.370202 8.537844 4.251959 3.511639 7.347981 25 C 5.536043 7.732314 2.870938 4.834363 6.648179 26 C 4.037255 4.386133 4.430075 11.353621 4.670803 27 C 4.414887 4.498182 5.186820 11.521176 4.799503 28 C 5.503860 5.081558 6.536378 12.835305 5.652966 29 C 6.196286 5.542026 7.211426 13.926233 6.328022 30 C 5.934077 5.447015 6.692510 13.798063 6.230427 31 C 4.923373 4.889168 5.367316 12.578120 5.451632 32 H 2.100731 2.150797 6.350326 9.650701 1.081825 33 H 3.232730 2.148603 6.165635 12.289109 3.146427 34 H 3.241764 5.025676 1.920198 8.168920 4.381444 35 H 5.086012 6.137248 3.322345 10.949206 6.145972 36 H 6.887743 8.923043 3.350449 7.716743 8.187705 37 H 6.896442 9.106693 4.073177 5.635866 8.097448 38 H 8.087386 10.319526 5.836199 3.491699 9.123128 39 H 6.634157 8.687623 4.891995 3.494971 7.491844 40 H 5.129423 7.219128 2.524414 5.648662 6.219029 41 H 4.202763 4.560319 4.929565 10.713065 4.599595 42 H 7.145106 6.270102 8.284602 14.927881 7.155442 43 H 6.730304 6.118327 7.453594 14.711016 6.999426 44 H 3.259956 3.959145 4.090253 10.984742 4.117629 45 H 2.517238 4.185974 2.765752 9.229153 3.746816 46 H 5.642993 6.971456 2.991169 9.638856 6.673584 47 H 6.639225 7.929341 3.469871 10.543104 7.748052 48 H 6.090168 6.953730 4.180069 11.327861 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544808 1.566264 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452021 2.969479 2.522980 1.504239 2.481340 17 C 7.212302 4.789179 4.818855 3.915599 4.673365 18 C 6.673987 4.387661 4.272269 3.671221 4.347377 19 C 10.380662 8.974907 8.933169 8.921607 9.263510 20 C 7.389531 5.369215 5.285664 4.934193 5.478723 21 C 8.377026 6.411810 6.530858 6.146936 6.769662 22 C 9.257464 7.492602 7.598028 7.345311 7.885367 23 C 9.261827 7.685206 7.633263 7.544547 7.934287 24 C 8.377641 6.841176 6.601979 6.599744 6.872345 25 C 7.400295 5.642028 5.346237 5.237602 5.562107 26 C 3.316566 2.517995 1.524987 2.537874 2.998597 27 C 3.738418 3.586334 2.534190 3.623006 3.665293 28 C 4.405986 4.728157 3.809514 4.770665 4.657435 29 C 4.714835 5.088306 4.354032 5.125969 5.096027 30 C 4.381428 4.399276 3.851600 4.424443 4.636971 31 C 3.686116 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221131 6.633467 7.639459 33 H 1.081077 2.860789 3.591894 4.875290 5.920100 34 H 4.387216 2.659587 1.923777 2.478441 3.075063 35 H 4.914172 2.738530 2.169111 1.093521 2.154688 36 H 8.130612 5.747288 5.878155 4.951790 5.672475 37 H 8.617658 6.563643 6.822146 6.313200 7.047745 38 H 10.093546 8.353481 8.559680 8.276408 8.864256 39 H 8.628707 7.298834 6.943602 7.075685 7.214155 40 H 6.852844 5.155155 4.629952 4.613453 4.790130 41 H 4.023682 3.825698 2.725092 3.862946 3.818330 42 H 5.547754 6.136479 5.437900 6.176760 6.059786 43 H 5.028747 5.080240 4.700942 5.099462 5.349542 44 H 2.723951 1.091256 2.189299 2.815842 4.227071 45 H 3.301492 1.091359 2.177626 2.730557 4.176699 46 H 6.078972 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712088 3.515158 2.172001 1.093063 48 H 5.880956 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486709 3.719187 1.402392 26 C 3.865349 6.248256 5.758514 10.297919 6.766873 27 C 4.873190 7.238630 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579245 8.992233 8.555867 12.917003 9.551130 30 C 5.874657 8.222252 7.968543 12.737743 9.099772 31 C 4.533177 6.860408 6.616168 11.497049 7.771502 32 H 6.762816 7.931651 7.047674 8.894264 7.142140 33 H 5.733410 7.629106 7.224375 11.296863 8.087431 34 H 2.433855 4.184535 3.169447 7.105951 3.781330 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829289 2.742234 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883299 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275431 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934540 10.621398 43 H 6.520280 8.783563 8.671074 13.632545 9.877079 44 H 3.385063 5.144563 5.013274 9.890854 6.134811 45 H 2.553281 3.924038 3.538631 8.137561 4.486000 46 H 2.767200 4.798655 4.189569 8.574591 5.085533 47 H 2.690895 4.482734 4.394983 9.433012 5.580769 48 H 3.436289 5.707286 5.403939 10.242482 6.526968 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039558 9.081596 9.037363 7.929045 6.717929 27 C 8.704108 9.612663 9.368726 8.147030 7.061730 28 C 10.087418 10.996182 10.727834 9.484158 8.423186 29 C 10.850225 11.858670 11.716590 10.527376 9.385020 30 C 10.333481 11.441869 11.462635 10.367940 9.136657 31 C 8.979487 10.111663 10.193817 9.151521 7.888636 32 H 7.913694 8.364045 8.099024 7.338917 6.830162 33 H 9.102862 10.067573 10.128247 9.226223 8.169218 34 H 5.111060 6.005539 5.852686 4.735877 3.543516 35 H 6.804321 8.074474 8.403945 7.546635 6.171404 36 H 2.932416 4.252807 5.275469 5.287841 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874626 3.410170 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255288 9.049226 8.674143 7.400722 6.416717 42 H 11.927475 12.924903 12.753910 11.544073 10.423585 43 H 11.064540 12.225132 12.328830 11.279853 10.015886 44 H 7.099232 8.258189 8.572074 7.795158 6.558517 45 H 5.426096 6.528206 6.829034 6.110386 4.919309 46 H 6.442519 7.429528 7.308326 6.150636 4.920391 47 H 6.778746 7.934583 8.089206 7.123579 5.811774 48 H 7.832748 8.935558 8.935730 7.822550 6.540402 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641975 5.633958 6.461292 7.226146 7.233160 33 H 3.159574 3.675720 4.089445 4.089965 3.621212 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042674 5.000779 5.057817 4.104749 36 H 7.302339 8.314801 9.602633 10.032605 9.217935 37 H 8.342168 9.147956 10.518373 11.167555 10.526373 38 H 10.059765 10.636394 12.022187 12.855323 12.392426 39 H 8.152429 8.185676 9.468507 10.604092 10.586484 40 H 5.899053 6.126394 7.465035 8.475726 8.319297 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987087 4.052825 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654140 4.734223 5.439202 5.222371 47 H 4.008190 4.727357 5.639132 5.959724 5.405589 48 H 2.666692 3.192154 3.927899 4.235061 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490865 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012592 4.964658 0.000000 35 H 2.833295 7.123865 4.786844 3.481433 0.000000 36 H 7.858158 8.734122 8.552661 5.226868 5.206688 37 H 9.148965 8.367954 9.279013 5.639138 6.817555 38 H 11.046143 9.117392 10.907622 7.028881 8.943162 39 H 9.447346 7.395332 9.501483 5.023929 8.084841 40 H 7.130757 6.469663 7.582289 2.759476 5.630029 41 H 3.369485 5.291260 4.230533 3.170956 4.522798 42 H 3.390732 8.010139 4.857149 6.933383 6.064862 43 H 2.136296 8.022639 4.128648 6.557717 4.576864 44 H 2.807658 5.154800 2.684980 3.642346 2.563057 45 H 4.106987 4.595869 3.790689 2.555959 3.020455 46 H 4.248093 7.417255 6.255341 2.653775 3.062839 47 H 4.428315 8.595658 6.840214 3.884641 2.513980 48 H 3.064998 7.890095 5.743616 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313151 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301820 4.959450 4.305412 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809928 10.094659 7.337699 5.436661 42 H 11.095402 12.250684 13.926887 11.579343 9.494012 43 H 9.730043 11.174297 13.144502 11.550571 9.240102 44 H 6.035821 7.110384 9.065760 8.310251 6.116018 45 H 4.829702 5.526705 7.346540 6.682452 4.607662 46 H 5.809680 6.878673 8.454959 6.376949 4.040903 47 H 5.372878 6.965433 8.864079 7.541836 5.154599 48 H 6.703389 8.112802 9.924997 8.087703 5.702589 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987244 4.531878 0.000000 45 H 4.567290 7.200092 6.086206 1.772392 0.000000 46 H 3.494982 6.393855 6.057146 4.767436 4.407279 47 H 4.896820 6.873351 5.984929 4.911370 4.822660 48 H 3.556676 5.131638 4.543201 4.416432 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495600342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000005 0.000007 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3014 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2721 2655. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 0.000000064 -0.000000061 2 9 0.000000197 0.000000714 0.000000371 3 9 0.000000106 0.000000790 0.000000187 4 8 -0.000000028 0.000000160 -0.000000003 5 7 0.000000241 -0.000000063 0.000000552 6 7 0.000000145 -0.000000211 0.000000387 7 7 0.000000442 -0.000000032 0.000000752 8 7 0.000000018 -0.000000263 -0.000000062 9 7 -0.000000347 -0.000001501 -0.000000673 10 6 0.000000305 -0.000000285 0.000000621 11 6 0.000000247 0.000000076 0.000000656 12 6 0.000000234 0.000000203 0.000000292 13 6 0.000000081 0.000000219 0.000000155 14 6 -0.000000010 0.000000364 -0.000000101 15 6 -0.000000127 0.000000533 -0.000000252 16 6 -0.000000163 0.000000090 -0.000000094 17 6 -0.000000045 -0.000000289 -0.000000319 18 6 -0.000000144 -0.000000222 -0.000000298 19 6 -0.000000556 -0.000001186 -0.000000825 20 6 -0.000000236 -0.000000530 -0.000000423 21 6 -0.000000212 -0.000000800 -0.000000441 22 6 -0.000000261 -0.000001037 -0.000000466 23 6 -0.000000262 -0.000001050 -0.000000526 24 6 -0.000000282 -0.000000825 -0.000000492 25 6 -0.000000328 -0.000000530 -0.000000440 26 6 0.000000143 0.000000488 0.000000232 27 6 0.000000118 0.000000522 0.000000128 28 6 0.000000118 0.000000819 0.000000157 29 6 0.000000224 0.000000942 0.000000399 30 6 0.000000253 0.000000931 0.000000411 31 6 0.000000165 0.000000742 0.000000266 32 1 0.000000311 -0.000000459 0.000000619 33 1 0.000000364 0.000000319 0.000000743 34 1 -0.000000015 -0.000000054 -0.000000149 35 1 0.000000053 0.000000459 0.000000078 36 1 -0.000000164 -0.000000322 -0.000000321 37 1 -0.000000179 -0.000000793 -0.000000321 38 1 -0.000000297 -0.000001188 -0.000000512 39 1 -0.000000348 -0.000000794 -0.000000613 40 1 -0.000000225 -0.000000388 -0.000000433 41 1 0.000000041 0.000000372 0.000000060 42 1 0.000000248 0.000001142 0.000000421 43 1 0.000000312 0.000001080 0.000000514 44 1 0.000000236 0.000000207 0.000000499 45 1 0.000000150 -0.000000057 0.000000273 46 1 -0.000000146 0.000000391 -0.000000353 47 1 -0.000000170 0.000000547 -0.000000379 48 1 -0.000000081 0.000000705 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000039 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 2.36D-11 DEPred=-5.46D-12 R=-4.33D+00 Trust test=-4.33D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.40310642D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 -0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 -0.00000 -0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 -0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 -0.00000 0.00000 -0.00000 -0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.339279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964720 7.977462 6.695196 2 9 0 -2.003127 10.812774 2.790486 3 9 0 2.382337 9.359616 -0.049469 4 8 0 1.084525 8.430851 4.470816 5 7 0 1.112614 11.208232 5.094553 6 7 0 2.114124 10.936095 5.958482 7 7 0 2.699036 12.629218 4.575609 8 7 0 -0.487530 7.380558 6.491536 9 7 0 3.764027 4.202910 11.977355 10 6 0 3.038412 11.812926 5.606696 11 6 0 1.479357 12.215162 4.279704 12 6 0 -0.110888 10.438685 5.110348 13 6 0 -0.054233 9.196518 4.177880 14 6 0 -1.351269 8.341294 4.376552 15 6 0 -1.364433 7.115303 3.453920 16 6 0 -1.472846 7.893718 5.807506 17 6 0 -2.182969 7.278224 8.052156 18 6 0 -0.862870 7.032148 7.771470 19 6 0 2.980638 4.685584 11.266069 20 6 0 0.124825 6.437176 8.682565 21 6 0 -0.109515 6.367901 10.064135 22 6 0 0.820634 5.792459 10.914127 23 6 0 2.016765 5.277914 10.392551 24 6 0 2.266459 5.349261 9.015130 25 6 0 1.326684 5.924082 8.173674 26 6 0 0.066392 9.648061 2.726279 27 6 0 1.183169 9.291829 1.968385 28 6 0 1.294978 9.718862 0.653794 29 6 0 0.327567 10.500708 0.041346 30 6 0 -0.791196 10.863463 0.784798 31 6 0 -0.900686 10.436258 2.098350 32 1 0 3.989777 11.868469 6.118715 33 1 0 0.834738 12.611517 3.507630 34 1 0 0.911036 7.992840 5.326937 35 1 0 -2.211547 8.973727 4.140462 36 1 0 -2.733154 7.070298 8.958602 37 1 0 -1.019386 6.782808 10.485357 38 1 0 0.631891 5.746176 11.981247 39 1 0 3.191849 4.952015 8.611901 40 1 0 1.515547 5.972963 7.107178 41 1 0 1.958834 8.682242 2.414587 42 1 0 0.449152 10.815772 -0.988876 43 1 0 -1.580374 11.473015 0.358546 44 1 0 -0.939874 11.090004 4.828560 45 1 0 -0.258180 10.114521 6.141991 46 1 0 -0.481614 6.497545 3.633671 47 1 0 -2.257027 6.511270 3.636144 48 1 0 -1.367286 7.422575 2.405306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920408 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642178 4.246253 4.793736 0.000000 5 N 5.442847 3.895247 5.611644 2.846696 0.000000 6 N 5.923759 5.196457 6.217130 3.090222 1.350354 7 N 7.629523 5.347566 5.672913 4.499323 2.192085 8 N 2.556217 5.270191 7.411987 2.767269 4.377569 9 N 9.350106 12.702320 13.158465 9.022380 10.172389 10 C 7.206470 5.860755 6.200111 4.067717 2.082461 11 C 6.598677 4.038831 5.264148 3.809649 1.346250 12 C 4.088242 3.016997 5.831319 2.422687 1.445478 13 C 4.036572 2.887098 4.882003 1.403149 2.499763 14 C 2.848107 3.008112 5.879324 2.439262 3.847802 15 C 3.716195 3.810428 5.599014 2.960091 5.057618 16 C 1.738016 4.231370 7.163480 2.935200 4.263673 17 C 1.715054 6.341179 9.529457 4.983078 5.920578 18 C 2.543572 6.356376 8.781547 4.079587 5.339297 19 C 8.190032 11.585158 12.257485 7.987348 9.171808 20 C 3.983391 7.641376 9.480794 4.757583 6.050829 21 C 4.700281 8.732047 10.837190 6.080026 7.044086 22 C 6.074744 9.958450 11.634602 6.967568 7.955079 23 C 6.765589 10.226710 11.217385 6.773258 8.003433 24 C 6.297203 9.318022 9.912786 5.616400 7.143516 25 C 4.981808 7.997853 8.974262 4.478134 6.119563 26 C 5.266009 2.375624 3.626511 2.358306 3.022819 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162537 30 C 6.927194 2.343956 3.609552 4.798193 4.724124 31 C 5.606862 1.355061 4.068234 3.686640 3.691416 32 H 7.989825 6.935885 6.850161 4.793044 3.124562 33 H 6.787557 3.435586 5.061905 4.297451 2.136527 34 H 4.110213 4.783091 5.739212 0.977188 3.230075 35 H 2.843674 2.290845 6.229623 3.356775 4.117444 36 H 2.449403 7.251532 10.609174 6.046983 6.844217 37 H 4.424573 8.741820 11.366364 6.581579 7.293187 38 H 6.771749 10.820527 12.683026 7.988675 8.802937 39 H 7.122530 9.758337 9.752005 5.804455 7.472297 40 H 4.925499 7.378256 7.964820 3.630069 5.623261 41 H 6.562143 4.514155 2.590321 2.248487 3.778748 42 H 8.874429 4.505248 2.596166 5.991643 6.132073 43 H 7.368069 2.555185 4.509546 5.767774 5.454544 44 H 4.155990 2.315407 6.150325 3.361141 2.073026 45 H 3.492623 3.842523 6.773211 2.725881 2.042647 46 H 4.210571 4.652652 5.473500 2.625125 5.183273 47 H 3.465307 4.391189 6.574231 3.943024 5.961785 48 H 4.611166 3.470750 4.882389 3.360705 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432216 0.000000 9 N 9.180675 11.265998 7.633308 0.000000 10 C 1.321701 1.358178 5.732459 9.951088 0.000000 11 C 2.203915 1.321597 5.668708 11.343269 2.086470 12 C 2.432576 3.602784 3.376638 10.052643 3.471741 13 C 3.301279 4.418382 2.972955 10.017337 4.295527 14 C 4.609170 5.901769 2.478350 10.053093 5.730164 15 C 5.742094 6.940693 3.172763 10.364945 6.788751 16 C 4.705869 6.430173 1.304637 8.894602 5.979294 17 C 6.019012 8.034518 2.306626 7.760896 7.335299 18 C 5.233567 7.363958 1.378587 6.863107 6.539272 19 C 8.245618 10.389556 6.487468 1.163013 9.101145 20 C 5.623008 7.863525 2.462835 5.393642 6.844607 21 C 6.532179 8.787262 3.732538 4.832382 7.708859 22 C 7.258686 9.510335 4.877772 3.510083 8.326667 23 C 7.189260 9.399147 5.090238 2.592327 8.164224 24 C 6.370166 8.537812 4.251958 3.511639 7.347945 25 C 5.536011 7.732287 2.870937 4.834363 6.648148 26 C 4.037249 4.386129 4.430074 11.353615 4.670797 27 C 4.414880 4.498181 5.186818 11.521172 4.799496 28 C 5.503851 5.081554 6.536377 12.835301 5.652956 29 C 6.196277 5.542018 7.211426 13.926228 6.328010 30 C 5.934068 5.447004 6.692510 13.798056 6.230415 31 C 4.923367 4.889160 5.367316 12.578113 5.451624 32 H 2.100731 2.150797 6.350325 9.650670 1.081825 33 H 3.232730 2.148603 6.165632 12.289086 3.146427 34 H 3.241763 5.025678 1.920199 8.168916 4.381444 35 H 5.086012 6.137246 3.322344 10.949204 6.145971 36 H 6.887759 8.923055 3.350449 7.716745 8.187721 37 H 6.896469 9.106717 4.073179 5.635865 8.097478 38 H 8.087396 10.319536 5.836200 3.491699 9.123141 39 H 6.634105 8.687576 4.891993 3.494971 7.491789 40 H 5.129374 7.219087 2.524412 5.648661 6.218982 41 H 4.202757 4.560322 4.929563 10.713061 4.599591 42 H 7.145096 6.270093 8.284602 14.927876 7.155428 43 H 6.730296 6.118315 7.453595 14.711008 6.999414 44 H 3.259957 3.959145 4.090244 10.984717 4.117629 45 H 2.517238 4.185974 2.765744 9.229126 3.746817 46 H 5.642990 6.971456 2.991176 9.638873 6.673581 47 H 6.639224 7.929340 3.469877 10.543122 7.748051 48 H 6.090165 6.953727 4.180073 11.327875 6.995302 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387400 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452023 2.969481 2.522980 1.504239 2.481340 17 C 7.212308 4.789182 4.818857 3.915598 4.673363 18 C 6.673986 4.387658 4.272268 3.671221 4.347380 19 C 10.380640 8.974887 8.933162 8.921607 9.263522 20 C 7.389525 5.369206 5.285661 4.934194 5.478729 21 C 8.377030 6.411809 6.530860 6.146937 6.769666 22 C 9.257462 7.492596 7.598028 7.345312 7.885374 23 C 9.261810 7.685189 7.633257 7.544547 7.934299 24 C 8.377613 6.841150 6.601968 6.599744 6.872360 25 C 7.400271 5.642005 5.346226 5.237602 5.562121 26 C 3.316565 2.517995 1.524988 2.537874 2.998597 27 C 3.738422 3.586335 2.534189 3.623004 3.665290 28 C 4.405988 4.728158 3.809514 4.770664 4.657433 29 C 4.714833 5.088307 4.354032 5.125970 5.096027 30 C 4.381423 4.399277 3.851600 4.424445 4.636972 31 C 3.686111 3.113828 2.564739 3.127635 3.616817 32 H 3.131193 4.458311 5.221128 6.633466 7.639455 33 H 1.081077 2.860789 3.591897 4.875291 5.920102 34 H 4.387220 2.659586 1.923777 2.478442 3.075064 35 H 4.914169 2.738531 2.169110 1.093521 2.154688 36 H 8.130619 5.747292 5.878157 4.951790 5.672473 37 H 8.617675 6.563652 6.822154 6.313202 7.047745 38 H 10.093550 8.353479 8.559682 8.276409 8.864260 39 H 8.628666 7.298801 6.943587 7.075685 7.214173 40 H 6.852808 5.155123 4.629935 4.613453 4.790148 41 H 4.023690 3.825699 2.725091 3.862943 3.818326 42 H 5.547752 6.136479 5.437900 6.176761 6.059785 43 H 5.028738 5.080241 4.700942 5.099464 5.349544 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730559 4.176700 46 H 6.078973 4.224997 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611646 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029185 2.503015 3.718048 1.403014 22 C 5.979374 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207346 4.270797 1.429315 2.801317 24 C 5.544864 4.944252 3.764505 2.453008 2.425027 25 C 4.161199 3.763792 2.486710 3.719187 1.402391 26 C 3.865350 6.248257 5.758513 10.297913 6.766871 27 C 4.873189 7.238630 6.555015 10.530684 7.372201 28 C 6.128029 8.531622 7.907973 11.865737 8.752136 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222254 7.968544 12.737737 9.099771 31 C 4.533179 6.860410 6.616168 11.497043 7.771500 32 H 6.762821 7.931667 7.047679 8.894237 7.142138 33 H 5.733411 7.629108 7.224372 11.296843 8.087423 34 H 2.433857 4.184538 3.169449 7.105947 3.781330 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940252 37 H 4.829290 2.742231 2.729808 4.583455 2.163039 38 H 6.867090 5.070341 4.648683 2.674500 3.408210 39 H 6.186892 5.883301 4.634008 2.675855 3.408422 40 H 3.782716 4.034316 2.687010 4.593496 2.152080 41 H 4.889795 7.134983 6.275430 9.765557 6.905901 42 H 7.643512 10.058955 9.632283 13.934536 10.621397 43 H 6.520283 8.783566 8.671075 13.632539 9.877078 44 H 3.385061 5.144562 5.013266 9.890831 6.134798 45 H 2.553284 3.924044 3.538626 8.137535 4.485987 46 H 2.767200 4.798653 4.189574 8.574607 5.085543 47 H 2.690895 4.482730 4.394987 9.433028 5.580777 48 H 3.436289 5.707284 5.403942 10.242495 6.526974 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039560 9.081597 9.037359 7.929036 6.717921 27 C 8.704112 9.612665 9.368723 8.147022 7.061722 28 C 10.087421 10.996184 10.727832 9.484151 8.423179 29 C 10.850228 11.858671 11.716587 10.527369 9.385014 30 C 10.333483 11.441869 11.462631 10.367933 9.136650 31 C 8.979489 10.111663 10.193812 9.151513 7.888629 32 H 7.913709 8.364051 8.099004 7.338877 6.830129 33 H 9.102863 10.067569 10.128231 9.226198 8.169196 34 H 5.111066 6.005542 5.852683 4.735868 3.543505 35 H 6.804320 8.074473 8.403944 7.546633 6.171402 36 H 2.932414 4.252806 5.275470 5.287844 4.290945 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255291 9.049228 8.674141 7.400714 6.416708 42 H 11.927478 12.924904 12.753908 11.544067 10.423580 43 H 11.064542 12.225132 12.328826 11.279846 10.015881 44 H 7.099225 8.258177 8.572053 7.795131 6.558492 45 H 5.426093 6.528196 6.829012 6.110355 4.919280 46 H 6.442525 7.429538 7.308341 6.150655 4.920409 47 H 6.778749 7.934590 8.089221 7.123600 5.811794 48 H 7.832752 8.935565 8.935741 7.822564 6.540415 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641966 5.633947 6.461278 7.226131 7.233146 33 H 3.159579 3.675732 4.089457 4.089971 3.621211 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042673 5.000779 5.057818 4.104751 36 H 7.302340 8.314801 9.602633 10.032606 9.217937 37 H 8.342175 9.147964 10.518380 11.167561 10.526379 38 H 10.059767 10.636398 12.022192 12.855326 12.392427 39 H 8.152415 8.185664 9.468496 10.604081 10.586473 40 H 5.899040 6.126381 7.465023 8.475716 8.319287 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412983 3.871217 3.381105 2.164771 1.084457 44 H 2.740685 3.990156 4.929834 4.987093 4.052831 45 H 3.462660 4.491469 5.717442 6.140855 5.435488 46 H 3.324067 3.654136 4.734219 5.439200 5.222371 47 H 4.008190 4.727354 5.639130 5.959724 5.405591 48 H 2.666692 3.192152 3.927896 4.235060 3.846769 31 32 33 34 35 31 C 0.000000 32 H 6.490855 0.000000 33 H 3.119219 4.162229 0.000000 34 H 4.435809 5.012591 4.964663 0.000000 35 H 2.833297 7.123864 4.786841 3.481434 0.000000 36 H 7.858160 8.734141 8.552664 5.226872 5.206687 37 H 9.148971 8.367989 9.279025 5.639149 6.817556 38 H 11.046144 9.117410 10.907623 7.028887 8.943161 39 H 9.447334 7.395270 9.501449 5.023914 8.084839 40 H 7.130746 6.469612 7.582259 2.759455 5.630028 41 H 3.369485 5.291251 4.230548 3.170953 4.522796 42 H 3.390732 8.010121 4.857155 6.933382 6.064863 43 H 2.136296 8.022625 4.128642 6.557717 4.576867 44 H 2.807662 5.154801 2.684978 3.642344 2.563056 45 H 4.106989 4.595870 3.790688 2.555956 3.020458 46 H 4.248093 7.417251 6.255344 2.653777 3.062839 47 H 4.428317 8.595656 6.840215 3.884643 2.513981 48 H 3.064999 7.890089 5.743618 3.748584 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313144 0.000000 38 H 4.713089 2.457439 0.000000 39 H 6.301824 4.959450 4.305411 0.000000 40 H 4.762707 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809936 10.094664 7.337686 5.436645 42 H 11.095403 12.250691 13.926891 11.579333 9.494003 43 H 9.730045 11.174303 13.144503 11.550560 9.240094 44 H 6.035821 7.110387 9.065752 8.310218 6.115987 45 H 4.829709 5.526715 7.346535 6.682412 4.607624 46 H 5.809678 6.878675 8.454967 6.376972 4.040927 47 H 5.372874 6.965430 8.864082 7.541862 5.154626 48 H 6.703386 8.112803 9.925002 8.087720 5.702605 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475164 5.987250 4.531883 0.000000 45 H 4.567288 7.200093 6.086208 1.772392 0.000000 46 H 3.494976 6.393853 6.057147 4.767436 4.407279 47 H 4.896815 6.873350 5.984933 4.911369 4.822663 48 H 3.556672 5.131637 4.543203 4.416432 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499369763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000005 -0.000007 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1614 1398. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 0.000000080 -0.000000187 2 9 0.000000251 0.000000654 0.000000409 3 9 0.000000124 0.000000810 0.000000137 4 8 0.000000021 0.000000058 -0.000000018 5 7 0.000000240 0.000000057 0.000000413 6 7 0.000000281 -0.000000284 0.000000500 7 7 0.000000299 -0.000000075 0.000000747 8 7 -0.000000239 0.000000053 -0.000000387 9 7 -0.000000492 -0.000001448 -0.000000799 10 6 0.000000280 -0.000000247 0.000000592 11 6 0.000000427 0.000000143 0.000000678 12 6 0.000000106 -0.000000000 0.000000385 13 6 0.000000054 0.000000311 0.000000074 14 6 -0.000000010 0.000000324 0.000000022 15 6 -0.000000094 0.000000484 -0.000000274 16 6 0.000000042 0.000000108 -0.000000162 17 6 -0.000000234 -0.000000183 -0.000000159 18 6 -0.000000158 -0.000000391 -0.000000244 19 6 -0.000000360 -0.000001264 -0.000000643 20 6 -0.000000172 -0.000000586 -0.000000324 21 6 -0.000000224 -0.000000777 -0.000000293 22 6 -0.000000201 -0.000001042 -0.000000531 23 6 -0.000000348 -0.000001031 -0.000000574 24 6 -0.000000342 -0.000000798 -0.000000498 25 6 -0.000000136 -0.000000634 -0.000000465 26 6 0.000000101 0.000000535 0.000000161 27 6 0.000000060 0.000000575 0.000000165 28 6 0.000000165 0.000000721 0.000000290 29 6 0.000000205 0.000000994 0.000000302 30 6 0.000000225 0.000000939 0.000000411 31 6 0.000000227 0.000000671 0.000000408 32 1 0.000000274 -0.000000427 0.000000626 33 1 0.000000392 0.000000287 0.000000724 34 1 -0.000000072 0.000000000 -0.000000036 35 1 0.000000049 0.000000461 0.000000048 36 1 -0.000000147 -0.000000382 -0.000000235 37 1 -0.000000213 -0.000000754 -0.000000321 38 1 -0.000000298 -0.000001185 -0.000000499 39 1 -0.000000355 -0.000000826 -0.000000624 40 1 -0.000000256 -0.000000405 -0.000000471 41 1 0.000000030 0.000000426 0.000000018 42 1 0.000000252 0.000001139 0.000000396 43 1 0.000000285 0.000001082 0.000000510 44 1 0.000000234 0.000000244 0.000000400 45 1 0.000000125 -0.000000079 0.000000285 46 1 -0.000000190 0.000000407 -0.000000382 47 1 -0.000000161 0.000000565 -0.000000377 48 1 -0.000000072 0.000000687 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000039 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 1.91D-11 DEPred=-5.34D-12 R=-3.58D+00 Trust test=-3.58D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.29618035D-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= 2.25815736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 -0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 -0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R28 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 -0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 -0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 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2.09616 A59 2.09282 0.00000 0.00000 0.00000 0.00000 2.09282 A60 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A61 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A62 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A63 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A64 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A65 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.14155 -0.00000 0.00000 -0.00000 -0.00000 2.14155 A68 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A70 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A71 2.10166 -0.00000 0.00000 -0.00000 -0.00000 2.10166 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07619 -0.00000 0.00000 -0.00000 -0.00000 2.07619 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10062 0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12017 0.00000 0.00000 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0.00000 0.00000 -1.07818 D48 -0.01314 -0.00000 0.00000 -0.00000 -0.00000 -0.01314 D49 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D50 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 D51 -1.05783 0.00000 0.00000 -0.00000 -0.00000 -1.05783 D52 -2.11129 -0.00000 0.00000 -0.00000 -0.00000 -2.11130 D53 1.04467 -0.00000 0.00000 -0.00000 -0.00000 1.04466 D54 1.00673 0.00000 0.00000 0.00000 0.00000 1.00673 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09018 -0.00000 0.00000 0.00000 0.00000 -1.09018 D57 -1.13313 0.00000 0.00000 0.00000 0.00000 -1.13313 D58 0.96225 0.00000 0.00000 0.00000 0.00000 0.96225 D59 3.05314 0.00000 0.00000 0.00000 0.00000 3.05314 D60 3.08550 -0.00000 0.00000 0.00000 0.00000 3.08550 D61 -1.10231 -0.00000 0.00000 0.00000 0.00000 -1.10231 D62 0.98858 -0.00000 0.00000 0.00000 0.00000 0.98858 D63 2.36133 -0.00000 0.00000 -0.00001 -0.00001 2.36132 D64 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80829 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.882067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964714 7.977477 6.695202 2 9 0 -2.003132 10.812762 2.790479 3 9 0 2.382344 9.359622 -0.049466 4 8 0 1.084529 8.430861 4.470821 5 7 0 1.112606 11.208242 5.094552 6 7 0 2.114111 10.936114 5.958490 7 7 0 2.699027 12.629230 4.575612 8 7 0 -0.487526 7.380560 6.491537 9 7 0 3.764018 4.202878 11.977346 10 6 0 3.038398 11.812945 5.606706 11 6 0 1.479353 12.215168 4.279699 12 6 0 -0.110894 10.438692 5.110344 13 6 0 -0.054232 9.196522 4.177880 14 6 0 -1.351265 8.341294 4.376553 15 6 0 -1.364423 7.115300 3.453925 16 6 0 -1.472841 7.893723 5.807508 17 6 0 -2.182963 7.278238 8.052162 18 6 0 -0.862866 7.032155 7.771473 19 6 0 2.980633 4.685560 11.266062 20 6 0 0.124827 6.437176 8.682566 21 6 0 -0.109503 6.367915 10.064139 22 6 0 0.820642 5.792466 10.914128 23 6 0 2.016762 5.277899 10.392547 24 6 0 2.266448 5.349232 9.015123 25 6 0 1.326675 5.924060 8.173670 26 6 0 0.066394 9.648061 2.726278 27 6 0 1.183174 9.291834 1.968387 28 6 0 1.294982 9.718863 0.653795 29 6 0 0.327567 10.500702 0.041343 30 6 0 -0.791199 10.863452 0.784792 31 6 0 -0.900689 10.436250 2.098345 32 1 0 3.989759 11.868496 6.118732 33 1 0 0.834739 12.611515 3.507617 34 1 0 0.911038 7.992850 5.326943 35 1 0 -2.211545 8.973722 4.140459 36 1 0 -2.733147 7.070315 8.958609 37 1 0 -1.019366 6.782840 10.485363 38 1 0 0.631907 5.746193 11.981249 39 1 0 3.191829 4.951968 8.611891 40 1 0 1.515531 5.972931 7.107172 41 1 0 1.958842 8.682253 2.414591 42 1 0 0.449152 10.815762 -0.988881 43 1 0 -1.580380 11.472998 0.358537 44 1 0 -0.939880 11.090008 4.828548 45 1 0 -0.258191 10.114532 6.141987 46 1 0 -0.481603 6.497544 3.633681 47 1 0 -2.257015 6.511264 3.636150 48 1 0 -1.367275 7.422568 2.405310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920401 0.000000 3 F 8.717333 5.423035 0.000000 4 O 4.642175 4.246252 4.793738 0.000000 5 N 5.442836 3.895251 5.611644 2.846695 0.000000 6 N 5.923743 5.196461 6.217139 3.090225 1.350354 7 N 7.629510 5.347575 5.672915 4.499321 2.192085 8 N 2.556217 5.270190 7.411988 2.767270 4.377572 9 N 9.350106 12.702328 13.158467 9.022384 10.172412 10 C 7.206455 5.860762 6.200120 4.067719 2.082461 11 C 6.598667 4.038839 5.264143 3.809645 1.346250 12 C 4.088232 3.016996 5.831318 2.422687 1.445479 13 C 4.036568 2.887097 4.882004 1.403149 2.499763 14 C 2.848107 3.008109 5.879326 2.439262 3.847801 15 C 3.716201 3.810425 5.599018 2.960091 5.057618 16 C 1.738016 4.231367 7.163481 2.935198 4.263670 17 C 1.715054 6.341176 9.529458 4.983075 5.920571 18 C 2.543572 6.356375 8.781548 4.079586 5.339298 19 C 8.190032 11.585165 12.257487 7.987352 9.171829 20 C 3.983391 7.641378 9.480795 4.757583 6.050836 21 C 4.700282 8.732046 10.837187 6.080021 7.044083 22 C 6.074745 9.958451 11.634600 6.967565 7.955082 23 C 6.765588 10.226715 11.217386 6.773261 8.003450 24 C 6.297202 9.318030 9.912792 5.616409 7.143545 25 C 4.981807 7.997860 8.974268 4.478143 6.119589 26 C 5.266006 2.375623 3.626511 2.358306 3.022821 27 C 6.424584 3.625135 2.348262 2.648242 3.667493 28 C 7.594474 4.079165 1.343870 4.033972 4.687412 29 C 7.840894 3.617635 2.352110 4.947476 5.162540 30 C 6.927190 2.343956 3.609552 4.798194 4.724128 31 C 5.606858 1.355061 4.068234 3.686641 3.691420 32 H 7.989808 6.935892 6.850175 4.793048 3.124562 33 H 6.787551 3.435595 5.061890 4.297445 2.136527 34 H 4.110209 4.783089 5.739214 0.977188 3.230074 35 H 2.843673 2.290841 6.229624 3.356775 4.117444 36 H 2.449404 7.251529 10.609175 6.046980 6.844209 37 H 4.424575 8.741815 11.366357 6.581569 7.293171 38 H 6.771750 10.820527 12.683021 7.988669 8.802934 39 H 7.122529 9.758349 9.752015 5.804470 7.472336 40 H 4.925496 7.378266 7.964830 3.630087 5.623297 41 H 6.562144 4.514155 2.590321 2.248489 3.778746 42 H 8.874428 4.505248 2.596165 5.991645 6.132076 43 H 7.368064 2.555185 4.509546 5.767774 5.454549 44 H 4.155983 2.315404 6.150320 3.361140 2.073026 45 H 3.492609 3.842519 6.773212 2.725883 2.042647 46 H 4.210576 4.652649 5.473505 2.625126 5.183273 47 H 3.465316 4.391184 6.574235 3.943025 5.961785 48 H 4.611172 3.470747 4.882392 3.360705 5.264329 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437862 6.432218 0.000000 9 N 9.180702 11.266023 7.633308 0.000000 10 C 1.321701 1.358178 5.732461 9.951116 0.000000 11 C 2.203915 1.321597 5.668710 11.343292 2.086470 12 C 2.432577 3.602784 3.376644 10.052664 3.471741 13 C 3.301282 4.418383 2.972957 10.017344 4.295529 14 C 4.609170 5.901770 2.478349 10.053092 5.730164 15 C 5.742096 6.940694 3.172758 10.364932 6.788753 16 C 4.705865 6.430170 1.304637 8.894602 5.979290 17 C 6.018999 8.034509 2.306626 7.760895 7.335286 18 C 5.233564 7.363957 1.378587 6.863107 6.539268 19 C 8.245641 10.389578 6.487468 1.163013 9.101169 20 C 5.623013 7.863530 2.462836 5.393642 6.844611 21 C 6.532170 8.787254 3.732537 4.832382 7.708848 22 C 7.258685 9.510334 4.877772 3.510083 8.326664 23 C 7.189279 9.399164 5.090238 2.592327 8.164242 24 C 6.370201 8.537843 4.251959 3.511639 7.347980 25 C 5.536041 7.732313 2.870938 4.834363 6.648177 26 C 4.037254 4.386133 4.430075 11.353621 4.670803 27 C 4.414887 4.498182 5.186819 11.521176 4.799503 28 C 5.503860 5.081558 6.536378 12.835305 5.652965 29 C 6.196286 5.542026 7.211426 13.926233 6.328022 30 C 5.934076 5.447014 6.692510 13.798062 6.230426 31 C 4.923373 4.889168 5.367316 12.578119 5.451632 32 H 2.100731 2.150797 6.350326 9.650700 1.081825 33 H 3.232730 2.148603 6.165635 12.289108 3.146427 34 H 3.241764 5.025676 1.920198 8.168920 4.381444 35 H 5.086012 6.137248 3.322344 10.949206 6.145972 36 H 6.887744 8.923044 3.350449 7.716743 8.187705 37 H 6.896444 9.106695 4.073177 5.635865 8.097450 38 H 8.087387 10.319528 5.836199 3.491699 9.123129 39 H 6.634155 8.687621 4.891995 3.494971 7.491842 40 H 5.129420 7.219126 2.524414 5.648661 6.219027 41 H 4.202763 4.560319 4.929565 10.713064 4.599595 42 H 7.145106 6.270102 8.284602 14.927880 7.155441 43 H 6.730304 6.118326 7.453594 14.711015 6.999425 44 H 3.259956 3.959145 4.090252 10.984741 4.117629 45 H 2.517238 4.185974 2.765752 9.229152 3.746816 46 H 5.642993 6.971457 2.991170 9.638856 6.673584 47 H 6.639225 7.929341 3.469871 10.543104 7.748052 48 H 6.090168 6.953730 4.180069 11.327862 6.995306 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387399 1.554248 0.000000 14 C 4.798820 2.544808 1.566264 0.000000 15 C 5.897255 3.919183 2.563630 1.534430 0.000000 16 C 5.452021 2.969479 2.522980 1.504239 2.481340 17 C 7.212302 4.789179 4.818855 3.915599 4.673365 18 C 6.673987 4.387661 4.272269 3.671221 4.347377 19 C 10.380661 8.974906 8.933169 8.921607 9.263510 20 C 7.389531 5.369215 5.285664 4.934194 5.478723 21 C 8.377026 6.411810 6.530858 6.146936 6.769662 22 C 9.257465 7.492602 7.598028 7.345311 7.885367 23 C 9.261826 7.685206 7.633263 7.544547 7.934288 24 C 8.377640 6.841175 6.601978 6.599744 6.872346 25 C 7.400294 5.642027 5.346236 5.237602 5.562108 26 C 3.316566 2.517995 1.524987 2.537874 2.998597 27 C 3.738418 3.586334 2.534190 3.623005 3.665293 28 C 4.405986 4.728157 3.809514 4.770665 4.657435 29 C 4.714835 5.088306 4.354032 5.125969 5.096027 30 C 4.381428 4.399276 3.851600 4.424443 4.636971 31 C 3.686116 3.113827 2.564738 3.127633 3.616816 32 H 3.131193 4.458312 5.221131 6.633467 7.639459 33 H 1.081077 2.860789 3.591894 4.875290 5.920100 34 H 4.387217 2.659587 1.923777 2.478441 3.075063 35 H 4.914171 2.738530 2.169111 1.093521 2.154688 36 H 8.130613 5.747288 5.878156 4.951790 5.672475 37 H 8.617660 6.563643 6.822147 6.313201 7.047745 38 H 10.093546 8.353481 8.559680 8.276408 8.864256 39 H 8.628705 7.298833 6.943601 7.075685 7.214156 40 H 6.852842 5.155154 4.629951 4.613453 4.790131 41 H 4.023683 3.825698 2.725092 3.862946 3.818330 42 H 5.547754 6.136479 5.437900 6.176760 6.059786 43 H 5.028746 5.080240 4.700942 5.099462 5.349542 44 H 2.723951 1.091256 2.189299 2.815842 4.227071 45 H 3.301491 1.091359 2.177626 2.730557 4.176699 46 H 6.078972 4.224998 2.786266 2.169696 1.092385 47 H 6.849023 4.712088 3.515158 2.172001 1.093063 48 H 5.880956 4.241781 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433427 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740901 6.611645 5.700100 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722889 3.029187 2.503015 3.718048 1.403014 22 C 5.979374 4.406814 3.774561 2.452480 2.424804 23 C 6.327911 5.207346 4.270796 1.429315 2.801317 24 C 5.544864 4.944251 3.764505 2.453008 2.425027 25 C 4.161200 3.763790 2.486710 3.719187 1.402392 26 C 3.865349 6.248256 5.758514 10.297918 6.766873 27 C 4.873190 7.238630 6.555016 10.530688 7.372203 28 C 6.128029 8.531623 7.907974 11.865740 8.752137 29 C 6.579245 8.992233 8.555867 12.917003 9.551130 30 C 5.874658 8.222252 7.968543 12.737743 9.099772 31 C 4.533177 6.860408 6.616168 11.497049 7.771502 32 H 6.762816 7.931652 7.047674 8.894263 7.142141 33 H 5.733410 7.629106 7.224375 11.296862 8.087431 34 H 2.433855 4.184535 3.169448 7.105950 3.781330 35 H 2.119229 4.263438 4.332768 9.804145 5.702932 36 H 3.492250 1.080547 2.215559 6.607471 2.940252 37 H 4.829289 2.742234 2.729808 4.583455 2.163039 38 H 6.867090 5.070343 4.648683 2.674500 3.408210 39 H 6.186892 5.883300 4.634008 2.675855 3.408422 40 H 3.782716 4.034314 2.687010 4.593497 2.152080 41 H 4.889797 7.134985 6.275431 9.765560 6.905903 42 H 7.643512 10.058954 9.632283 13.934540 10.621398 43 H 6.520281 8.783563 8.671074 13.632544 9.877079 44 H 3.385063 5.144563 5.013273 9.890853 6.134811 45 H 2.553281 3.924038 3.538631 8.137559 4.486000 46 H 2.767200 4.798655 4.189570 8.574591 5.085533 47 H 2.690895 4.482733 4.394983 9.433012 5.580769 48 H 3.436289 5.707286 5.403939 10.242482 6.526968 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039558 9.081596 9.037363 7.929045 6.717929 27 C 8.704109 9.612663 9.368725 8.147029 7.061730 28 C 10.087418 10.996182 10.727834 9.484157 8.423185 29 C 10.850225 11.858670 11.716590 10.527376 9.385020 30 C 10.333481 11.441869 11.462635 10.367940 9.136656 31 C 8.979487 10.111663 10.193816 9.151521 7.888636 32 H 7.913695 8.364045 8.099023 7.338916 6.830161 33 H 9.102863 10.067573 10.128246 9.226222 8.169217 34 H 5.111061 6.005539 5.852686 4.735877 3.543515 35 H 6.804321 8.074474 8.403945 7.546635 6.171404 36 H 2.932416 4.252807 5.275469 5.287842 4.290942 37 H 1.085100 2.133145 3.389917 3.874714 3.403724 38 H 2.147450 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255288 9.049226 8.674143 7.400721 6.416716 42 H 11.927475 12.924903 12.753910 11.544073 10.423585 43 H 11.064540 12.225132 12.328830 11.279853 10.015886 44 H 7.099232 8.258188 8.572073 7.795157 6.558516 45 H 5.426096 6.528206 6.829033 6.110385 4.919308 46 H 6.442519 7.429528 7.308326 6.150637 4.920392 47 H 6.778746 7.934584 8.089207 7.123580 5.811775 48 H 7.832748 8.935558 8.935730 7.822551 6.540403 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641974 5.633957 6.461292 7.226145 7.233159 33 H 3.159574 3.675721 4.089446 4.089965 3.621212 34 H 3.196342 3.611276 4.996483 5.879398 5.636408 35 H 2.764714 4.042674 5.000779 5.057817 4.104749 36 H 7.302339 8.314801 9.602633 10.032605 9.217936 37 H 8.342168 9.147957 10.518373 11.167555 10.526373 38 H 10.059765 10.636394 12.022188 12.855323 12.392426 39 H 8.152428 8.185675 9.468507 10.604091 10.586484 40 H 5.899052 6.126393 7.465034 8.475725 8.319296 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406843 2.148720 1.084162 2.164870 43 H 3.412983 3.871218 3.381105 2.164771 1.084457 44 H 2.740682 3.990152 4.929829 4.987087 4.052826 45 H 3.462660 4.491470 5.717443 6.140854 5.435486 46 H 3.324069 3.654140 4.734223 5.439202 5.222371 47 H 4.008190 4.727357 5.639132 5.959724 5.405589 48 H 2.666692 3.192154 3.927898 4.235060 3.846768 31 32 33 34 35 31 C 0.000000 32 H 6.490864 0.000000 33 H 3.119221 4.162229 0.000000 34 H 4.435809 5.012592 4.964659 0.000000 35 H 2.833295 7.123865 4.786844 3.481433 0.000000 36 H 7.858158 8.734123 8.552662 5.226869 5.206688 37 H 9.148965 8.367956 9.279014 5.639139 6.817556 38 H 11.046143 9.117394 10.907622 7.028881 8.943162 39 H 9.447345 7.395329 9.501482 5.023928 8.084841 40 H 7.130756 6.469660 7.582287 2.759475 5.630029 41 H 3.369485 5.291260 4.230534 3.170956 4.522798 42 H 3.390732 8.010138 4.857149 6.933383 6.064862 43 H 2.136296 8.022638 4.128647 6.557717 4.576864 44 H 2.807658 5.154800 2.684980 3.642346 2.563057 45 H 4.106987 4.595869 3.790689 2.555959 3.020455 46 H 4.248093 7.417255 6.255341 2.653776 3.062839 47 H 4.428316 8.595658 6.840214 3.884642 2.513980 48 H 3.064998 7.890095 5.743616 3.748583 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313150 0.000000 38 H 4.713092 2.457440 0.000000 39 H 6.301821 4.959450 4.305411 0.000000 40 H 4.762702 4.300445 4.958712 2.473160 0.000000 41 H 8.212020 8.809929 10.094659 7.337698 5.436660 42 H 11.095402 12.250685 13.926887 11.579343 9.494011 43 H 9.730043 11.174298 13.144502 11.550570 9.240102 44 H 6.035822 7.110385 9.065760 8.310249 6.116016 45 H 4.829702 5.526706 7.346540 6.682450 4.607660 46 H 5.809680 6.878673 8.454959 6.376950 4.040904 47 H 5.372878 6.965433 8.864079 7.541837 5.154601 48 H 6.703389 8.112802 9.924997 8.087703 5.702590 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475160 5.987245 4.531878 0.000000 45 H 4.567289 7.200092 6.086206 1.772392 0.000000 46 H 3.494982 6.393855 6.057146 4.767436 4.407279 47 H 4.896820 6.873351 5.984929 4.911370 4.822660 48 H 3.556676 5.131638 4.543201 4.416432 4.737034 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722159 0.0655165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2495863429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= -0.000005 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2929 2778. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2420 1729. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000122 0.000000066 -0.000000082 2 9 0.000000213 0.000000711 0.000000366 3 9 0.000000115 0.000000786 0.000000174 4 8 -0.000000030 0.000000151 -0.000000006 5 7 0.000000218 -0.000000043 0.000000525 6 7 0.000000179 -0.000000226 0.000000415 7 7 0.000000424 -0.000000045 0.000000760 8 7 -0.000000004 -0.000000246 -0.000000084 9 7 -0.000000386 -0.000001480 -0.000000708 10 6 0.000000310 -0.000000275 0.000000602 11 6 0.000000266 0.000000098 0.000000657 12 6 0.000000191 0.000000182 0.000000277 13 6 0.000000090 0.000000253 0.000000139 14 6 -0.000000011 0.000000351 -0.000000081 15 6 -0.000000116 0.000000527 -0.000000246 16 6 -0.000000158 0.000000093 -0.000000087 17 6 -0.000000045 -0.000000289 -0.000000320 18 6 -0.000000124 -0.000000239 -0.000000272 19 6 -0.000000349 -0.000001310 -0.000000639 20 6 -0.000000234 -0.000000531 -0.000000433 21 6 -0.000000232 -0.000000789 -0.000000461 22 6 -0.000000382 -0.000000983 -0.000000431 23 6 -0.000000315 -0.000001015 -0.000000566 24 6 -0.000000281 -0.000000801 -0.000000641 25 6 -0.000000349 -0.000000518 -0.000000455 26 6 0.000000162 0.000000487 0.000000211 27 6 0.000000091 0.000000530 0.000000146 28 6 0.000000116 0.000000806 0.000000186 29 6 0.000000231 0.000000945 0.000000379 30 6 0.000000240 0.000000938 0.000000417 31 6 0.000000168 0.000000727 0.000000304 32 1 0.000000308 -0.000000464 0.000000615 33 1 0.000000367 0.000000316 0.000000753 34 1 -0.000000013 -0.000000051 -0.000000143 35 1 0.000000053 0.000000460 0.000000075 36 1 -0.000000167 -0.000000329 -0.000000311 37 1 -0.000000180 -0.000000803 -0.000000322 38 1 -0.000000295 -0.000001201 -0.000000487 39 1 -0.000000316 -0.000000799 -0.000000611 40 1 -0.000000222 -0.000000384 -0.000000423 41 1 0.000000036 0.000000375 0.000000050 42 1 0.000000249 0.000001144 0.000000415 43 1 0.000000309 0.000001087 0.000000511 44 1 0.000000250 0.000000200 0.000000504 45 1 0.000000153 -0.000000056 0.000000281 46 1 -0.000000157 0.000000397 -0.000000357 47 1 -0.000000171 0.000000546 -0.000000380 48 1 -0.000000081 0.000000705 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001480 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000044 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 1.00D-11 DEPred=-4.88D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.94213437D-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= 2.25815738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 -0.00000 -0.00000 3.28437 R2 3.24098 -0.00000 0.00000 -0.00000 -0.00000 3.24098 R3 2.56070 0.00000 0.00000 -0.00000 -0.00000 2.56070 R4 2.53955 -0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65157 -0.00000 0.00000 -0.00000 -0.00000 2.65157 R6 1.84662 -0.00000 0.00000 -0.00000 -0.00000 1.84662 R7 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R8 2.54404 -0.00000 0.00000 0.00000 0.00000 2.54404 R9 2.73156 -0.00000 0.00000 -0.00000 -0.00000 2.73156 R10 2.49765 0.00000 0.00000 0.00000 0.00000 2.49765 R11 2.56659 0.00000 0.00000 -0.00000 -0.00000 2.56659 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46541 0.00000 0.00000 0.00000 0.00000 2.46541 R14 2.60515 -0.00000 0.00000 0.00000 0.00000 2.60515 R15 2.19778 0.00000 0.00000 0.00000 0.00000 2.19778 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R18 2.93710 0.00000 0.00000 0.00000 0.00000 2.93710 R19 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R20 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R21 2.95981 0.00000 0.00000 -0.00000 -0.00000 2.95981 R22 2.88181 0.00000 0.00000 0.00000 0.00000 2.88181 R23 2.89965 -0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R25 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R29 2.59244 -0.00000 0.00000 -0.00000 -0.00000 2.59244 R30 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R31 2.77708 -0.00000 0.00000 -0.00000 -0.00000 2.77708 R32 2.70101 0.00000 0.00000 -0.00000 -0.00000 2.70101 R33 2.65131 -0.00000 0.00000 0.00000 0.00000 2.65131 R34 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05054 -0.00000 0.00000 -0.00000 -0.00000 2.05054 R37 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R38 2.04973 0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.64880 0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 0.00000 0.00000 0.00000 0.00000 2.61960 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R44 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R45 2.62053 -0.00000 0.00000 0.00000 0.00000 2.62053 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.62002 -0.00000 0.00000 -0.00000 -0.00000 2.62002 R48 2.62933 -0.00000 0.00000 0.00000 0.00000 2.62933 R49 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61842 -0.00000 0.00000 -0.00000 -0.00000 2.61842 R51 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.56400 -0.00000 0.00000 -0.00000 -0.00000 1.56400 A2 1.85815 0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 0.00000 0.00000 -0.00000 -0.00000 1.91339 A4 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A5 2.25932 0.00000 0.00000 -0.00000 -0.00000 2.25932 A6 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A7 1.78471 -0.00000 0.00000 0.00000 0.00000 1.78471 A8 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92860 -0.00000 0.00000 -0.00000 -0.00000 1.92860 A13 2.14606 0.00000 0.00000 -0.00000 -0.00000 2.14606 A14 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A15 1.96934 -0.00000 0.00000 0.00000 0.00000 1.96934 A16 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A17 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A20 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A21 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A22 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A23 1.87141 -0.00000 0.00000 -0.00000 -0.00000 1.87141 A24 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A25 1.91486 0.00000 0.00000 0.00000 0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A28 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A29 1.88420 0.00000 0.00000 -0.00000 -0.00000 1.88420 A30 1.91088 0.00000 0.00000 -0.00000 -0.00000 1.91088 A31 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A32 1.89007 -0.00000 0.00000 -0.00000 -0.00000 1.89007 A33 1.92406 -0.00000 0.00000 -0.00000 -0.00000 1.92406 A34 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A35 1.93090 -0.00000 0.00000 0.00000 0.00000 1.93090 A36 1.89653 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A38 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A39 1.98171 0.00000 0.00000 0.00000 0.00000 1.98171 A40 2.14231 -0.00000 0.00000 -0.00000 -0.00000 2.14231 A41 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A42 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A43 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A44 2.24860 -0.00000 0.00000 0.00000 0.00000 2.24860 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A47 2.20497 -0.00000 0.00000 0.00000 0.00000 2.20497 A48 2.11558 -0.00000 0.00000 -0.00000 -0.00000 2.11558 A49 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A50 2.07419 0.00000 0.00000 -0.00000 -0.00000 2.07419 A51 2.10900 0.00000 0.00000 0.00000 0.00000 2.10901 A52 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A53 2.07567 -0.00000 0.00000 -0.00000 -0.00000 2.07567 A54 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A55 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A56 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A57 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A58 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A59 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A60 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A61 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A62 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09964 A63 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A64 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A65 2.09174 -0.00000 0.00000 -0.00000 -0.00000 2.09174 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A68 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 A69 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A70 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A71 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 A74 2.13667 -0.00000 0.00000 -0.00000 -0.00000 2.13667 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 A79 2.11959 -0.00000 0.00000 -0.00000 -0.00000 2.11959 A80 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 A81 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A82 2.05199 -0.00000 0.00000 -0.00000 -0.00000 2.05199 A83 2.14775 -0.00000 0.00000 -0.00000 -0.00000 2.14775 A84 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 A85 3.14262 -0.00000 0.00000 -0.00000 -0.00000 3.14262 D1 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D2 3.11690 -0.00000 0.00000 -0.00000 -0.00000 3.11690 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D5 1.26631 0.00000 0.00000 -0.00000 -0.00000 1.26630 D6 -0.83813 -0.00000 0.00000 -0.00000 -0.00000 -0.83813 D7 -2.93648 0.00000 0.00000 -0.00000 -0.00000 -2.93648 D8 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D9 3.11473 -0.00000 0.00000 -0.00000 -0.00000 3.11472 D10 -0.00306 0.00000 0.00000 0.00000 0.00000 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D121 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D122 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D123 -0.00347 -0.00000 0.00000 0.00000 0.00000 -0.00347 D124 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.071961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964723 7.977456 6.695193 2 9 0 -2.003124 10.812780 2.790491 3 9 0 2.382332 9.359613 -0.049473 4 8 0 1.084525 8.430847 4.470814 5 7 0 1.112618 11.208229 5.094552 6 7 0 2.114132 10.936089 5.958476 7 7 0 2.699039 12.629215 4.575606 8 7 0 -0.487530 7.380558 6.491536 9 7 0 3.764029 4.202922 11.977360 10 6 0 3.038419 11.812919 5.606689 11 6 0 1.479358 12.215161 4.279704 12 6 0 -0.110884 10.438683 5.110350 13 6 0 -0.054232 9.196516 4.177880 14 6 0 -1.351270 8.341294 4.376552 15 6 0 -1.364436 7.115305 3.453919 16 6 0 -1.472847 7.893717 5.807505 17 6 0 -2.182972 7.278218 8.052153 18 6 0 -0.862872 7.032146 7.771469 19 6 0 2.980640 4.685593 11.266073 20 6 0 0.124823 6.437176 8.682566 21 6 0 -0.109522 6.367891 10.064134 22 6 0 0.820627 5.792452 10.914127 23 6 0 2.016765 5.277920 10.392554 24 6 0 2.266465 5.349277 9.015134 25 6 0 1.326689 5.924094 8.173677 26 6 0 0.066392 9.648061 2.726280 27 6 0 1.183167 9.291827 1.968383 28 6 0 1.294974 9.718860 0.653793 29 6 0 0.327565 10.500711 0.041347 30 6 0 -0.791196 10.863468 0.784801 31 6 0 -0.900685 10.436261 2.098353 32 1 0 3.989787 11.868460 6.118703 33 1 0 0.834737 12.611519 3.507635 34 1 0 0.911036 7.992836 5.326936 35 1 0 -2.211546 8.973729 4.140463 36 1 0 -2.733158 7.070290 8.958598 37 1 0 -1.019399 6.782787 10.485354 38 1 0 0.631879 5.746161 11.981245 39 1 0 3.191860 4.952040 8.611908 40 1 0 1.515557 5.972982 7.107182 41 1 0 1.958830 8.682237 2.414583 42 1 0 0.449150 10.815775 -0.988875 43 1 0 -1.580372 11.473023 0.358551 44 1 0 -0.939871 11.090002 4.828566 45 1 0 -0.258174 10.114517 6.141992 46 1 0 -0.481619 6.497545 3.633669 47 1 0 -2.257031 6.511273 3.636142 48 1 0 -1.367290 7.422578 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246253 4.793736 0.000000 5 N 5.442853 3.895244 5.611644 2.846698 0.000000 6 N 5.923768 5.196454 6.217126 3.090221 1.350354 7 N 7.629529 5.347561 5.672914 4.499325 2.192085 8 N 2.556217 5.270190 7.411988 2.767269 4.377568 9 N 9.350107 12.702316 13.158467 9.022379 10.172382 10 C 7.206479 5.860751 6.200107 4.067717 2.082461 11 C 6.598681 4.038826 5.264152 3.809652 1.346250 12 C 4.088247 3.016996 5.831320 2.422687 1.445478 13 C 4.036574 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008113 5.879323 2.439262 3.847802 15 C 3.716192 3.810430 5.599012 2.960091 5.057618 16 C 1.738015 4.231370 7.163480 2.935200 4.263674 17 C 1.715053 6.341180 9.529457 4.983079 5.920583 18 C 2.543572 6.356376 8.781548 4.079588 5.339299 19 C 8.190033 11.585154 12.257488 7.987348 9.171802 20 C 3.983391 7.641375 9.480795 4.757584 6.050828 21 C 4.700280 8.732047 10.837194 6.080030 7.044093 22 C 6.074744 9.958450 11.634607 6.967571 7.955083 23 C 6.765589 10.226707 11.217387 6.773258 8.003428 24 C 6.297204 9.318017 9.912786 5.616396 7.143504 25 C 4.981809 7.997849 8.974261 4.478130 6.119552 26 C 5.266009 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162535 30 C 6.927194 2.343956 3.609552 4.798193 4.724121 31 C 5.606864 1.355061 4.068234 3.686640 3.691414 32 H 7.989835 6.935880 6.850154 4.793043 3.124563 33 H 6.787559 3.435580 5.061913 4.297456 2.136527 34 H 4.110215 4.783091 5.739212 0.977188 3.230075 35 H 2.843674 2.290845 6.229622 3.356775 4.117444 36 H 2.449403 7.251533 10.609174 6.046985 6.844223 37 H 4.424572 8.741823 11.366370 6.581587 7.293200 38 H 6.771748 10.820528 12.683032 7.988680 8.802945 39 H 7.122531 9.758331 9.752002 5.804448 7.472278 40 H 4.925500 7.378250 7.964815 3.630059 5.623242 41 H 6.562143 4.514155 2.590321 2.248487 3.778749 42 H 8.874429 4.505248 2.596166 5.991643 6.132071 43 H 7.368070 2.555185 4.509547 5.767774 5.454541 44 H 4.155992 2.315407 6.150328 3.361141 2.073026 45 H 3.492631 3.842523 6.773211 2.725879 2.042647 46 H 4.210568 4.652653 5.473498 2.625124 5.183273 47 H 3.465302 4.391191 6.574229 3.943024 5.961786 48 H 4.611163 3.470752 4.882387 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432216 0.000000 9 N 9.180668 11.265993 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951082 0.000000 11 C 2.203915 1.321597 5.668707 11.343263 2.086470 12 C 2.432576 3.602784 3.376635 10.052636 3.471741 13 C 3.301278 4.418383 2.972954 10.017335 4.295526 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742093 6.940693 3.172766 10.364950 6.788750 16 C 4.705872 6.430174 1.304637 8.894602 5.979297 17 C 6.019020 8.034524 2.306626 7.760896 7.335308 18 C 5.233571 7.363961 1.378587 6.863107 6.539276 19 C 8.245612 10.389551 6.487468 1.163013 9.101140 20 C 5.623009 7.863527 2.462835 5.393643 6.844609 21 C 6.532189 8.787271 3.732539 4.832382 7.708871 22 C 7.258693 9.510342 4.877773 3.510083 8.326676 23 C 7.189256 9.399144 5.090238 2.592327 8.164221 24 C 6.370152 8.537800 4.251958 3.511639 7.347931 25 C 5.535998 7.732277 2.870936 4.834363 6.648136 26 C 4.037245 4.386128 4.430074 11.353614 4.670793 27 C 4.414876 4.498181 5.186818 11.521173 4.799493 28 C 5.503847 5.081553 6.536377 12.835302 5.652951 29 C 6.196272 5.542014 7.211426 13.926228 6.328005 30 C 5.934064 5.446999 6.692510 13.798055 6.230409 31 C 4.923363 4.889156 5.367316 12.578111 5.451619 32 H 2.100731 2.150797 6.350326 9.650664 1.081825 33 H 3.232730 2.148603 6.165631 12.289081 3.146427 34 H 3.241762 5.025680 1.920199 8.168915 4.381444 35 H 5.086012 6.137245 3.322344 10.949203 6.145970 36 H 6.887769 8.923062 3.350449 7.716746 8.187731 37 H 6.896488 9.106735 4.073180 5.635865 8.097499 38 H 8.087408 10.319548 5.836201 3.491699 9.123155 39 H 6.634081 8.687555 4.891993 3.494972 7.491766 40 H 5.129351 7.219068 2.524410 5.648661 6.218959 41 H 4.202754 4.560325 4.929563 10.713063 4.599589 42 H 7.145091 6.270088 8.284602 14.927877 7.155422 43 H 6.730291 6.118308 7.453595 14.711007 6.999408 44 H 3.259958 3.959145 4.090239 10.984708 4.117630 45 H 2.517239 4.185974 2.765740 9.229116 3.746818 46 H 5.642989 6.971456 2.991179 9.638880 6.673581 47 H 6.639224 7.929340 3.469879 10.543129 7.748051 48 H 6.090163 6.953726 4.180075 11.327880 6.995300 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522981 1.504239 2.481340 17 C 7.212312 4.789185 4.818858 3.915598 4.673361 18 C 6.673988 4.387657 4.272269 3.671221 4.347381 19 C 10.380635 8.974881 8.933160 8.921608 9.263527 20 C 7.389524 5.369203 5.285661 4.934194 5.478732 21 C 8.377037 6.411811 6.530863 6.146938 6.769667 22 C 9.257466 7.492596 7.598030 7.345313 7.885376 23 C 9.261806 7.685183 7.633256 7.544548 7.934303 24 C 8.377601 6.841139 6.601963 6.599744 6.872366 25 C 7.400261 5.641994 5.346221 5.237602 5.562127 26 C 3.316565 2.517996 1.524988 2.537873 2.998596 27 C 3.738425 3.586335 2.534189 3.623003 3.665289 28 C 4.405990 4.728159 3.809514 4.770663 4.657432 29 C 4.714832 5.088308 4.354032 5.125969 5.096026 30 C 4.381419 4.399277 3.851600 4.424445 4.636973 31 C 3.686107 3.113827 2.564739 3.127635 3.616818 32 H 3.131193 4.458311 5.221127 6.633466 7.639454 33 H 1.081077 2.860789 3.591899 4.875291 5.920103 34 H 4.387221 2.659585 1.923776 2.478442 3.075065 35 H 4.914168 2.738531 2.169110 1.093521 2.154688 36 H 8.130624 5.747295 5.878159 4.951789 5.672471 37 H 8.617689 6.563660 6.822159 6.313204 7.047744 38 H 10.093558 8.353482 8.559685 8.276410 8.864261 39 H 8.628649 7.298786 6.943579 7.075685 7.214181 40 H 6.852791 5.155107 4.629927 4.613452 4.790156 41 H 4.023695 3.825700 2.725091 3.862942 3.818323 42 H 5.547751 6.136480 5.437900 6.176760 6.059785 43 H 5.028734 5.080241 4.700942 5.099465 5.349545 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730560 4.176701 46 H 6.078975 4.224997 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297912 6.766871 27 C 4.873189 7.238630 6.555016 10.530685 7.372202 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222254 7.968544 12.737736 9.099771 31 C 4.533179 6.860411 6.616168 11.497041 7.771500 32 H 6.762824 7.931677 7.047685 8.894233 7.142141 33 H 5.733411 7.629110 7.224373 11.296838 8.087422 34 H 2.433858 4.184540 3.169451 7.105946 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829291 2.742229 2.729808 4.583454 2.163039 38 H 6.867091 5.070340 4.648683 2.674500 3.408210 39 H 6.186892 5.883303 4.634008 2.675855 3.408422 40 H 3.782716 4.034318 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275431 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520283 8.783566 8.671075 13.632537 9.877078 44 H 3.385059 5.144562 5.013263 9.890822 6.134793 45 H 2.553285 3.924048 3.538625 8.137526 4.485982 46 H 2.767200 4.798652 4.189576 8.574614 5.085546 47 H 2.690895 4.482727 4.394988 9.433035 5.580780 48 H 3.436289 5.707283 5.403943 10.242499 6.526977 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039563 9.081599 9.037358 7.929033 6.717917 27 C 8.704115 9.612668 9.368723 8.147020 7.061720 28 C 10.087424 10.996188 10.727833 9.484149 8.423177 29 C 10.850231 11.858674 11.716587 10.527367 9.385012 30 C 10.333485 11.441871 11.462630 10.367930 9.136647 31 C 8.979491 10.111664 10.193811 9.151509 7.888625 32 H 7.913724 8.364062 8.099002 7.338863 6.830117 33 H 9.102868 10.067571 10.128226 9.226189 8.169187 34 H 5.111070 6.005545 5.852683 4.735864 3.543501 35 H 6.804321 8.074473 8.403943 7.546632 6.171401 36 H 2.932412 4.252805 5.275471 5.287846 4.290947 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255296 9.049233 8.674142 7.400712 6.416706 42 H 11.927481 12.924907 12.753908 11.544065 10.423578 43 H 11.064543 12.225132 12.328824 11.279843 10.015878 44 H 7.099225 8.258174 8.572045 7.795119 6.558480 45 H 5.426094 6.528194 6.829003 6.110340 4.919265 46 H 6.442527 7.429541 7.308347 6.150663 4.920416 47 H 6.778749 7.934592 8.089227 7.123609 5.811802 48 H 7.832753 8.935567 8.935745 7.822570 6.540420 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641962 5.633942 6.461272 7.226123 7.233139 33 H 3.159582 3.675739 4.089464 4.089974 3.621210 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217937 37 H 8.342180 9.147970 10.518386 11.167566 10.526383 38 H 10.059771 10.636403 12.022197 12.855330 12.392430 39 H 8.152410 8.185659 9.468492 10.604076 10.586468 40 H 5.899033 6.126375 7.465018 8.475711 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871217 3.381105 2.164771 1.084457 44 H 2.740687 3.990158 4.929837 4.987095 4.052832 45 H 3.462661 4.491469 5.717442 6.140856 5.435489 46 H 3.324067 3.654134 4.734218 5.439199 5.222372 47 H 4.008190 4.727352 5.639128 5.959723 5.405591 48 H 2.666691 3.192150 3.927895 4.235059 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490849 0.000000 33 H 3.119217 4.162229 0.000000 34 H 4.435809 5.012590 4.964666 0.000000 35 H 2.833297 7.123864 4.786839 3.481434 0.000000 36 H 7.858161 8.734153 8.552666 5.226874 5.206686 37 H 9.148975 8.368013 9.279035 5.639156 6.817557 38 H 11.046147 9.117428 10.907629 7.028892 8.943161 39 H 9.447328 7.395243 9.501434 5.023907 8.084838 40 H 7.130740 6.469587 7.582244 2.759445 5.630027 41 H 3.369485 5.291248 4.230557 3.170953 4.522794 42 H 3.390732 8.010113 4.857158 6.933382 6.064862 43 H 2.136296 8.022617 4.128639 6.557717 4.576867 44 H 2.807664 5.154801 2.684977 3.642343 2.563056 45 H 4.106990 4.595871 3.790687 2.555953 3.020461 46 H 4.248094 7.417250 6.255347 2.653778 3.062839 47 H 4.428318 8.595655 6.840216 3.884644 2.513981 48 H 3.065000 7.890087 5.743620 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301827 4.959450 4.305411 0.000000 40 H 4.762710 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809943 10.094670 7.337681 5.436639 42 H 11.095403 12.250696 13.926895 11.579330 9.493999 43 H 9.730045 11.174307 13.144506 11.550555 9.240089 44 H 6.035821 7.110392 9.065752 8.310202 6.115972 45 H 4.829714 5.526724 7.346537 6.682393 4.607604 46 H 5.809677 6.878675 8.454969 6.376982 4.040937 47 H 5.372870 6.965426 8.864082 7.541874 5.154638 48 H 6.703384 8.112802 9.925004 8.087727 5.702612 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475166 5.987253 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494973 6.393853 6.057148 4.767435 4.407279 47 H 4.896813 6.873350 5.984934 4.911369 4.822664 48 H 3.556670 5.131637 4.543205 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499966220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108367.chk" B after Tr= 0.000004 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2924 1735. Error on total polarization charges = 0.00892 SCF Done: E(RAPF) = -1794.20610624 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 0.000000091 -0.000000177 2 9 0.000000224 0.000000662 0.000000427 3 9 0.000000104 0.000000818 0.000000148 4 8 0.000000054 0.000000022 -0.000000054 5 7 0.000000293 0.000000040 0.000000429 6 7 0.000000275 -0.000000261 0.000000440 7 7 0.000000334 -0.000000024 0.000000730 8 7 -0.000000263 0.000000030 -0.000000268 9 7 -0.000000524 -0.000001432 -0.000000829 10 6 0.000000259 -0.000000308 0.000000648 11 6 0.000000374 0.000000103 0.000000700 12 6 0.000000095 0.000000000 0.000000414 13 6 0.000000064 0.000000385 0.000000112 14 6 0.000000008 0.000000331 -0.000000033 15 6 -0.000000080 0.000000455 -0.000000273 16 6 0.000000156 0.000000062 -0.000000115 17 6 -0.000000165 -0.000000198 -0.000000119 18 6 -0.000000170 -0.000000361 -0.000000368 19 6 -0.000000263 -0.000001320 -0.000000554 20 6 -0.000000192 -0.000000587 -0.000000294 21 6 -0.000000222 -0.000000763 -0.000000350 22 6 -0.000000246 -0.000001023 -0.000000529 23 6 -0.000000395 -0.000001004 -0.000000607 24 6 -0.000000346 -0.000000786 -0.000000565 25 6 -0.000000168 -0.000000625 -0.000000452 26 6 0.000000071 0.000000527 0.000000212 27 6 0.000000109 0.000000562 0.000000126 28 6 0.000000151 0.000000732 0.000000266 29 6 0.000000184 0.000000997 0.000000333 30 6 0.000000276 0.000000923 0.000000367 31 6 0.000000215 0.000000696 0.000000361 32 1 0.000000284 -0.000000413 0.000000625 33 1 0.000000387 0.000000297 0.000000692 34 1 -0.000000093 0.000000005 -0.000000010 35 1 0.000000013 0.000000480 0.000000035 36 1 -0.000000130 -0.000000383 -0.000000257 37 1 -0.000000202 -0.000000760 -0.000000318 38 1 -0.000000287 -0.000001198 -0.000000482 39 1 -0.000000334 -0.000000834 -0.000000615 40 1 -0.000000253 -0.000000406 -0.000000459 41 1 0.000000041 0.000000422 0.000000025 42 1 0.000000250 0.000001132 0.000000416 43 1 0.000000287 0.000001076 0.000000524 44 1 0.000000232 0.000000250 0.000000369 45 1 0.000000114 -0.000000094 0.000000286 46 1 -0.000000193 0.000000412 -0.000000379 47 1 -0.000000174 0.000000571 -0.000000367 48 1 -0.000000071 0.000000699 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001432 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000038 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -4.32D-11 DEPred=-1.07D-11 R= 4.03D+00 Trust test= 4.03D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00284 0.00320 0.00398 0.00547 Eigenvalues --- 0.00814 0.00946 0.01303 0.01485 0.01640 Eigenvalues --- 0.01795 0.01920 0.02052 0.02067 0.02080 Eigenvalues --- 0.02129 0.02143 0.02155 0.02176 0.02186 Eigenvalues --- 0.02197 0.02202 0.02213 0.02229 0.02234 Eigenvalues --- 0.02255 0.02267 0.02282 0.02294 0.02424 Eigenvalues --- 0.02488 0.02501 0.03117 0.04614 0.04728 Eigenvalues --- 0.04889 0.05185 0.05516 0.05562 0.05585 Eigenvalues --- 0.05849 0.06099 0.06251 0.06655 0.07322 Eigenvalues --- 0.07440 0.08458 0.08709 0.09849 0.12597 Eigenvalues --- 0.15027 0.15460 0.15737 0.15943 0.15973 Eigenvalues --- 0.15993 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16033 0.16109 0.16224 0.16982 0.18717 Eigenvalues --- 0.19270 0.19452 0.20772 0.21832 0.22041 Eigenvalues --- 0.22363 0.22662 0.23003 0.23395 0.23714 Eigenvalues --- 0.23993 0.24451 0.24665 0.24841 0.24998 Eigenvalues --- 0.25061 0.25211 0.25804 0.26231 0.26952 Eigenvalues --- 0.27185 0.28770 0.29386 0.30109 0.31232 Eigenvalues --- 0.32581 0.33573 0.34445 0.34495 0.34535 Eigenvalues --- 0.34696 0.34736 0.34827 0.34973 0.35353 Eigenvalues --- 0.35415 0.35444 0.35462 0.35500 0.35530 Eigenvalues --- 0.35719 0.35975 0.36149 0.36540 0.36811 Eigenvalues --- 0.39582 0.40729 0.41121 0.42139 0.42330 Eigenvalues --- 0.43221 0.44372 0.45332 0.45603 0.46492 Eigenvalues --- 0.46767 0.46946 0.47197 0.47472 0.47588 Eigenvalues --- 0.47938 0.48431 0.49195 0.51276 0.52237 Eigenvalues --- 0.52702 0.53910 0.54310 0.56559 0.59341 Eigenvalues --- 0.64379 0.67887 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.44782189D-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= 2.25815734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 0.00000 0.00000 0.00000 0.00000 3.28437 R2 3.24098 0.00000 0.00000 0.00000 0.00000 3.24098 R3 2.56070 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.53955 -0.00000 0.00000 -0.00000 -0.00000 2.53955 R5 2.65157 0.00000 0.00000 0.00000 0.00000 2.65157 R6 1.84662 0.00000 0.00000 0.00000 0.00000 1.84662 R7 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R8 2.54404 0.00000 0.00000 -0.00000 -0.00000 2.54404 R9 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R10 2.49765 -0.00000 0.00000 -0.00000 -0.00000 2.49765 R11 2.56659 0.00000 0.00000 0.00000 0.00000 2.56659 R12 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R13 2.46541 -0.00000 0.00000 -0.00000 -0.00000 2.46541 R14 2.60515 0.00000 0.00000 -0.00000 -0.00000 2.60515 R15 2.19778 -0.00000 0.00000 -0.00000 -0.00000 2.19778 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R18 2.93710 -0.00000 0.00000 -0.00000 -0.00000 2.93710 R19 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R20 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R21 2.95981 -0.00000 0.00000 0.00000 0.00000 2.95981 R22 2.88181 -0.00000 0.00000 -0.00000 -0.00000 2.88181 R23 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R24 2.84260 -0.00000 0.00000 -0.00000 -0.00000 2.84260 R25 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R28 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R29 2.59244 0.00000 0.00000 0.00000 0.00000 2.59244 R30 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R31 2.77708 0.00000 0.00000 0.00000 0.00000 2.77708 R32 2.70101 0.00000 0.00000 0.00000 0.00000 2.70101 R33 2.65131 0.00000 0.00000 -0.00000 -0.00000 2.65131 R34 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R37 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.64880 -0.00000 0.00000 0.00000 0.00000 2.64880 R40 2.61960 -0.00000 0.00000 -0.00000 -0.00000 2.61960 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04883 R43 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R44 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R45 2.62053 -0.00000 0.00000 -0.00000 -0.00000 2.62053 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R48 2.62933 -0.00000 0.00000 -0.00000 -0.00000 2.62933 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61842 0.00000 0.00000 0.00000 0.00000 2.61842 R51 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.85815 -0.00000 0.00000 -0.00000 -0.00000 1.85815 A3 1.91339 -0.00000 0.00000 0.00000 0.00000 1.91339 A4 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A5 2.25932 -0.00000 0.00000 0.00000 0.00000 2.25932 A6 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A7 1.78471 -0.00000 0.00000 -0.00000 -0.00000 1.78471 A8 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A12 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A13 2.14606 0.00000 0.00000 0.00000 0.00000 2.14606 A14 2.20847 -0.00000 0.00000 -0.00000 -0.00000 2.20847 A15 1.96934 0.00000 0.00000 -0.00000 -0.00000 1.96934 A16 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A17 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.91203 -0.00000 0.00000 0.00000 0.00000 1.91203 A20 1.89531 0.00000 0.00000 0.00000 0.00000 1.89531 A21 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A22 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A23 1.87141 0.00000 0.00000 0.00000 0.00000 1.87141 A24 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A25 1.91486 -0.00000 0.00000 -0.00000 -0.00000 1.91486 A26 1.92615 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A27 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A28 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A29 1.88420 -0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.91088 -0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A32 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A33 1.92406 0.00000 0.00000 0.00000 0.00000 1.92406 A34 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A35 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89552 -0.00000 0.00000 -0.00000 -0.00000 1.89552 A38 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A39 1.98171 -0.00000 0.00000 -0.00000 -0.00000 1.98171 A40 2.14231 0.00000 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D84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D85 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00633 D86 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D87 -3.11634 -0.00000 0.00000 0.00000 0.00000 -3.11634 D88 0.01571 0.00000 0.00000 0.00000 0.00000 0.01571 D89 3.13946 0.00000 0.00000 0.00000 0.00000 3.13947 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D91 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D92 -3.13089 -0.00000 0.00000 0.00000 0.00000 -3.13089 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D94 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D96 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D97 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.12804 -0.00000 0.00000 -0.00000 -0.00000 -3.12804 D102 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D103 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01117 D106 3.12823 0.00000 0.00000 0.00000 0.00000 3.12823 D107 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D108 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D109 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D110 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D111 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D112 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D115 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D116 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D120 0.00115 0.00000 0.00000 -0.00000 -0.00000 0.00115 D121 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D122 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D123 -0.00347 0.00000 0.00000 -0.00000 -0.00000 -0.00347 D124 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.214635D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.738 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7151 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3551 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3439 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4031 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9772 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3504 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3462 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4455 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3217 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3582 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3216 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3046 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3786 -DE/DX = 0.0 ! ! R15 R(9,19) 1.163 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0811 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5542 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0913 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0914 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5663 -DE/DX = 0.0 ! ! R22 R(13,26) 1.525 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5344 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5042 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0935 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0924 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0931 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0927 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3719 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0805 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4696 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4293 -DE/DX = 0.0 ! ! R33 R(20,21) 1.403 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4024 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3852 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0851 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4027 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4017 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3862 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0842 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3959 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3967 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3867 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0827 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3865 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3914 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0842 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3856 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0845 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6103 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.4639 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6293 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.8965 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4492 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3966 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2563 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3689 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2167 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5387 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2432 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5009 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.96 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5361 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8347 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.8099 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4214 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4738 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5515 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.5934 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.9038 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3427 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2237 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2751 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.7135 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3601 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5372 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4911 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9567 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4853 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9974 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2932 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2407 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3828 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6322 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.663 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.605 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2548 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5435 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7454 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6939 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4792 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6697 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8351 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9927 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6659 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3356 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2137 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9436 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8426 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8371 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.227 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.927 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7901 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.303 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9046 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9886 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1012 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9099 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7912 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9077 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3008 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8265 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3238 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8481 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3008 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.702 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9924 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0413 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5427 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.416 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6207 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9571 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4222 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1664 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3569 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4767 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3205 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4434 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2361 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3724 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5703 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0572 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9602 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0588 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.042 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5853 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3897 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.2829 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.5539 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.0213 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.2478 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1146 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.4607 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1751 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5867 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.3372 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.2512 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.7439 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.275 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.4317 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.2386 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.7424 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.5858 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0213 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5457 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.079 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6378 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1488 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5344 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4648 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.9922 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7836 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9594 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.6055 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.8233 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.0566 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.6549 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.1273 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.9928 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.7566 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.4612 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.5813 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.3762 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.6504 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.9025 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.6728 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3006 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.9515 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.9463 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.9729 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.775 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.7528 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.9297 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.5678 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6091 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.9683 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8549 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6816 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7378 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4628 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.9234 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.1329 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.9323 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7861 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.1577 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6417 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.2938 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.3114 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.4805 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9144 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.2475 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.3576 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7363 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8472 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.7979 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.313 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.3834 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.7077 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.5513 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.3575 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3019 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7963 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6079 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2939 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4819 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0484 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4291 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9594 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3625 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8158 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5534 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8999 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8781 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0687 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4226 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3869 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9461 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1434 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2446 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9526 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0082 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5361 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7937 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2659 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.2233 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7198 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0006 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9425 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6402 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.2343 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8426 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0319 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9779 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0299 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0352 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9726 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9786 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0011 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0293 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9911 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0016 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9545 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9778 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0661 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8439 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0327 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.199 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9244 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964723 7.977456 6.695193 2 9 0 -2.003124 10.812780 2.790491 3 9 0 2.382332 9.359613 -0.049473 4 8 0 1.084525 8.430847 4.470814 5 7 0 1.112618 11.208229 5.094552 6 7 0 2.114132 10.936089 5.958476 7 7 0 2.699039 12.629215 4.575606 8 7 0 -0.487530 7.380558 6.491536 9 7 0 3.764029 4.202922 11.977360 10 6 0 3.038419 11.812919 5.606689 11 6 0 1.479358 12.215161 4.279704 12 6 0 -0.110884 10.438683 5.110350 13 6 0 -0.054232 9.196516 4.177880 14 6 0 -1.351270 8.341294 4.376552 15 6 0 -1.364436 7.115305 3.453919 16 6 0 -1.472847 7.893717 5.807505 17 6 0 -2.182972 7.278218 8.052153 18 6 0 -0.862872 7.032146 7.771469 19 6 0 2.980640 4.685593 11.266073 20 6 0 0.124823 6.437176 8.682566 21 6 0 -0.109522 6.367891 10.064134 22 6 0 0.820627 5.792452 10.914127 23 6 0 2.016765 5.277920 10.392554 24 6 0 2.266465 5.349277 9.015134 25 6 0 1.326689 5.924094 8.173677 26 6 0 0.066392 9.648061 2.726280 27 6 0 1.183167 9.291827 1.968383 28 6 0 1.294974 9.718860 0.653793 29 6 0 0.327565 10.500711 0.041347 30 6 0 -0.791196 10.863468 0.784801 31 6 0 -0.900685 10.436261 2.098353 32 1 0 3.989787 11.868460 6.118703 33 1 0 0.834737 12.611519 3.507635 34 1 0 0.911036 7.992836 5.326936 35 1 0 -2.211546 8.973729 4.140463 36 1 0 -2.733158 7.070290 8.958598 37 1 0 -1.019399 6.782787 10.485354 38 1 0 0.631879 5.746161 11.981245 39 1 0 3.191860 4.952040 8.611908 40 1 0 1.515557 5.972982 7.107182 41 1 0 1.958830 8.682237 2.414583 42 1 0 0.449150 10.815775 -0.988875 43 1 0 -1.580372 11.473023 0.358551 44 1 0 -0.939871 11.090002 4.828566 45 1 0 -0.258174 10.114517 6.141992 46 1 0 -0.481619 6.497545 3.633669 47 1 0 -2.257031 6.511273 3.636142 48 1 0 -1.367290 7.422578 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717332 5.423035 0.000000 4 O 4.642180 4.246253 4.793736 0.000000 5 N 5.442853 3.895244 5.611644 2.846698 0.000000 6 N 5.923768 5.196454 6.217126 3.090221 1.350354 7 N 7.629529 5.347561 5.672914 4.499325 2.192085 8 N 2.556217 5.270190 7.411988 2.767269 4.377568 9 N 9.350107 12.702316 13.158467 9.022379 10.172382 10 C 7.206479 5.860751 6.200107 4.067717 2.082461 11 C 6.598681 4.038826 5.264152 3.809652 1.346250 12 C 4.088247 3.016996 5.831320 2.422687 1.445478 13 C 4.036574 2.887098 4.882003 1.403149 2.499763 14 C 2.848106 3.008113 5.879323 2.439262 3.847802 15 C 3.716192 3.810430 5.599012 2.960091 5.057618 16 C 1.738015 4.231370 7.163480 2.935200 4.263674 17 C 1.715053 6.341180 9.529457 4.983079 5.920583 18 C 2.543572 6.356376 8.781548 4.079588 5.339299 19 C 8.190033 11.585154 12.257488 7.987348 9.171802 20 C 3.983391 7.641375 9.480795 4.757584 6.050828 21 C 4.700280 8.732047 10.837194 6.080030 7.044093 22 C 6.074744 9.958450 11.634607 6.967571 7.955083 23 C 6.765589 10.226707 11.217387 6.773258 8.003428 24 C 6.297204 9.318017 9.912786 5.616396 7.143504 25 C 4.981809 7.997849 8.974261 4.478130 6.119552 26 C 5.266009 2.375624 3.626511 2.358306 3.022818 27 C 6.424585 3.625135 2.348262 2.648240 3.667493 28 C 7.594474 4.079165 1.343870 4.033971 4.687411 29 C 7.840896 3.617635 2.352110 4.947474 5.162535 30 C 6.927194 2.343956 3.609552 4.798193 4.724121 31 C 5.606864 1.355061 4.068234 3.686640 3.691414 32 H 7.989835 6.935880 6.850154 4.793043 3.124563 33 H 6.787559 3.435580 5.061913 4.297456 2.136527 34 H 4.110215 4.783091 5.739212 0.977188 3.230075 35 H 2.843674 2.290845 6.229622 3.356775 4.117444 36 H 2.449403 7.251533 10.609174 6.046985 6.844223 37 H 4.424572 8.741823 11.366370 6.581587 7.293200 38 H 6.771748 10.820528 12.683032 7.988680 8.802945 39 H 7.122531 9.758331 9.752002 5.804448 7.472278 40 H 4.925500 7.378250 7.964815 3.630059 5.623242 41 H 6.562143 4.514155 2.590321 2.248487 3.778749 42 H 8.874429 4.505248 2.596166 5.991643 6.132071 43 H 7.368070 2.555185 4.509547 5.767774 5.454541 44 H 4.155992 2.315407 6.150328 3.361141 2.073026 45 H 3.492631 3.842523 6.773211 2.725879 2.042647 46 H 4.210568 4.652653 5.473498 2.625124 5.183273 47 H 3.465302 4.391191 6.574229 3.943024 5.961786 48 H 4.611163 3.470752 4.882387 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 4.437860 6.432216 0.000000 9 N 9.180668 11.265993 7.633308 0.000000 10 C 1.321701 1.358178 5.732460 9.951082 0.000000 11 C 2.203915 1.321597 5.668707 11.343263 2.086470 12 C 2.432576 3.602784 3.376635 10.052636 3.471741 13 C 3.301278 4.418383 2.972954 10.017335 4.295526 14 C 4.609170 5.901769 2.478350 10.053094 5.730164 15 C 5.742093 6.940693 3.172766 10.364950 6.788750 16 C 4.705872 6.430174 1.304637 8.894602 5.979297 17 C 6.019020 8.034524 2.306626 7.760896 7.335308 18 C 5.233571 7.363961 1.378587 6.863107 6.539276 19 C 8.245612 10.389551 6.487468 1.163013 9.101140 20 C 5.623009 7.863527 2.462835 5.393643 6.844609 21 C 6.532189 8.787271 3.732539 4.832382 7.708871 22 C 7.258693 9.510342 4.877773 3.510083 8.326676 23 C 7.189256 9.399144 5.090238 2.592327 8.164221 24 C 6.370152 8.537800 4.251958 3.511639 7.347931 25 C 5.535998 7.732277 2.870936 4.834363 6.648136 26 C 4.037245 4.386128 4.430074 11.353614 4.670793 27 C 4.414876 4.498181 5.186818 11.521173 4.799493 28 C 5.503847 5.081553 6.536377 12.835302 5.652951 29 C 6.196272 5.542014 7.211426 13.926228 6.328005 30 C 5.934064 5.446999 6.692510 13.798055 6.230409 31 C 4.923363 4.889156 5.367316 12.578111 5.451619 32 H 2.100731 2.150797 6.350326 9.650664 1.081825 33 H 3.232730 2.148603 6.165631 12.289081 3.146427 34 H 3.241762 5.025680 1.920199 8.168915 4.381444 35 H 5.086012 6.137245 3.322344 10.949203 6.145970 36 H 6.887769 8.923062 3.350449 7.716746 8.187731 37 H 6.896488 9.106735 4.073180 5.635865 8.097499 38 H 8.087408 10.319548 5.836201 3.491699 9.123155 39 H 6.634081 8.687555 4.891993 3.494972 7.491766 40 H 5.129351 7.219068 2.524410 5.648661 6.218959 41 H 4.202754 4.560325 4.929563 10.713063 4.599589 42 H 7.145091 6.270088 8.284602 14.927877 7.155422 43 H 6.730291 6.118308 7.453595 14.711007 6.999408 44 H 3.259958 3.959145 4.090239 10.984708 4.117630 45 H 2.517239 4.185974 2.765740 9.229116 3.746818 46 H 5.642989 6.971456 2.991179 9.638880 6.673581 47 H 6.639224 7.929340 3.469879 10.543129 7.748051 48 H 6.090163 6.953726 4.180075 11.327880 6.995300 11 12 13 14 15 11 C 0.000000 12 C 2.524821 0.000000 13 C 3.387401 1.554248 0.000000 14 C 4.798820 2.544809 1.566263 0.000000 15 C 5.897256 3.919183 2.563630 1.534430 0.000000 16 C 5.452024 2.969481 2.522981 1.504239 2.481340 17 C 7.212312 4.789185 4.818858 3.915598 4.673361 18 C 6.673988 4.387657 4.272269 3.671221 4.347381 19 C 10.380635 8.974881 8.933160 8.921608 9.263527 20 C 7.389524 5.369203 5.285661 4.934194 5.478732 21 C 8.377037 6.411811 6.530863 6.146938 6.769667 22 C 9.257466 7.492596 7.598030 7.345313 7.885376 23 C 9.261806 7.685183 7.633256 7.544548 7.934303 24 C 8.377601 6.841139 6.601963 6.599744 6.872366 25 C 7.400261 5.641994 5.346221 5.237602 5.562127 26 C 3.316565 2.517996 1.524988 2.537873 2.998596 27 C 3.738425 3.586335 2.534189 3.623003 3.665289 28 C 4.405990 4.728159 3.809514 4.770663 4.657432 29 C 4.714832 5.088308 4.354032 5.125969 5.096026 30 C 4.381419 4.399277 3.851600 4.424445 4.636973 31 C 3.686107 3.113827 2.564739 3.127635 3.616818 32 H 3.131193 4.458311 5.221127 6.633466 7.639454 33 H 1.081077 2.860789 3.591899 4.875291 5.920103 34 H 4.387221 2.659585 1.923776 2.478442 3.075065 35 H 4.914168 2.738531 2.169110 1.093521 2.154688 36 H 8.130624 5.747295 5.878159 4.951789 5.672471 37 H 8.617689 6.563660 6.822159 6.313204 7.047744 38 H 10.093558 8.353482 8.559685 8.276410 8.864261 39 H 8.628649 7.298786 6.943579 7.075685 7.214181 40 H 6.852791 5.155107 4.629927 4.613452 4.790156 41 H 4.023695 3.825700 2.725091 3.862942 3.818323 42 H 5.547751 6.136480 5.437900 6.176760 6.059785 43 H 5.028734 5.080241 4.700942 5.099465 5.349545 44 H 2.723950 1.091256 2.189300 2.815841 4.227071 45 H 3.301491 1.091359 2.177626 2.730560 4.176701 46 H 6.078975 4.224997 2.786265 2.169696 1.092385 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830725 2.174882 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229692 1.371860 0.000000 19 C 7.740902 6.611646 5.700101 0.000000 20 C 3.597226 2.535880 1.469567 4.230631 0.000000 21 C 4.722890 3.029184 2.503015 3.718048 1.403015 22 C 5.979375 4.406813 3.774561 2.452480 2.424805 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764506 2.453008 2.425027 25 C 4.161199 3.763793 2.486710 3.719187 1.402391 26 C 3.865350 6.248258 5.758514 10.297912 6.766871 27 C 4.873189 7.238630 6.555016 10.530685 7.372202 28 C 6.128028 8.531623 7.907974 11.865738 8.752137 29 C 6.579246 8.992234 8.555867 12.916999 9.551129 30 C 5.874659 8.222254 7.968544 12.737736 9.099771 31 C 4.533179 6.860411 6.616168 11.497041 7.771500 32 H 6.762824 7.931677 7.047685 8.894233 7.142141 33 H 5.733411 7.629110 7.224373 11.296838 8.087422 34 H 2.433858 4.184540 3.169451 7.105946 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607473 2.940253 37 H 4.829291 2.742229 2.729808 4.583454 2.163039 38 H 6.867091 5.070340 4.648683 2.674500 3.408210 39 H 6.186892 5.883303 4.634008 2.675855 3.408422 40 H 3.782716 4.034318 2.687011 4.593496 2.152080 41 H 4.889794 7.134984 6.275431 9.765558 6.905902 42 H 7.643512 10.058955 9.632283 13.934537 10.621397 43 H 6.520283 8.783566 8.671075 13.632537 9.877078 44 H 3.385059 5.144562 5.013263 9.890822 6.134793 45 H 2.553285 3.924048 3.538625 8.137526 4.485982 46 H 2.767200 4.798652 4.189576 8.574614 5.085546 47 H 2.690895 4.482727 4.394988 9.433035 5.580780 48 H 3.436289 5.707283 5.403943 10.242499 6.526977 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411845 1.402687 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789892 2.411879 1.386234 0.000000 26 C 8.039563 9.081599 9.037358 7.929033 6.717917 27 C 8.704115 9.612668 9.368723 8.147020 7.061720 28 C 10.087424 10.996188 10.727833 9.484149 8.423177 29 C 10.850231 11.858674 11.716587 10.527367 9.385012 30 C 10.333485 11.441871 11.462630 10.367930 9.136647 31 C 8.979491 10.111664 10.193811 9.151509 7.888625 32 H 7.913724 8.364062 8.099002 7.338863 6.830117 33 H 9.102868 10.067571 10.128226 9.226189 8.169187 34 H 5.111070 6.005545 5.852683 4.735864 3.543501 35 H 6.804321 8.074473 8.403943 7.546632 6.171401 36 H 2.932412 4.252805 5.275471 5.287846 4.290947 37 H 1.085100 2.133145 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409869 3.874532 39 H 3.874625 3.410169 2.158181 1.084779 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084191 41 H 8.255296 9.049233 8.674142 7.400712 6.416706 42 H 11.927481 12.924907 12.753908 11.544065 10.423578 43 H 11.064543 12.225132 12.328824 11.279843 10.015878 44 H 7.099225 8.258174 8.572045 7.795119 6.558480 45 H 5.426094 6.528194 6.829003 6.110340 4.919265 46 H 6.442527 7.429541 7.308347 6.150663 4.920416 47 H 6.778749 7.934592 8.089227 7.123609 5.811802 48 H 7.832753 8.935567 8.935745 7.822570 6.540420 26 27 28 29 30 26 C 0.000000 27 C 1.395885 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829149 2.430416 1.386456 0.000000 30 C 2.445814 2.787298 2.383148 1.391381 0.000000 31 C 1.396707 2.380979 2.724397 2.396669 1.385608 32 H 5.641962 5.633942 6.461272 7.226123 7.233139 33 H 3.159582 3.675739 4.089464 4.089974 3.621210 34 H 3.196342 3.611274 4.996482 5.879397 5.636408 35 H 2.764714 4.042672 5.000778 5.057817 4.104750 36 H 7.302341 8.314802 9.602634 10.032606 9.217937 37 H 8.342180 9.147970 10.518386 11.167566 10.526383 38 H 10.059771 10.636403 12.022197 12.855330 12.392430 39 H 8.152410 8.185659 9.468492 10.604076 10.586468 40 H 5.899033 6.126375 7.465018 8.475711 8.319282 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913110 3.406843 2.148720 1.084162 2.164869 43 H 3.412984 3.871217 3.381105 2.164771 1.084457 44 H 2.740687 3.990158 4.929837 4.987095 4.052832 45 H 3.462661 4.491469 5.717442 6.140856 5.435489 46 H 3.324067 3.654134 4.734218 5.439199 5.222372 47 H 4.008190 4.727352 5.639128 5.959723 5.405591 48 H 2.666691 3.192150 3.927895 4.235059 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490849 0.000000 33 H 3.119217 4.162229 0.000000 34 H 4.435809 5.012590 4.964666 0.000000 35 H 2.833297 7.123864 4.786839 3.481434 0.000000 36 H 7.858161 8.734153 8.552666 5.226874 5.206686 37 H 9.148975 8.368013 9.279035 5.639156 6.817557 38 H 11.046147 9.117428 10.907629 7.028892 8.943161 39 H 9.447328 7.395243 9.501434 5.023907 8.084838 40 H 7.130740 6.469587 7.582244 2.759445 5.630027 41 H 3.369485 5.291248 4.230557 3.170953 4.522794 42 H 3.390732 8.010113 4.857158 6.933382 6.064862 43 H 2.136296 8.022617 4.128639 6.557717 4.576867 44 H 2.807664 5.154801 2.684977 3.642343 2.563056 45 H 4.106990 4.595871 3.790687 2.555953 3.020461 46 H 4.248094 7.417250 6.255347 2.653778 3.062839 47 H 4.428318 8.595655 6.840216 3.884644 2.513981 48 H 3.065000 7.890087 5.743620 3.748585 2.475806 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457439 0.000000 39 H 6.301827 4.959450 4.305411 0.000000 40 H 4.762710 4.300445 4.958712 2.473159 0.000000 41 H 8.212019 8.809943 10.094670 7.337681 5.436639 42 H 11.095403 12.250696 13.926895 11.579330 9.493999 43 H 9.730045 11.174307 13.144506 11.550555 9.240089 44 H 6.035821 7.110392 9.065752 8.310202 6.115972 45 H 4.829714 5.526724 7.346537 6.682393 4.607604 46 H 5.809677 6.878675 8.454969 6.376982 4.040937 47 H 5.372870 6.965426 8.864082 7.541874 5.154638 48 H 6.703384 8.112802 9.925004 8.087727 5.702612 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475166 5.987253 4.531884 0.000000 45 H 4.567287 7.200093 6.086209 1.772392 0.000000 46 H 3.494973 6.393853 6.057148 4.767435 4.407279 47 H 4.896813 6.873350 5.984934 4.911369 4.822664 48 H 3.556670 5.131637 4.543205 4.416433 4.737036 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02071 -24.77381 -24.76023 -19.19438 -14.46358 Alpha occ. eigenvalues -- -14.39834 -14.39414 -14.37840 -14.36331 -10.30964 Alpha occ. eigenvalues -- -10.30479 -10.30313 -10.30187 -10.27683 -10.27397 Alpha occ. eigenvalues -- -10.26702 -10.26355 -10.26334 -10.26299 -10.25560 Alpha occ. eigenvalues -- -10.25476 -10.24938 -10.24696 -10.24516 -10.24440 Alpha occ. eigenvalues -- -10.23865 -10.23701 -10.23559 -10.23456 -10.23063 Alpha occ. eigenvalues -- -10.21061 -8.03719 -5.98365 -5.97994 -5.97728 Alpha occ. eigenvalues -- -1.25826 -1.24829 -1.10587 -1.06135 -1.01124 Alpha occ. eigenvalues -- -0.93361 -0.92712 -0.90257 -0.90014 -0.86524 Alpha occ. eigenvalues -- -0.84845 -0.83823 -0.82187 -0.79797 -0.78776 Alpha occ. eigenvalues -- -0.77648 -0.76004 -0.75269 -0.69280 -0.68049 Alpha occ. eigenvalues -- -0.66458 -0.65035 -0.64601 -0.64126 -0.62272 Alpha occ. eigenvalues -- -0.61133 -0.60852 -0.57988 -0.57746 -0.56043 Alpha occ. eigenvalues -- -0.55304 -0.55086 -0.53882 -0.53045 -0.51535 Alpha occ. eigenvalues -- -0.50434 -0.49551 -0.49333 -0.48597 -0.47815 Alpha occ. eigenvalues -- -0.47576 -0.47393 -0.46232 -0.45773 -0.45475 Alpha occ. eigenvalues -- -0.45016 -0.44779 -0.44379 -0.43847 -0.43706 Alpha occ. eigenvalues -- -0.42777 -0.42197 -0.41758 -0.41166 -0.39693 Alpha occ. eigenvalues -- -0.39571 -0.39192 -0.39023 -0.38214 -0.37887 Alpha occ. eigenvalues -- -0.37456 -0.36997 -0.36575 -0.35846 -0.35336 Alpha occ. eigenvalues -- -0.34680 -0.34157 -0.31685 -0.31182 -0.30130 Alpha occ. eigenvalues -- -0.29920 -0.29664 -0.28992 -0.28479 -0.27757 Alpha occ. eigenvalues -- -0.26891 -0.25426 -0.24538 Alpha virt. eigenvalues -- -0.06935 -0.03901 -0.02460 -0.01968 -0.00399 Alpha virt. eigenvalues -- 0.00751 0.01037 0.02959 0.03170 0.05551 Alpha virt. eigenvalues -- 0.07890 0.08674 0.09951 0.10173 0.10665 Alpha virt. eigenvalues -- 0.11837 0.12565 0.13261 0.13487 0.14154 Alpha virt. eigenvalues -- 0.15048 0.15081 0.15629 0.16006 0.16860 Alpha virt. eigenvalues -- 0.17075 0.17250 0.17641 0.18030 0.18140 Alpha virt. eigenvalues -- 0.18527 0.19401 0.19657 0.20417 0.21249 Alpha virt. eigenvalues -- 0.22239 0.22797 0.23172 0.23665 0.24556 Alpha virt. eigenvalues -- 0.25152 0.25845 0.26316 0.26939 0.27804 Alpha virt. eigenvalues -- 0.28514 0.29820 0.30151 0.31088 0.31691 Alpha virt. eigenvalues -- 0.32547 0.33135 0.33858 0.34729 0.36310 Alpha virt. eigenvalues -- 0.36967 0.38578 0.39059 0.39908 0.40464 Alpha virt. eigenvalues -- 0.43303 0.43373 0.44567 0.46804 0.47703 Alpha virt. eigenvalues -- 0.48746 0.49340 0.50106 0.50652 0.51321 Alpha virt. eigenvalues -- 0.51777 0.52804 0.53152 0.53331 0.53921 Alpha virt. eigenvalues -- 0.54016 0.54942 0.55110 0.55738 0.56215 Alpha virt. eigenvalues -- 0.56604 0.57238 0.57601 0.58107 0.58540 Alpha virt. eigenvalues -- 0.58626 0.58953 0.59253 0.59837 0.59986 Alpha virt. eigenvalues -- 0.60085 0.60902 0.61148 0.61928 0.62391 Alpha virt. eigenvalues -- 0.63556 0.63707 0.65060 0.65424 0.65788 Alpha virt. eigenvalues -- 0.66033 0.66216 0.66843 0.67797 0.68519 Alpha virt. eigenvalues -- 0.70025 0.70353 0.70867 0.71625 0.72597 Alpha virt. eigenvalues -- 0.72790 0.73797 0.74276 0.75107 0.76675 Alpha virt. eigenvalues -- 0.76880 0.77610 0.78304 0.78503 0.78803 Alpha virt. eigenvalues -- 0.79500 0.79680 0.79928 0.80541 0.81548 Alpha virt. eigenvalues -- 0.81989 0.82302 0.82571 0.82941 0.84035 Alpha virt. eigenvalues -- 0.84189 0.84406 0.85141 0.85506 0.86327 Alpha virt. eigenvalues -- 0.86824 0.87242 0.87859 0.88295 0.88478 Alpha virt. eigenvalues -- 0.89078 0.89405 0.90160 0.90771 0.91809 Alpha virt. eigenvalues -- 0.92446 0.92627 0.93733 0.94348 0.94602 Alpha virt. eigenvalues -- 0.95536 0.96369 0.96599 0.97901 0.98608 Alpha virt. eigenvalues -- 1.00259 1.00620 1.01729 1.02023 1.02339 Alpha virt. eigenvalues -- 1.03308 1.04954 1.06855 1.09044 1.10230 Alpha virt. eigenvalues -- 1.10590 1.10711 1.11482 1.11966 1.12979 Alpha virt. eigenvalues -- 1.13818 1.14920 1.16626 1.17170 1.17869 Alpha virt. eigenvalues -- 1.18872 1.19951 1.20532 1.20868 1.21817 Alpha virt. eigenvalues -- 1.22624 1.23560 1.24889 1.26614 1.27310 Alpha virt. eigenvalues -- 1.28299 1.28671 1.29156 1.30821 1.31016 Alpha virt. eigenvalues -- 1.32807 1.33395 1.34591 1.35119 1.35593 Alpha virt. eigenvalues -- 1.36345 1.36759 1.37211 1.37501 1.37641 Alpha virt. eigenvalues -- 1.38275 1.39180 1.40218 1.40824 1.42086 Alpha virt. eigenvalues -- 1.43117 1.43270 1.44051 1.45442 1.46943 Alpha virt. eigenvalues -- 1.47153 1.48379 1.49088 1.50329 1.50592 Alpha virt. eigenvalues -- 1.51078 1.52066 1.52216 1.53941 1.54199 Alpha virt. eigenvalues -- 1.55257 1.56768 1.59423 1.60494 1.62904 Alpha virt. eigenvalues -- 1.63466 1.66206 1.66372 1.68338 1.69355 Alpha virt. eigenvalues -- 1.70453 1.73446 1.74805 1.75083 1.75844 Alpha virt. eigenvalues -- 1.76742 1.77118 1.77661 1.78987 1.79672 Alpha virt. eigenvalues -- 1.80103 1.80584 1.81689 1.81827 1.83014 Alpha virt. eigenvalues -- 1.83016 1.84104 1.85109 1.85886 1.86746 Alpha virt. eigenvalues -- 1.87084 1.88261 1.88687 1.89606 1.90461 Alpha virt. eigenvalues -- 1.91444 1.92120 1.92621 1.93257 1.93469 Alpha virt. eigenvalues -- 1.93968 1.94083 1.94755 1.95339 1.96195 Alpha virt. eigenvalues -- 1.96398 1.96905 1.97251 1.97900 1.98569 Alpha virt. eigenvalues -- 2.00304 2.00778 2.02457 2.03063 2.04755 Alpha virt. eigenvalues -- 2.05053 2.06209 2.06478 2.07173 2.07957 Alpha virt. eigenvalues -- 2.09386 2.09761 2.10507 2.11198 2.11397 Alpha virt. eigenvalues -- 2.11900 2.13469 2.14592 2.15186 2.16213 Alpha virt. eigenvalues -- 2.16741 2.18344 2.20724 2.22438 2.22673 Alpha virt. eigenvalues -- 2.23308 2.24160 2.24864 2.26338 2.26564 Alpha virt. eigenvalues -- 2.27507 2.28324 2.28793 2.29257 2.30067 Alpha virt. eigenvalues -- 2.30400 2.31758 2.32267 2.32631 2.33464 Alpha virt. eigenvalues -- 2.34883 2.35285 2.35953 2.36487 2.37216 Alpha virt. eigenvalues -- 2.39039 2.39686 2.40157 2.40300 2.41179 Alpha virt. eigenvalues -- 2.41426 2.43487 2.44402 2.44935 2.45676 Alpha virt. eigenvalues -- 2.47587 2.48670 2.49081 2.49922 2.50145 Alpha virt. eigenvalues -- 2.51049 2.51587 2.52236 2.53427 2.54130 Alpha virt. eigenvalues -- 2.55753 2.56703 2.57516 2.57948 2.58656 Alpha virt. eigenvalues -- 2.59247 2.59997 2.61628 2.62376 2.63047 Alpha virt. eigenvalues -- 2.63627 2.64375 2.65094 2.65643 2.65883 Alpha virt. eigenvalues -- 2.66709 2.68534 2.68755 2.70057 2.70948 Alpha virt. eigenvalues -- 2.71886 2.73105 2.74607 2.75484 2.75765 Alpha virt. eigenvalues -- 2.77849 2.78187 2.80025 2.81631 2.82410 Alpha virt. eigenvalues -- 2.83285 2.83547 2.84656 2.86855 2.88332 Alpha virt. eigenvalues -- 2.89891 2.91148 2.91714 2.93596 2.94534 Alpha virt. eigenvalues -- 2.96208 2.97253 3.02446 3.04048 3.05368 Alpha virt. eigenvalues -- 3.06097 3.06900 3.08220 3.09008 3.13116 Alpha virt. eigenvalues -- 3.14740 3.17697 3.18388 3.19577 3.21784 Alpha virt. eigenvalues -- 3.23531 3.25662 3.26908 3.29923 3.33758 Alpha virt. eigenvalues -- 3.36479 3.36918 3.38907 3.40054 3.46248 Alpha virt. eigenvalues -- 3.47619 3.48461 3.49129 3.50240 3.51859 Alpha virt. eigenvalues -- 3.52943 3.57921 3.59622 3.77974 3.79588 Alpha virt. eigenvalues -- 3.84048 3.96355 4.04006 4.06482 4.06967 Alpha virt. eigenvalues -- 4.10264 4.11843 4.13568 4.15751 4.16059 Alpha virt. eigenvalues -- 4.19168 4.23230 4.25539 4.27425 4.31604 Alpha virt. eigenvalues -- 4.34389 4.39023 4.41022 4.43182 4.44683 Alpha virt. eigenvalues -- 4.46047 4.47967 4.53449 4.64318 4.65114 Alpha virt. eigenvalues -- 4.69002 4.76304 4.87028 4.91544 5.31354 Alpha virt. eigenvalues -- 5.77799 Condensed to atoms (all 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0.000000 0.000000 18 C -0.009675 -0.000162 -0.000152 -0.010906 -0.000000 -0.000000 19 C -0.000197 -0.005348 -0.005455 -0.000184 -0.000000 0.000000 20 C -0.035615 0.002703 0.002717 -0.037071 -0.000000 -0.000000 21 C 0.374227 -0.028050 0.000463 0.004436 -0.000000 -0.000000 22 C -0.031219 0.379722 0.003860 0.000477 -0.000000 -0.000000 23 C 0.003380 -0.038785 -0.039296 0.003440 -0.000000 -0.000000 24 C 0.000502 0.003823 0.380550 -0.033368 0.000000 0.000000 25 C 0.004430 0.000503 -0.028263 0.377847 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.030123 -0.000042 27 C 0.000000 -0.000000 0.000000 0.000000 0.369498 0.005344 28 C 0.000000 -0.000000 0.000000 0.000000 -0.034203 -0.031958 29 C -0.000000 0.000000 0.000000 -0.000000 0.005379 0.373118 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000211 -0.030114 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004530 0.003409 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 -0.000000 34 H -0.000000 0.000000 -0.000001 0.001332 -0.000235 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000024 0.000000 36 H 0.002046 -0.000001 0.000000 -0.000005 0.000000 -0.000000 37 H 0.533624 -0.004255 0.000015 -0.000133 0.000000 -0.000000 38 H -0.004255 0.516677 -0.000129 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000129 0.516196 -0.004125 0.000000 -0.000000 40 H -0.000133 0.000014 -0.004125 0.520531 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.504453 -0.000120 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000120 0.516629 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.004932 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000025 0.000000 45 H -0.000000 0.000000 0.000000 -0.000001 -0.000017 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000066 0.000057 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000003 -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 0.000138 -0.000972 0.000100 0.002637 -0.000238 2 F 0.000035 0.014136 0.000130 -0.000005 -0.000002 0.000053 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003327 -0.002094 0.011340 0.000150 0.000028 5 N 0.000000 -0.033046 -0.033239 -0.000001 0.000001 -0.000000 6 N 0.000000 0.002922 0.004951 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000122 -0.000201 0.000000 0.000000 -0.000000 8 N 0.000000 0.000172 0.002104 0.004409 -0.000294 0.000108 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000216 -0.000003 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.000992 0.003995 -0.000000 -0.000000 0.000000 12 C 0.000005 0.367617 0.378063 0.000424 -0.000068 0.000052 13 C -0.000124 -0.031159 -0.034307 -0.006720 0.004635 -0.008523 14 C -0.000001 0.001036 -0.009593 -0.034120 -0.030825 -0.029992 15 C 0.000001 -0.000129 0.000038 0.386090 0.384843 0.383319 16 C -0.000000 0.000386 0.005690 -0.009049 -0.003625 0.005764 17 C 0.000000 0.000001 -0.000130 -0.000004 -0.000102 0.000001 18 C -0.000000 -0.000012 0.000645 0.000035 -0.000030 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000029 -0.000005 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.005317 -0.008479 0.005483 -0.001945 0.000059 0.007837 27 C 0.000214 -0.000134 -0.000088 0.000498 0.000015 0.000098 28 C 0.002815 0.000007 0.000001 -0.000001 0.000001 -0.000091 29 C -0.027675 -0.000013 -0.000000 -0.000001 -0.000000 -0.000013 30 C 0.368058 0.000192 0.000000 0.000004 -0.000000 -0.000040 31 C -0.030127 -0.000038 0.000122 0.000056 0.000072 0.001238 32 H -0.000000 0.000005 -0.000017 -0.000000 -0.000000 -0.000000 33 H 0.000015 0.000841 -0.000099 -0.000000 0.000000 0.000000 34 H -0.000000 0.000056 0.002362 0.000088 -0.000048 -0.000033 35 H 0.000003 0.000812 0.000174 0.004777 -0.003258 -0.003374 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000066 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000057 0.000003 -0.000010 42 H -0.004932 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.514962 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.525312 -0.020507 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020507 0.515869 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.540317 -0.026594 -0.024933 47 H -0.000000 -0.000001 -0.000003 -0.026594 0.548909 -0.025914 48 H -0.000001 -0.000006 -0.000003 -0.024933 -0.025914 0.541561 Mulliken charges: 1 1 S 0.339175 2 F -0.300570 3 F -0.301715 4 O -0.590949 5 N -0.285527 6 N -0.287848 7 N -0.515184 8 N -0.531801 9 N -0.528472 10 C 0.184851 11 C 0.271917 12 C -0.111245 13 C 0.239858 14 C -0.174135 15 C -0.377016 16 C 0.062566 17 C -0.397190 18 C 0.271477 19 C 0.280324 20 C 0.062550 21 C -0.154580 22 C -0.114681 23 C 0.042079 24 C -0.110636 25 C -0.143403 26 C -0.043988 27 C -0.185085 28 C 0.357275 29 C -0.185838 30 C -0.182653 31 C 0.329351 32 H 0.160348 33 H 0.182983 34 H 0.355014 35 H 0.168661 36 H 0.204980 37 H 0.158301 38 H 0.172752 39 H 0.173102 40 H 0.167918 41 H 0.178848 42 H 0.169663 43 H 0.171443 44 H 0.177688 45 H 0.181688 46 H 0.155147 47 H 0.149441 48 H 0.153115 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.339175 2 F -0.300570 3 F -0.301715 4 O -0.235936 5 N -0.285527 6 N -0.287848 7 N -0.515184 8 N -0.531801 9 N -0.528472 10 C 0.345199 11 C 0.454900 12 C 0.248132 13 C 0.239858 14 C -0.005474 15 C 0.080687 16 C 0.062566 17 C -0.192210 18 C 0.271477 19 C 0.280324 20 C 0.062550 21 C 0.003721 22 C 0.058071 23 C 0.042079 24 C 0.062466 25 C 0.024515 26 C -0.043988 27 C -0.006236 28 C 0.357275 29 C -0.016175 30 C -0.011210 31 C 0.329351 Electronic spatial extent (au): = 99943.4662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7371 Y= 0.5755 Z= -2.9570 Tot= 11.1517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.6580 YY= -194.9311 ZZ= -226.3295 XY= -88.0832 XZ= -81.7270 YZ= -6.9079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6482 YY= 11.3751 ZZ= -20.0233 XY= -88.0832 XZ= -81.7270 YZ= -6.9079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -285.8778 YYY= -5059.3576 ZZZ= -3797.5256 XYY= -921.5750 XXY= -1649.5284 XXZ= -1187.8655 XZZ= -916.3612 YZZ= -1527.8365 YYZ= -1198.9584 XYZ= -511.5154 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4018.5090 YYYY= -92728.3192 ZZZZ= -57318.0287 XXXY= -2093.4927 XXXZ= -2693.5149 YYYX= -10876.6953 YYYZ= -26999.4684 ZZZX= -11487.4845 ZZZY= -23426.5080 XXYY= -15853.7144 XXZZ= -10620.3921 YYZZ= -21417.7474 XXYZ= -8295.0491 YYXZ= -4594.6167 ZZXY= -4949.2704 N-N= 3.119249996622D+03 E-N=-1.043844943992D+04 KE= 1.781238948511D+03 IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jan 5 05:28:28 2024. Job cpu time: 1 days 17 hours 11 minutes 38.7 seconds. Elapsed time: 0 days 10 hours 19 minutes 4.2 seconds. File lengths (MBytes): RWF= 392 Int= 0 D2E= 0 Chk= 29 Scr= 1